============================================================================= 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 17.006 -1.046 -0.910 -99.200 -91.000 TYR 7 0.840 14.988 -8.079 0.936 -99.200 -91.000 HIS 15 0.900 23.672 -22.867 -0.845 -99.200 -91.000 PHE 18 1.000 20.145 -9.823 7.894 -99.200 -91.000 PHE 38 1.000 5.734 -13.558 1.962 -99.200 -91.000 PHE 59 1.000 15.903 -19.105 3.611 -99.200 -91.000 HIS 79 0.900 17.208 -7.304 -11.407 -99.200 -91.000 PHE 91 1.000 4.451 -8.325 -1.145 -99.200 -91.000 HIS 92 0.900 10.612 -4.738 -8.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA29 GLY 1 HA2 0.03 0.01 0.17 -0.51 4.01 3.71 1wuzA29 GLY 1 HA3 0.02 -0.12 0.17 -0.51 4.01 3.56 1wuzA29 ASN 2 H 0.02 0.05 0.07 -0.55 8.53 8.12 1wuzA29 ASN 2 HA 0.03 -0.12 0.43 -0.75 4.76 4.34 1wuzA29 ASN 2 HB2 0.04 0.21 0.20 -0.04 2.88 3.29 1wuzA29 ASN 2 HB3 0.03 -0.04 0.11 -0.04 2.79 2.85 1wuzA29 ASN 2 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1wuzA29 ASN 2 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.71 1wuzA29 SER 3 H 0.05 0.02 0.07 -0.55 8.46 8.05 1wuzA29 SER 3 HA 0.15 0.32 0.74 -0.75 4.49 4.95 1wuzA29 SER 3 HB2 0.15 -0.17 0.17 -0.04 3.95 4.06 1wuzA29 SER 3 HB3 0.35 0.05 0.24 -0.04 3.93 4.53 1wuzA29 GLN 4 H 0.06 0.09 0.02 -0.55 8.47 8.09 1wuzA29 GLN 4 HA 0.13 0.13 0.76 -0.75 4.36 4.63 1wuzA29 GLN 4 HB2 0.04 -0.10 0.16 -0.04 2.15 2.21 1wuzA29 GLN 4 HB3 0.07 0.03 0.15 -0.04 2.02 2.23 1wuzA29 GLN 4 HG2 0.09 0.01 -0.05 -0.04 2.40 2.41 1wuzA29 GLN 4 HG3 0.12 0.04 0.02 -0.04 2.39 2.53 1wuzA29 GLN 4 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1wuzA29 GLN 4 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1wuzA29 ILE 5 H 0.07 0.69 0.33 -0.55 8.25 8.79 1wuzA29 ILE 5 HA -0.08 0.15 0.91 -0.75 4.18 4.40 1wuzA29 ILE 5 HB -0.06 -0.02 -0.06 -0.04 1.89 1.71 1wuzA29 ILE 5 HG12 0.05 0.01 -0.56 -0.04 1.49 0.95 1wuzA29 ILE 5 HG13 0.00 0.01 -0.29 -0.04 1.21 0.89 1wuzA29 ILE 5 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1wuzA29 ILE 5 HD13 -0.01 0.05 -0.28 -0.04 0.88 0.61 1wuzA29 HIS 6 H -0.47 0.25 0.18 -0.55 8.41 7.83 1wuzA29 HIS 6 HA -0.43 -0.00 0.93 -0.75 4.63 4.37 1wuzA29 HIS 6 HB2 -0.11 0.13 0.16 -0.04 3.26 3.40 1wuzA29 HIS 6 HB3 -0.11 -0.03 -0.03 -0.04 3.20 2.98 1wuzA29 HIS 6 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.76 1wuzA29 HIS 6 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1wuzA29 TYR 7 H -0.18 0.36 0.16 -0.55 8.29 8.07 1wuzA29 TYR 7 HA -0.05 0.19 0.94 -0.75 4.56 4.89 1wuzA29 TYR 7 HB2 -0.08 -0.05 -0.21 -0.04 3.06 2.68 1wuzA29 TYR 7 HB3 -0.14 0.20 -0.29 -0.04 2.98 2.72 1wuzA29 TYR 7 HD2 -0.07 0.15 -0.37 -0.04 7.15 6.81 1wuzA29 TYR 7 HE2 -0.04 0.05 -0.28 -0.04 6.85 6.54 1wuzA29 SER 8 H 0.00 0.38 0.27 -0.55 8.46 8.57 1wuzA29 SER 8 HA 0.01 0.17 1.06 -0.75 4.49 4.97 1wuzA29 SER 8 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 1wuzA29 SER 8 HB3 0.03 0.01 -0.00 -0.04 3.93 3.93 1wuzA29 ILE 9 H -0.02 0.51 0.25 -0.55 8.25 8.43 1wuzA29 ILE 9 HA -0.09 0.30 0.99 -0.75 4.18 4.63 1wuzA29 ILE 9 HB -0.07 -0.00 -0.09 -0.04 1.89 1.68 1wuzA29 ILE 9 HG12 -0.01 0.18 -0.09 -0.04 1.49 1.53 1wuzA29 ILE 9 HG13 -0.00 -0.08 -0.13 -0.04 1.21 0.96 1wuzA29 ILE 9 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1wuzA29 ILE 9 HD13 0.00 -0.05 -0.34 -0.04 0.88 0.46 1wuzA29 PRO 10 HA -0.00 0.05 0.64 -0.51 4.44 4.62 1wuzA29 PRO 10 HB2 0.01 0.12 0.04 -0.04 2.28 2.41 1wuzA29 PRO 10 HB3 0.01 0.00 0.15 -0.04 2.02 2.14 1wuzA29 PRO 10 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 1wuzA29 PRO 10 HG3 0.03 0.03 0.11 -0.04 2.03 2.15 1wuzA29 PRO 10 HD2 -0.02 0.17 0.28 -0.04 3.68 4.06 1wuzA29 PRO 10 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 1wuzA29 GLU 11 H 0.00 0.33 0.26 -0.55 8.60 8.64 1wuzA29 GLU 11 HA 0.00 0.03 0.32 -0.75 4.29 3.88 1wuzA29 GLU 11 HB2 0.00 0.09 0.06 -0.04 2.09 2.20 1wuzA29 GLU 11 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.87 1wuzA29 GLU 11 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1wuzA29 GLU 11 HG3 -0.00 0.00 -0.12 -0.04 2.34 2.17 1wuzA29 GLU 12 H 0.01 0.25 -0.19 -0.55 8.60 8.12 1wuzA29 GLU 12 HA 0.00 -0.17 0.18 -0.75 4.29 3.55 1wuzA29 GLU 12 HB2 0.00 -0.08 -0.29 -0.04 2.09 1.68 1wuzA29 GLU 12 HB3 0.00 0.21 0.22 -0.04 1.99 2.38 1wuzA29 GLU 12 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.38 1wuzA29 GLU 12 HG3 -0.00 -0.12 0.08 -0.04 2.34 2.26 1wuzA29 ALA 13 H 0.02 -0.01 -0.22 -0.55 8.40 7.64 1wuzA29 ALA 13 HA 0.02 0.10 0.57 -0.75 4.34 4.27 1wuzA29 ALA 13 HB3 0.03 0.06 0.03 -0.04 1.41 1.48 1wuzA29 LYS 14 H 0.01 0.18 0.19 -0.55 8.42 8.26 1wuzA29 LYS 14 HA -0.09 0.01 0.42 -0.75 4.32 3.91 1wuzA29 LYS 14 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 1wuzA29 LYS 14 HB3 -0.01 0.09 -0.09 -0.04 1.79 1.74 1wuzA29 LYS 14 HG2 -0.09 0.05 0.05 -0.04 1.46 1.42 1wuzA29 LYS 14 HG3 -0.14 -0.05 0.08 -0.04 1.46 1.30 1wuzA29 LYS 14 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.60 1wuzA29 LYS 14 HD3 -0.03 0.02 0.04 -0.04 1.68 1.66 1wuzA29 LYS 14 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1wuzA29 LYS 14 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1wuzA29 HIS 15 H -0.25 0.08 0.13 -0.55 8.41 7.83 1wuzA29 HIS 15 HA 0.08 0.03 0.30 -0.75 4.63 4.30 1wuzA29 HIS 15 HB2 0.03 -0.02 0.13 -0.04 3.26 3.37 1wuzA29 HIS 15 HB3 0.06 0.08 0.02 -0.04 3.20 3.31 1wuzA29 HIS 15 HD2 0.05 0.04 -0.01 -0.04 6.97 7.00 1wuzA29 HIS 15 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1wuzA29 GLY 16 H 0.23 0.30 0.29 -0.55 8.43 8.71 1wuzA29 GLY 16 HA2 0.10 -0.02 0.31 -0.51 4.01 3.89 1wuzA29 GLY 16 HA3 0.04 0.18 0.84 -0.51 4.01 4.56 1wuzA29 THR 17 H 0.14 0.21 0.16 -0.55 8.28 8.24 1wuzA29 THR 17 HA 0.11 0.08 0.60 -0.75 4.39 4.42 1wuzA29 THR 17 HB 0.08 -0.07 0.05 -0.04 4.32 4.34 1wuzA29 THR 17 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1wuzA29 PHE 18 H 0.22 0.11 0.21 -0.55 8.34 8.32 1wuzA29 PHE 18 HA 0.04 0.09 0.51 -0.75 4.62 4.51 1wuzA29 PHE 18 HB2 0.02 0.01 0.13 -0.04 3.15 3.26 1wuzA29 PHE 18 HB3 0.02 0.00 0.17 -0.04 3.06 3.21 1wuzA29 PHE 18 HD2 -0.01 0.00 0.04 -0.04 7.28 7.27 1wuzA29 PHE 18 HE2 -0.04 -0.07 -0.11 -0.04 7.38 7.12 1wuzA29 PHE 18 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.15 1wuzA29 VAL 19 H -0.18 0.27 0.38 -0.55 8.24 8.16 1wuzA29 VAL 19 HA -0.39 0.32 0.90 -0.75 4.13 4.20 1wuzA29 VAL 19 HB -0.17 -0.07 -0.09 -0.04 2.12 1.75 1wuzA29 VAL 19 HG13 0.03 -0.03 -0.30 -0.04 0.97 0.64 1wuzA29 VAL 19 HG23 -0.04 0.02 -0.43 -0.04 0.95 0.46 1wuzA29 GLY 20 H -0.34 0.17 0.34 -0.55 8.43 8.06 1wuzA29 GLY 20 HA2 -0.14 0.12 0.39 -0.51 4.01 3.87 1wuzA29 GLY 20 HA3 -0.38 0.12 0.44 -0.51 4.01 3.68 1wuzA29 ARG 21 H -0.03 0.26 0.10 -0.55 8.46 8.24 1wuzA29 ARG 21 HA -0.06 0.18 0.89 -0.75 4.34 4.60 1wuzA29 ARG 21 HB2 -0.02 0.05 0.24 -0.04 1.90 2.13 1wuzA29 ARG 21 HB3 -0.04 -0.04 0.19 -0.04 1.80 1.87 1wuzA29 ARG 21 HG2 -0.01 0.08 0.05 -0.04 1.67 1.74 1wuzA29 ARG 21 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.62 1wuzA29 ARG 21 HD2 0.20 -0.01 0.04 -0.04 3.22 3.41 1wuzA29 ARG 21 HD3 0.05 0.01 0.10 -0.04 3.22 3.35 1wuzA29 ILE 22 H -0.31 0.31 -0.02 -0.55 8.25 7.67 1wuzA29 ILE 22 HA -0.00 0.10 0.19 -0.75 4.18 3.71 1wuzA29 ILE 22 HB -0.13 -0.01 -0.09 -0.04 1.89 1.63 1wuzA29 ILE 22 HG12 0.15 0.04 -0.39 -0.04 1.49 1.25 1wuzA29 ILE 22 HG13 0.22 0.05 -0.13 -0.04 1.21 1.30 1wuzA29 ILE 22 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.68 1wuzA29 ILE 22 HD13 0.30 0.00 -0.17 -0.04 0.88 0.97 1wuzA29 ALA 23 H -0.11 0.27 -0.16 -0.55 8.40 7.85 1wuzA29 ALA 23 HA -0.15 0.13 0.40 -0.75 4.34 3.95 1wuzA29 ALA 23 HB3 -0.16 0.06 0.03 -0.04 1.41 1.30 1wuzA29 GLN 24 H -0.07 0.07 -0.12 -0.55 8.47 7.81 1wuzA29 GLN 24 HA -0.05 0.06 0.38 -0.75 4.36 4.00 1wuzA29 GLN 24 HB2 -0.04 -0.05 0.15 -0.04 2.15 2.17 1wuzA29 GLN 24 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1wuzA29 GLN 24 HG2 -0.03 0.04 0.08 -0.04 2.40 2.45 1wuzA29 GLN 24 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.35 1wuzA29 GLN 24 HE21 -0.01 0.07 -0.29 -0.04 6.97 6.70 1wuzA29 GLN 24 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1wuzA29 ASP 25 H -0.03 0.56 -0.31 -0.55 8.40 8.07 1wuzA29 ASP 25 HA -0.02 0.06 0.47 -0.75 4.63 4.39 1wuzA29 ASP 25 HB2 0.09 0.05 -0.05 -0.04 2.71 2.76 1wuzA29 ASP 25 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 1wuzA29 LEU 26 H -0.07 0.15 -0.41 -0.55 8.37 7.50 1wuzA29 LEU 26 HA -0.18 0.07 0.50 -0.75 4.35 3.99 1wuzA29 LEU 26 HB2 -0.17 0.04 0.25 -0.04 1.64 1.72 1wuzA29 LEU 26 HB3 -0.28 -0.05 -0.13 -0.04 1.64 1.13 1wuzA29 LEU 26 HG -1.19 0.02 -0.05 -0.04 1.64 0.39 1wuzA29 LEU 26 HD13 -0.11 -0.04 -0.13 -0.04 0.93 0.61 1wuzA29 LEU 26 HD23 -0.29 -0.04 -0.16 -0.04 0.89 0.35 1wuzA29 GLY 27 H -0.08 0.56 -0.01 -0.55 8.43 8.35 1wuzA29 GLY 27 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 1wuzA29 GLY 27 HA3 -0.03 0.16 0.66 -0.51 4.01 4.29 1wuzA29 LEU 28 H -0.07 0.21 0.08 -0.55 8.37 8.04 1wuzA29 LEU 28 HA -0.01 0.20 0.80 -0.75 4.35 4.58 1wuzA29 LEU 28 HB2 -0.04 0.02 -0.12 -0.04 1.64 1.46 1wuzA29 LEU 28 HB3 0.02 0.11 -0.07 -0.04 1.64 1.66 1wuzA29 LEU 28 HG -0.10 0.00 -0.43 -0.04 1.64 1.07 1wuzA29 LEU 28 HD13 -0.17 0.03 -0.07 -0.04 0.93 0.67 1wuzA29 LEU 28 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1wuzA29 GLU 29 H -0.02 0.18 0.09 -0.55 8.60 8.31 1wuzA29 GLU 29 HA -0.04 0.14 0.53 -0.75 4.29 4.18 1wuzA29 GLU 29 HB2 -0.01 0.12 0.12 -0.04 2.09 2.28 1wuzA29 GLU 29 HB3 -0.02 -0.20 -0.03 -0.04 1.99 1.70 1wuzA29 GLU 29 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 1wuzA29 GLU 29 HG3 -0.02 0.09 0.01 -0.04 2.34 2.37 1wuzA29 LEU 30 H -0.04 0.22 0.17 -0.55 8.37 8.17 1wuzA29 LEU 30 HA -0.10 0.12 0.43 -0.75 4.35 4.05 1wuzA29 LEU 30 HB2 -0.05 0.00 0.14 -0.04 1.64 1.69 1wuzA29 LEU 30 HB3 -0.04 0.09 -0.05 -0.04 1.64 1.60 1wuzA29 LEU 30 HG -0.05 0.05 -0.11 -0.04 1.64 1.49 1wuzA29 LEU 30 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1wuzA29 LEU 30 HD23 -0.09 0.04 -0.21 -0.04 0.89 0.59 1wuzA29 THR 31 H -0.03 0.06 -0.16 -0.55 8.28 7.61 1wuzA29 THR 31 HA -0.02 0.22 0.72 -0.75 4.39 4.55 1wuzA29 THR 31 HB -0.01 0.06 0.15 -0.04 4.32 4.48 1wuzA29 THR 31 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 1wuzA29 GLU 32 H -0.03 0.18 -0.62 -0.55 8.60 7.58 1wuzA29 GLU 32 HA 0.01 0.23 0.76 -0.75 4.29 4.53 1wuzA29 GLU 32 HB2 0.00 -0.12 0.00 -0.04 2.09 1.93 1wuzA29 GLU 32 HB3 0.00 0.08 -0.00 -0.04 1.99 2.03 1wuzA29 GLU 32 HG2 0.03 0.00 0.01 -0.04 2.34 2.35 1wuzA29 GLU 32 HG3 0.04 0.08 0.08 -0.04 2.34 2.50 1wuzA29 LEU 33 H -0.04 0.11 -0.26 -0.55 8.37 7.63 1wuzA29 LEU 33 HA 0.06 0.16 0.36 -0.75 4.35 4.18 1wuzA29 LEU 33 HB2 -0.09 0.04 0.07 -0.04 1.64 1.62 1wuzA29 LEU 33 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.38 1wuzA29 LEU 33 HG -0.19 0.16 -0.00 -0.04 1.64 1.56 1wuzA29 LEU 33 HD13 -0.22 0.04 0.03 -0.04 0.93 0.75 1wuzA29 LEU 33 HD23 -1.04 -0.01 -0.11 -0.04 0.89 -0.31 1wuzA29 VAL 34 H 0.01 0.10 -0.23 -0.55 8.24 7.57 1wuzA29 VAL 34 HA 0.06 0.03 0.36 -0.75 4.13 3.83 1wuzA29 VAL 34 HB 0.02 0.06 0.06 -0.04 2.12 2.22 1wuzA29 VAL 34 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 1wuzA29 VAL 34 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 1wuzA29 PRO 35 HA 0.04 0.04 0.43 -0.51 4.44 4.44 1wuzA29 PRO 35 HB2 0.03 0.07 0.02 -0.04 2.28 2.35 1wuzA29 PRO 35 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1wuzA29 PRO 35 HG2 0.03 0.26 0.03 -0.04 2.03 2.31 1wuzA29 PRO 35 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1wuzA29 PRO 35 HD2 0.03 -0.21 -0.71 -0.04 3.68 2.74 1wuzA29 PRO 35 HD3 0.02 0.11 0.03 -0.04 3.65 3.77 1wuzA29 ARG 36 H 0.08 0.10 -0.76 -0.55 8.46 7.33 1wuzA29 ARG 36 HA 0.08 0.40 0.75 -0.75 4.34 4.81 1wuzA29 ARG 36 HB2 0.15 -0.08 0.18 -0.04 1.90 2.11 1wuzA29 ARG 36 HB3 0.20 -0.12 0.01 -0.04 1.80 1.85 1wuzA29 ARG 36 HG2 0.10 0.21 0.22 -0.04 1.67 2.16 1wuzA29 ARG 36 HG3 0.07 -0.07 0.02 -0.04 1.67 1.64 1wuzA29 ARG 36 HD2 0.07 -0.14 -0.22 -0.04 3.22 2.88 1wuzA29 ARG 36 HD3 0.16 -0.08 -0.12 -0.04 3.22 3.14 1wuzA29 LEU 37 H 0.08 0.20 -0.53 -0.55 8.37 7.57 1wuzA29 LEU 37 HA 0.07 0.01 0.34 -0.75 4.35 4.02 1wuzA29 LEU 37 HB2 0.04 0.31 -0.18 -0.04 1.64 1.77 1wuzA29 LEU 37 HB3 0.02 -0.12 0.22 -0.04 1.64 1.72 1wuzA29 LEU 37 HG 0.02 -0.09 -0.01 -0.04 1.64 1.51 1wuzA29 LEU 37 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1wuzA29 LEU 37 HD23 0.04 0.06 -0.06 -0.04 0.89 0.88 1wuzA29 PHE 38 H 0.23 0.29 -0.09 -0.55 8.34 8.22 1wuzA29 PHE 38 HA 0.07 0.15 0.54 -0.75 4.62 4.62 1wuzA29 PHE 38 HB2 0.05 0.06 0.02 -0.04 3.15 3.24 1wuzA29 PHE 38 HB3 0.05 -0.12 -0.06 -0.04 3.06 2.89 1wuzA29 PHE 38 HD2 0.09 0.02 -0.19 -0.04 7.28 7.16 1wuzA29 PHE 38 HE2 0.13 -0.04 -0.17 -0.04 7.38 7.26 1wuzA29 PHE 38 HZ 0.06 -0.02 -0.19 -0.04 7.32 7.13 1wuzA29 ARG 39 H -0.39 0.62 0.38 -0.55 8.46 8.51 1wuzA29 ARG 39 HA 0.05 0.01 0.73 -0.75 4.34 4.37 1wuzA29 ARG 39 HB2 -0.05 0.12 -0.11 -0.04 1.90 1.82 1wuzA29 ARG 39 HB3 -0.04 -0.04 -0.05 -0.04 1.80 1.63 1wuzA29 ARG 39 HG2 0.04 0.00 0.17 -0.04 1.67 1.84 1wuzA29 ARG 39 HG3 0.02 0.03 -0.16 -0.04 1.67 1.51 1wuzA29 ARG 39 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1wuzA29 ARG 39 HD3 0.01 -0.01 0.07 -0.04 3.22 3.24 1wuzA29 VAL 40 H 0.02 0.16 0.24 -0.55 8.24 8.10 1wuzA29 VAL 40 HA -0.04 0.11 1.05 -0.75 4.13 4.49 1wuzA29 VAL 40 HB 0.00 0.03 0.22 -0.04 2.12 2.32 1wuzA29 VAL 40 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 1wuzA29 VAL 40 HG23 0.06 0.01 -0.03 -0.04 0.95 0.94 1wuzA29 ALA 41 H -0.03 0.38 0.40 -0.55 8.40 8.60 1wuzA29 ALA 41 HA -0.02 0.17 0.69 -0.75 4.34 4.43 1wuzA29 ALA 41 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1wuzA29 SER 42 H -0.02 0.35 0.30 -0.55 8.46 8.55 1wuzA29 SER 42 HA -0.02 0.10 0.77 -0.75 4.49 4.58 1wuzA29 SER 42 HB2 -0.01 0.22 0.28 -0.04 3.95 4.41 1wuzA29 SER 42 HB3 -0.01 -0.01 -0.09 -0.04 3.93 3.77 1wuzA29 LYS 43 H -0.02 0.20 0.12 -0.55 8.42 8.17 1wuzA29 LYS 43 HA -0.02 0.23 0.66 -0.75 4.32 4.44 1wuzA29 LYS 43 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 1wuzA29 LYS 43 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 1wuzA29 LYS 43 HG2 -0.02 0.02 0.09 -0.04 1.46 1.50 1wuzA29 LYS 43 HG3 -0.02 0.05 0.12 -0.04 1.46 1.57 1wuzA29 LYS 43 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1wuzA29 LYS 43 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1wuzA29 LYS 43 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1wuzA29 LYS 43 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1wuzA29 ASP 44 H -0.01 -0.19 -0.48 -0.55 8.40 7.17 1wuzA29 ASP 44 HA -0.01 0.31 0.95 -0.75 4.63 5.13 1wuzA29 ASP 44 HB2 0.00 -0.15 0.17 -0.04 2.71 2.69 1wuzA29 ASP 44 HB3 0.00 0.09 0.04 -0.04 2.70 2.79 1wuzA29 ARG 45 H -0.00 -0.08 0.15 -0.55 8.46 7.98 1wuzA29 ARG 45 HA -0.00 0.34 0.91 -0.75 4.34 4.84 1wuzA29 ARG 45 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 1wuzA29 ARG 45 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.66 1wuzA29 ARG 45 HG2 0.00 0.03 0.08 -0.04 1.67 1.74 1wuzA29 ARG 45 HG3 0.00 0.09 -0.01 -0.04 1.67 1.71 1wuzA29 ARG 45 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 1wuzA29 ARG 45 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1wuzA29 GLY 46 H -0.00 -0.18 0.09 -0.55 8.43 7.79 1wuzA29 GLY 46 HA2 -0.01 -0.12 0.37 -0.51 4.01 3.74 1wuzA29 GLY 46 HA3 -0.01 0.23 0.48 -0.51 4.01 4.21 1wuzA29 ASP 47 H -0.00 -0.08 -0.60 -0.55 8.40 7.17 1wuzA29 ASP 47 HA -0.01 0.22 0.74 -0.75 4.63 4.83 1wuzA29 ASP 47 HB2 -0.00 0.10 -0.17 -0.04 2.71 2.60 1wuzA29 ASP 47 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.72 1wuzA29 LEU 48 H -0.01 0.04 -0.12 -0.55 8.37 7.73 1wuzA29 LEU 48 HA 0.00 0.22 0.80 -0.75 4.35 4.62 1wuzA29 LEU 48 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 1wuzA29 LEU 48 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 1wuzA29 LEU 48 HG 0.00 0.07 -0.14 -0.04 1.64 1.53 1wuzA29 LEU 48 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.88 1wuzA29 LEU 48 HD23 0.01 0.05 0.02 -0.04 0.89 0.93 1wuzA29 LEU 49 H -0.03 0.10 0.05 -0.55 8.37 7.95 1wuzA29 LEU 49 HA -0.07 0.11 0.55 -0.75 4.35 4.18 1wuzA29 LEU 49 HB2 -0.02 -0.08 -0.22 -0.04 1.64 1.28 1wuzA29 LEU 49 HB3 -0.10 0.05 -0.18 -0.04 1.64 1.37 1wuzA29 LEU 49 HG -0.01 -0.10 0.08 -0.04 1.64 1.56 1wuzA29 LEU 49 HD13 0.00 0.00 -0.37 -0.04 0.93 0.52 1wuzA29 LEU 49 HD23 0.01 0.01 -0.33 -0.04 0.89 0.53 1wuzA29 GLU 50 H -0.52 0.55 0.13 -0.55 8.60 8.22 1wuzA29 GLU 50 HA -0.18 0.11 0.80 -0.75 4.29 4.27 1wuzA29 GLU 50 HB2 -0.08 -0.00 -0.09 -0.04 2.09 1.88 1wuzA29 GLU 50 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.93 1wuzA29 GLU 50 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 1wuzA29 GLU 50 HG3 -0.02 0.10 -0.22 -0.04 2.34 2.15 1wuzA29 VAL 51 H -0.08 0.16 0.10 -0.55 8.24 7.88 1wuzA29 VAL 51 HA -0.21 0.16 0.84 -0.75 4.13 4.17 1wuzA29 VAL 51 HB 0.05 -0.02 -0.12 -0.04 2.12 1.99 1wuzA29 VAL 51 HG13 0.27 0.01 -0.09 -0.04 0.97 1.12 1wuzA29 VAL 51 HG23 -0.03 0.00 -0.38 -0.04 0.95 0.50 1wuzA29 ASN 52 H 0.17 0.78 0.28 -0.55 8.53 9.21 1wuzA29 ASN 52 HA 0.28 0.21 0.89 -0.75 4.76 5.38 1wuzA29 ASN 52 HB2 0.37 0.12 0.03 -0.04 2.88 3.37 1wuzA29 ASN 52 HB3 0.19 -0.06 0.21 -0.04 2.79 3.09 1wuzA29 ASN 52 HD21 0.01 0.07 -0.00 -0.04 7.03 7.06 1wuzA29 ASN 52 HD22 -0.02 0.06 0.00 -0.04 7.74 7.75 1wuzA29 LEU 53 H 0.09 0.33 0.15 -0.55 8.37 8.39 1wuzA29 LEU 53 HA -0.03 0.06 0.37 -0.75 4.35 4.00 1wuzA29 LEU 53 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1wuzA29 LEU 53 HB3 0.01 0.07 0.04 -0.04 1.64 1.71 1wuzA29 LEU 53 HG -0.00 -0.03 -0.04 -0.04 1.64 1.53 1wuzA29 LEU 53 HD13 0.09 0.04 0.01 -0.04 0.93 1.03 1wuzA29 LEU 53 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 1wuzA29 GLN 54 H 0.03 -0.02 -0.54 -0.55 8.47 7.40 1wuzA29 GLN 54 HA -0.00 0.11 0.35 -0.75 4.36 4.06 1wuzA29 GLN 54 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 1wuzA29 GLN 54 HB3 0.01 -0.06 0.03 -0.04 2.02 1.95 1wuzA29 GLN 54 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.25 1wuzA29 GLN 54 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 1wuzA29 GLN 54 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1wuzA29 GLN 54 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.64 1wuzA29 ASN 55 H 0.01 0.12 -0.13 -0.55 8.53 7.97 1wuzA29 ASN 55 HA -0.03 0.23 0.69 -0.75 4.76 4.90 1wuzA29 ASN 55 HB2 -0.02 -0.05 -0.14 -0.04 2.88 2.63 1wuzA29 ASN 55 HB3 -0.03 -0.04 0.09 -0.04 2.79 2.77 1wuzA29 ASN 55 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.94 1wuzA29 ASN 55 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 1wuzA29 GLY 56 H -0.03 0.25 -0.01 -0.55 8.43 8.09 1wuzA29 GLY 56 HA2 -0.09 0.05 0.24 -0.51 4.01 3.69 1wuzA29 GLY 56 HA3 -0.10 0.01 0.37 -0.51 4.01 3.78 1wuzA29 ILE 57 H 0.02 0.11 -0.17 -0.55 8.25 7.67 1wuzA29 ILE 57 HA 0.01 0.14 0.87 -0.75 4.18 4.44 1wuzA29 ILE 57 HB 0.01 0.09 -0.04 -0.04 1.89 1.91 1wuzA29 ILE 57 HG12 0.09 0.03 -0.05 -0.04 1.49 1.53 1wuzA29 ILE 57 HG13 0.23 0.07 -0.17 -0.04 1.21 1.30 1wuzA29 ILE 57 HG23 0.13 -0.02 -0.07 -0.04 0.93 0.93 1wuzA29 ILE 57 HD13 0.15 0.02 0.03 -0.04 0.88 1.04 1wuzA29 LEU 58 H 0.01 0.45 0.36 -0.55 8.37 8.65 1wuzA29 LEU 58 HA -0.16 0.14 0.85 -0.75 4.35 4.42 1wuzA29 LEU 58 HB2 -0.38 0.00 0.14 -0.04 1.64 1.36 1wuzA29 LEU 58 HB3 -0.26 -0.14 0.09 -0.04 1.64 1.29 1wuzA29 LEU 58 HG -0.15 -0.01 -0.20 -0.04 1.64 1.24 1wuzA29 LEU 58 HD13 -0.13 0.03 -0.32 -0.04 0.93 0.47 1wuzA29 LEU 58 HD23 -0.07 -0.01 -0.27 -0.04 0.89 0.50 1wuzA29 PHE 59 H -0.57 0.54 0.29 -0.55 8.34 8.05 1wuzA29 PHE 59 HA 0.05 0.40 0.87 -0.75 4.62 5.18 1wuzA29 PHE 59 HB2 0.05 -0.08 -0.03 -0.04 3.15 3.05 1wuzA29 PHE 59 HB3 0.05 -0.02 -0.16 -0.04 3.06 2.89 1wuzA29 PHE 59 HD2 0.03 0.07 -0.16 -0.04 7.28 7.17 1wuzA29 PHE 59 HE2 0.02 -0.05 -0.41 -0.04 7.38 6.90 1wuzA29 PHE 59 HZ 0.03 0.01 -0.23 -0.04 7.32 7.08 1wuzA29 VAL 60 H 0.18 0.45 0.19 -0.55 8.24 8.51 1wuzA29 VAL 60 HA 0.05 0.06 0.41 -0.75 4.13 3.89 1wuzA29 VAL 60 HB 0.15 -0.10 0.03 -0.04 2.12 2.17 1wuzA29 VAL 60 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1wuzA29 VAL 60 HG23 0.05 0.06 -0.06 -0.04 0.95 0.97 1wuzA29 ASN 61 H 0.05 0.41 0.18 -0.55 8.53 8.62 1wuzA29 ASN 61 HA -0.02 0.07 0.59 -0.75 4.76 4.64 1wuzA29 ASN 61 HB2 0.07 -0.01 -0.35 -0.04 2.88 2.54 1wuzA29 ASN 61 HB3 -0.01 -0.11 -0.55 -0.04 2.79 2.08 1wuzA29 ASN 61 HD21 0.23 0.07 -0.02 -0.04 7.03 7.26 1wuzA29 ASN 61 HD22 0.06 -0.00 -0.06 -0.04 7.74 7.69 1wuzA29 SER 62 H 0.13 0.18 0.06 -0.55 8.46 8.28 1wuzA29 SER 62 HA 0.03 0.11 0.38 -0.75 4.49 4.25 1wuzA29 SER 62 HB2 0.02 0.16 -0.26 -0.04 3.95 3.82 1wuzA29 SER 62 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 1wuzA29 ARG 63 H 0.07 0.22 0.12 -0.55 8.46 8.32 1wuzA29 ARG 63 HA 0.09 0.05 0.72 -0.75 4.34 4.45 1wuzA29 ARG 63 HB2 0.05 0.08 0.15 -0.04 1.90 2.14 1wuzA29 ARG 63 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.73 1wuzA29 ARG 63 HG2 0.04 0.06 0.01 -0.04 1.67 1.73 1wuzA29 ARG 63 HG3 0.04 -0.07 0.04 -0.04 1.67 1.65 1wuzA29 ARG 63 HD2 0.12 0.02 -0.06 -0.04 3.22 3.25 1wuzA29 ARG 63 HD3 0.14 -0.10 -0.14 -0.04 3.22 3.07 1wuzA29 ILE 64 H 0.04 0.19 0.22 -0.55 8.25 8.15 1wuzA29 ILE 64 HA 0.02 0.28 0.82 -0.75 4.18 4.55 1wuzA29 ILE 64 HB 0.02 -0.15 0.07 -0.04 1.89 1.79 1wuzA29 ILE 64 HG12 0.07 0.17 -0.14 -0.04 1.49 1.55 1wuzA29 ILE 64 HG13 0.04 0.05 -0.08 -0.04 1.21 1.18 1wuzA29 ILE 64 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 1wuzA29 ILE 64 HD13 0.03 -0.00 -0.34 -0.04 0.88 0.53 1wuzA29 ASP 65 H 0.01 0.05 0.10 -0.55 8.40 8.02 1wuzA29 ASP 65 HA 0.00 0.05 0.46 -0.75 4.63 4.39 1wuzA29 ASP 65 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1wuzA29 ASP 65 HB3 -0.01 0.13 0.15 -0.04 2.70 2.93 1wuzA29 ARG 66 H 0.00 0.20 0.20 -0.55 8.46 8.31 1wuzA29 ARG 66 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1wuzA29 ARG 66 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1wuzA29 ARG 66 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1wuzA29 ARG 66 HG2 0.00 -0.21 0.05 -0.04 1.67 1.48 1wuzA29 ARG 66 HG3 0.00 0.14 -0.03 -0.04 1.67 1.73 1wuzA29 ARG 66 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 1wuzA29 ARG 66 HD3 0.00 -0.13 0.07 -0.04 3.22 3.12 1wuzA29 GLU 67 H 0.00 -0.11 -0.66 -0.55 8.60 7.30 1wuzA29 GLU 67 HA 0.00 0.16 0.34 -0.75 4.29 4.04 1wuzA29 GLU 67 HB2 0.00 -0.14 0.01 -0.04 2.09 1.92 1wuzA29 GLU 67 HB3 0.00 0.08 -0.08 -0.04 1.99 1.96 1wuzA29 GLU 67 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 1wuzA29 GLU 67 HG3 0.00 0.02 -0.08 -0.04 2.34 2.24 1wuzA29 GLU 68 H 0.01 -0.08 -0.18 -0.55 8.60 7.80 1wuzA29 GLU 68 HA 0.01 0.16 0.49 -0.75 4.29 4.21 1wuzA29 GLU 68 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 1wuzA29 GLU 68 HB3 0.02 -0.11 -0.02 -0.04 1.99 1.84 1wuzA29 GLU 68 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.22 1wuzA29 GLU 68 HG3 0.02 0.10 -0.03 -0.04 2.34 2.39 1wuzA29 LEU 69 H 0.01 0.26 -0.22 -0.55 8.37 7.87 1wuzA29 LEU 69 HA 0.01 0.06 0.26 -0.75 4.35 3.93 1wuzA29 LEU 69 HB2 0.01 -0.17 -0.34 -0.04 1.64 1.11 1wuzA29 LEU 69 HB3 0.01 -0.27 -0.12 -0.04 1.64 1.21 1wuzA29 LEU 69 HG 0.00 -0.01 -0.19 -0.04 1.64 1.41 1wuzA29 LEU 69 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1wuzA29 LEU 69 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1wuzA29 CYS 70 H 0.01 -0.01 -0.24 -0.55 8.50 7.71 1wuzA29 CYS 70 HA 0.01 0.19 0.40 -0.75 4.58 4.42 1wuzA29 CYS 70 HB2 0.00 -0.02 -0.29 -0.04 2.97 2.62 1wuzA29 CYS 70 HB3 0.00 0.15 -0.05 -0.04 2.97 3.03 1wuzA29 GLY 71 H 0.00 -0.02 0.05 -0.55 8.43 7.91 1wuzA29 GLY 71 HA2 0.00 -0.11 0.42 -0.51 4.01 3.82 1wuzA29 GLY 71 HA3 0.00 0.25 0.50 -0.51 4.01 4.25 1wuzA29 ARG 72 H 0.00 0.61 0.22 -0.55 8.46 8.74 1wuzA29 ARG 72 HA 0.00 0.03 0.45 -0.75 4.34 4.07 1wuzA29 ARG 72 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 1wuzA29 ARG 72 HB3 0.00 -0.01 0.12 -0.04 1.80 1.87 1wuzA29 ARG 72 HG2 0.00 0.12 0.11 -0.04 1.67 1.86 1wuzA29 ARG 72 HG3 0.00 -0.05 0.12 -0.04 1.67 1.70 1wuzA29 ARG 72 HD2 0.00 -0.07 0.07 -0.04 3.22 3.18 1wuzA29 ARG 72 HD3 0.00 -0.03 0.12 -0.04 3.22 3.28 1wuzA29 SER 73 H -0.00 0.64 0.05 -0.55 8.46 8.60 1wuzA29 SER 73 HA -0.00 0.07 0.56 -0.75 4.49 4.37 1wuzA29 SER 73 HB2 -0.00 -0.07 -0.37 -0.04 3.95 3.46 1wuzA29 SER 73 HB3 -0.00 -0.03 -0.23 -0.04 3.93 3.63 1wuzA29 ALA 74 H -0.00 0.19 0.09 -0.55 8.40 8.13 1wuzA29 ALA 74 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1wuzA29 ALA 74 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1wuzA29 GLU 75 H -0.00 0.05 -0.50 -0.55 8.60 7.60 1wuzA29 GLU 75 HA -0.01 0.10 0.44 -0.75 4.29 4.06 1wuzA29 GLU 75 HB2 -0.01 0.04 -0.43 -0.04 2.09 1.65 1wuzA29 GLU 75 HB3 -0.02 -0.05 -0.11 -0.04 1.99 1.78 1wuzA29 GLU 75 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.19 1wuzA29 GLU 75 HG3 -0.02 0.09 0.19 -0.04 2.34 2.56 1wuzA29 CYS 76 H -0.02 0.22 0.12 -0.55 8.50 8.27 1wuzA29 CYS 76 HA -0.01 0.18 0.95 -0.75 4.58 4.94 1wuzA29 CYS 76 HB2 -0.01 -0.05 0.04 -0.04 2.97 2.91 1wuzA29 CYS 76 HB3 -0.01 0.03 -0.06 -0.04 2.97 2.88 1wuzA29 SER 77 H -0.03 0.19 0.16 -0.55 8.46 8.24 1wuzA29 SER 77 HA -0.10 0.19 0.95 -0.75 4.49 4.78 1wuzA29 SER 77 HB2 -0.10 -0.00 -0.04 -0.04 3.95 3.77 1wuzA29 SER 77 HB3 -0.18 0.03 -0.01 -0.04 3.93 3.73 1wuzA29 ILE 78 H -0.22 0.33 0.19 -0.55 8.25 8.01 1wuzA29 ILE 78 HA -0.10 0.13 0.90 -0.75 4.18 4.35 1wuzA29 ILE 78 HB -0.09 0.05 0.09 -0.04 1.89 1.91 1wuzA29 ILE 78 HG12 -0.02 -0.04 -0.13 -0.04 1.49 1.26 1wuzA29 ILE 78 HG13 -0.04 0.20 -0.48 -0.04 1.21 0.85 1wuzA29 ILE 78 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1wuzA29 ILE 78 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.55 1wuzA29 HIS 79 H 0.06 0.16 0.19 -0.55 8.41 8.28 1wuzA29 HIS 79 HA -0.12 0.34 1.16 -0.75 4.63 5.26 1wuzA29 HIS 79 HB2 -0.07 -0.07 0.08 -0.04 3.26 3.16 1wuzA29 HIS 79 HB3 -0.15 0.06 0.09 -0.04 3.20 3.17 1wuzA29 HIS 79 HD2 -0.05 0.04 -0.06 -0.04 6.97 6.86 1wuzA29 HIS 79 HE1 -0.02 0.04 -0.12 -0.04 7.75 7.61 1wuzA29 LEU 80 H -0.09 0.79 0.46 -0.55 8.37 8.98 1wuzA29 LEU 80 HA -0.02 0.01 0.91 -0.75 4.35 4.49 1wuzA29 LEU 80 HB2 -0.02 -0.03 -0.20 -0.04 1.64 1.35 1wuzA29 LEU 80 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.50 1wuzA29 LEU 80 HG -0.01 0.20 0.22 -0.04 1.64 2.00 1wuzA29 LEU 80 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1wuzA29 LEU 80 HD23 0.02 -0.00 -0.36 -0.04 0.89 0.51 1wuzA29 GLU 81 H -0.03 0.49 0.37 -0.55 8.60 8.89 1wuzA29 GLU 81 HA -0.02 0.27 1.03 -0.75 4.29 4.82 1wuzA29 GLU 81 HB2 -0.03 -0.10 -0.04 -0.04 2.09 1.88 1wuzA29 GLU 81 HB3 -0.04 0.05 -0.12 -0.04 1.99 1.84 1wuzA29 GLU 81 HG2 -0.02 0.10 -0.08 -0.04 2.34 2.29 1wuzA29 GLU 81 HG3 -0.05 -0.13 -0.32 -0.04 2.34 1.81 1wuzA29 VAL 82 H 0.03 0.47 0.24 -0.55 8.24 8.43 1wuzA29 VAL 82 HA -0.06 0.04 0.94 -0.75 4.13 4.30 1wuzA29 VAL 82 HB 0.28 -0.03 0.19 -0.04 2.12 2.52 1wuzA29 VAL 82 HG13 -0.18 0.01 -0.12 -0.04 0.97 0.64 1wuzA29 VAL 82 HG23 0.16 0.03 -0.05 -0.04 0.95 1.04 1wuzA29 ILE 83 H -0.14 0.20 0.29 -0.55 8.25 8.06 1wuzA29 ILE 83 HA -0.19 0.13 0.74 -0.75 4.18 4.11 1wuzA29 ILE 83 HB -0.09 -0.08 -0.01 -0.04 1.89 1.67 1wuzA29 ILE 83 HG12 -0.11 0.05 0.03 -0.04 1.49 1.42 1wuzA29 ILE 83 HG13 -0.07 -0.07 -0.07 -0.04 1.21 0.96 1wuzA29 ILE 83 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1wuzA29 ILE 83 HD13 -0.07 0.00 -0.32 -0.04 0.88 0.44 1wuzA29 VAL 84 H -0.21 0.42 0.38 -0.55 8.24 8.28 1wuzA29 VAL 84 HA -0.14 0.27 0.91 -0.75 4.13 4.41 1wuzA29 VAL 84 HB 0.04 0.19 -0.12 -0.04 2.12 2.19 1wuzA29 VAL 84 HG13 -0.28 -0.04 -0.24 -0.04 0.97 0.37 1wuzA29 VAL 84 HG23 -0.31 -0.05 -0.05 -0.04 0.95 0.49 1wuzA29 ASP 85 H -0.00 0.58 0.17 -0.55 8.40 8.61 1wuzA29 ASP 85 HA -0.02 -0.04 0.90 -0.75 4.63 4.71 1wuzA29 ASP 85 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1wuzA29 ASP 85 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1wuzA29 ARG 86 H -0.00 -0.01 -0.66 -0.55 8.46 7.24 1wuzA29 ARG 86 HA 0.02 -0.16 0.29 -0.75 4.34 3.74 1wuzA29 ARG 86 HB2 0.02 0.01 -0.51 -0.04 1.90 1.38 1wuzA29 ARG 86 HB3 0.03 0.10 0.29 -0.04 1.80 2.19 1wuzA29 ARG 86 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1wuzA29 ARG 86 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1wuzA29 ARG 86 HD2 0.02 0.05 -0.03 -0.04 3.22 3.23 1wuzA29 ARG 86 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1wuzA29 PRO 87 HA 0.02 -0.01 0.32 -0.51 4.44 4.27 1wuzA29 PRO 87 HB2 0.03 0.07 -0.16 -0.04 2.28 2.18 1wuzA29 PRO 87 HB3 0.04 0.01 0.04 -0.04 2.02 2.08 1wuzA29 PRO 87 HG2 0.12 0.04 -0.10 -0.04 2.03 2.04 1wuzA29 PRO 87 HG3 0.11 0.04 -0.01 -0.04 2.03 2.13 1wuzA29 PRO 87 HD2 0.13 0.14 0.19 -0.04 3.68 4.09 1wuzA29 PRO 87 HD3 0.08 0.04 0.14 -0.04 3.65 3.87 1wuzA29 LEU 88 H -0.01 0.14 0.13 -0.55 8.37 8.09 1wuzA29 LEU 88 HA -0.06 0.50 1.00 -0.75 4.35 5.04 1wuzA29 LEU 88 HB2 -0.02 -0.10 0.17 -0.04 1.64 1.65 1wuzA29 LEU 88 HB3 -0.03 -0.00 0.22 -0.04 1.64 1.78 1wuzA29 LEU 88 HG -0.05 0.02 -0.03 -0.04 1.64 1.54 1wuzA29 LEU 88 HD13 -0.04 0.06 0.14 -0.04 0.93 1.05 1wuzA29 LEU 88 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1wuzA29 GLN 89 H -0.15 0.63 0.36 -0.55 8.47 8.76 1wuzA29 GLN 89 HA -0.13 0.00 0.38 -0.75 4.36 3.85 1wuzA29 GLN 89 HB2 -0.13 -0.04 -0.58 -0.04 2.15 1.35 1wuzA29 GLN 89 HB3 -0.30 0.08 -0.02 -0.04 2.02 1.75 1wuzA29 GLN 89 HG2 -0.07 0.10 0.29 -0.04 2.40 2.68 1wuzA29 GLN 89 HG3 -0.06 -0.01 0.04 -0.04 2.39 2.33 1wuzA29 GLN 89 HE21 -0.07 0.08 0.03 -0.04 6.97 6.97 1wuzA29 GLN 89 HE22 -0.05 -0.04 0.06 -0.04 7.69 7.62 1wuzA29 VAL 90 H -0.24 0.18 0.18 -0.55 8.24 7.81 1wuzA29 VAL 90 HA -0.40 0.48 1.01 -0.75 4.13 4.47 1wuzA29 VAL 90 HB -0.08 -0.03 -0.06 -0.04 2.12 1.90 1wuzA29 VAL 90 HG13 -0.07 0.03 -0.20 -0.04 0.97 0.69 1wuzA29 VAL 90 HG23 -0.11 0.02 -0.30 -0.04 0.95 0.52 1wuzA29 PHE 91 H -0.11 0.29 0.24 -0.55 8.34 8.21 1wuzA29 PHE 91 HA 0.05 0.20 1.02 -0.75 4.62 5.14 1wuzA29 PHE 91 HB2 0.03 -0.13 0.12 -0.04 3.15 3.13 1wuzA29 PHE 91 HB3 0.07 0.08 -0.04 -0.04 3.06 3.13 1wuzA29 PHE 91 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.17 1wuzA29 PHE 91 HE2 0.09 0.03 -0.15 -0.04 7.38 7.31 1wuzA29 PHE 91 HZ 0.10 0.01 -0.17 -0.04 7.32 7.22 1wuzA29 HIS 92 H 0.27 0.27 0.24 -0.55 8.41 8.64 1wuzA29 HIS 92 HA 0.04 0.02 0.62 -0.75 4.63 4.55 1wuzA29 HIS 92 HB2 0.05 -0.03 0.13 -0.04 3.26 3.38 1wuzA29 HIS 92 HB3 0.04 -0.09 0.22 -0.04 3.20 3.33 1wuzA29 HIS 92 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 1wuzA29 HIS 92 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 1wuzA29 VAL 93 H -0.14 0.49 0.47 -0.55 8.24 8.51 1wuzA29 VAL 93 HA -0.20 0.37 1.01 -0.75 4.13 4.56 1wuzA29 VAL 93 HB -0.06 -0.08 0.02 -0.04 2.12 1.96 1wuzA29 VAL 93 HG13 -0.31 -0.04 -0.28 -0.04 0.97 0.30 1wuzA29 VAL 93 HG23 0.08 0.05 -0.24 -0.04 0.95 0.80 1wuzA29 GLU 94 H -0.29 0.48 0.33 -0.55 8.60 8.57 1wuzA29 GLU 94 HA -0.20 0.32 1.10 -0.75 4.29 4.76 1wuzA29 GLU 94 HB2 -0.06 0.04 0.01 -0.04 2.09 2.04 1wuzA29 GLU 94 HB3 -0.11 -0.05 0.05 -0.04 1.99 1.84 1wuzA29 GLU 94 HG2 -0.35 0.22 0.12 -0.04 2.34 2.29 1wuzA29 GLU 94 HG3 -0.06 -0.04 -0.08 -0.04 2.34 2.12 1wuzA29 VAL 95 H -0.15 0.34 0.13 -0.55 8.24 8.01 1wuzA29 VAL 95 HA -0.06 0.24 1.03 -0.75 4.13 4.59 1wuzA29 VAL 95 HB 0.00 0.08 -0.15 -0.04 2.12 2.02 1wuzA29 VAL 95 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.70 1wuzA29 VAL 95 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1wuzA29 GLU 96 H -0.03 0.45 0.32 -0.55 8.60 8.80 1wuzA29 GLU 96 HA -0.06 0.23 1.07 -0.75 4.29 4.78 1wuzA29 GLU 96 HB2 -0.04 0.02 0.11 -0.04 2.09 2.13 1wuzA29 GLU 96 HB3 -0.04 0.08 0.02 -0.04 1.99 2.01 1wuzA29 GLU 96 HG2 -0.07 0.05 -0.04 -0.04 2.34 2.24 1wuzA29 GLU 96 HG3 -0.10 -0.08 -0.19 -0.04 2.34 1.93 1wuzA29 VAL 97 H -0.03 0.41 0.29 -0.55 8.24 8.37 1wuzA29 VAL 97 HA -0.01 0.44 0.89 -0.75 4.13 4.69 1wuzA29 VAL 97 HB -0.01 -0.08 0.00 -0.04 2.12 2.00 1wuzA29 VAL 97 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.85 1wuzA29 VAL 97 HG23 -0.01 0.03 0.15 -0.04 0.95 1.08 1wuzA29 ARG 98 H -0.01 0.35 0.30 -0.55 8.46 8.56 1wuzA29 ARG 98 HA -0.01 0.21 1.01 -0.75 4.34 4.80 1wuzA29 ARG 98 HB2 -0.00 0.04 -0.08 -0.04 1.90 1.81 1wuzA29 ARG 98 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 1wuzA29 ARG 98 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1wuzA29 ARG 98 HG3 0.00 0.01 -0.03 -0.04 1.67 1.62 1wuzA29 ARG 98 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.96 1wuzA29 ARG 98 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.08 1wuzA29 ASP 99 H -0.00 0.38 0.24 -0.55 8.40 8.47 1wuzA29 ASP 99 HA 0.00 0.07 0.40 -0.75 4.63 4.34 1wuzA29 ASP 99 HB2 -0.00 -0.10 -0.43 -0.04 2.71 2.14 1wuzA29 ASP 99 HB3 0.00 0.09 0.04 -0.04 2.70 2.80 1wuzA29 ILE 100 H 0.00 0.16 0.19 -0.55 8.25 8.06 1wuzA29 ILE 100 HA -0.00 0.29 0.98 -0.75 4.18 4.70 1wuzA29 ILE 100 HB 0.00 -0.11 0.01 -0.04 1.89 1.75 1wuzA29 ILE 100 HG12 0.00 0.06 -0.04 -0.04 1.49 1.47 1wuzA29 ILE 100 HG13 0.00 0.15 -0.43 -0.04 1.21 0.89 1wuzA29 ILE 100 HG23 0.00 -0.04 0.11 -0.04 0.93 0.96 1wuzA29 ILE 100 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 1wuzA29 ASN 101 H -0.00 0.18 0.17 -0.55 8.53 8.34 1wuzA29 ASN 101 HA 0.00 0.21 0.52 -0.75 4.76 4.73 1wuzA29 ASN 101 HB2 0.00 0.06 -0.00 -0.04 2.88 2.89 1wuzA29 ASN 101 HB3 -0.00 0.07 0.06 -0.04 2.79 2.87 1wuzA29 ASN 101 HD21 0.00 0.05 -0.11 -0.04 7.03 6.93 1wuzA29 ASN 101 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1wuzA29 ASP 102 H 0.00 0.02 -0.00 -0.55 8.40 7.87 1wuzA29 ASP 102 HA 0.00 0.11 0.35 -0.75 4.63 4.33 1wuzA29 ASP 102 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 1wuzA29 ASP 102 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1wuzA29 ASN 103 H 0.00 -0.08 -0.76 -0.55 8.53 7.15 1wuzA29 ASN 103 HA 0.00 0.24 0.52 -0.75 4.76 4.77 1wuzA29 ASN 103 HB2 0.00 -0.08 -0.13 -0.04 2.88 2.63 1wuzA29 ASN 103 HB3 0.00 0.01 0.02 -0.04 2.79 2.77 1wuzA29 ASN 103 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 1wuzA29 ASN 103 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70