============================================================================= 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 16.709 -0.884 -1.149 -99.200 -91.000 TYR 7 0.840 14.968 -7.803 0.889 -99.200 -91.000 HIS 15 0.900 22.177 -22.842 0.034 -99.200 -91.000 PHE 18 1.000 19.752 -10.754 9.498 -99.200 -91.000 PHE 38 1.000 5.948 -13.644 1.681 -99.200 -91.000 PHE 59 1.000 15.942 -18.928 4.414 -99.200 -91.000 HIS 79 0.900 16.929 -6.668 -11.126 -99.200 -91.000 PHE 91 1.000 4.334 -8.660 -1.683 -99.200 -91.000 HIS 92 0.900 11.340 -4.700 -8.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA17 GLY 1 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1wuzA17 GLY 1 HA3 -0.00 -0.00 0.23 -0.51 4.01 3.72 1wuzA17 ASN 2 H -0.08 0.22 0.15 -0.55 8.53 8.28 1wuzA17 ASN 2 HA -0.02 0.13 0.84 -0.75 4.76 4.95 1wuzA17 ASN 2 HB2 -0.10 0.14 0.12 -0.04 2.88 3.00 1wuzA17 ASN 2 HB3 -0.06 -0.13 0.06 -0.04 2.79 2.63 1wuzA17 ASN 2 HD21 -0.06 0.09 -0.07 -0.04 7.03 6.95 1wuzA17 ASN 2 HD22 -0.04 -0.07 -0.10 -0.04 7.74 7.49 1wuzA17 SER 3 H -0.01 0.05 0.14 -0.55 8.46 8.09 1wuzA17 SER 3 HA 0.13 0.19 0.85 -0.75 4.49 4.90 1wuzA17 SER 3 HB2 0.05 0.08 -0.17 -0.04 3.95 3.87 1wuzA17 SER 3 HB3 0.04 -0.06 0.08 -0.04 3.93 3.94 1wuzA17 GLN 4 H -0.01 0.07 0.20 -0.55 8.47 8.18 1wuzA17 GLN 4 HA -0.06 0.10 0.75 -0.75 4.36 4.39 1wuzA17 GLN 4 HB2 -0.10 0.02 0.02 -0.04 2.15 2.05 1wuzA17 GLN 4 HB3 -0.10 -0.00 0.10 -0.04 2.02 1.97 1wuzA17 GLN 4 HG2 -0.05 -0.04 0.29 -0.04 2.40 2.56 1wuzA17 GLN 4 HG3 -0.04 0.02 0.09 -0.04 2.39 2.41 1wuzA17 GLN 4 HE21 -0.02 0.01 0.05 -0.04 6.97 6.97 1wuzA17 GLN 4 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 1wuzA17 ILE 5 H -0.04 0.43 0.25 -0.55 8.25 8.34 1wuzA17 ILE 5 HA -0.28 0.12 0.88 -0.75 4.18 4.16 1wuzA17 ILE 5 HB -0.11 0.10 0.03 -0.04 1.89 1.87 1wuzA17 ILE 5 HG12 -0.04 -0.09 -0.73 -0.04 1.49 0.59 1wuzA17 ILE 5 HG13 -0.05 0.02 -0.28 -0.04 1.21 0.87 1wuzA17 ILE 5 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1wuzA17 ILE 5 HD13 -0.09 0.04 -0.06 -0.04 0.88 0.74 1wuzA17 HIS 6 H -0.62 0.25 0.20 -0.55 8.41 7.70 1wuzA17 HIS 6 HA -0.43 -0.04 0.97 -0.75 4.63 4.38 1wuzA17 HIS 6 HB2 -0.10 0.14 0.16 -0.04 3.26 3.41 1wuzA17 HIS 6 HB3 -0.14 -0.04 -0.02 -0.04 3.20 2.95 1wuzA17 HIS 6 HD2 -0.08 -0.00 -0.13 -0.04 6.97 6.71 1wuzA17 HIS 6 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1wuzA17 TYR 7 H -0.09 0.57 0.29 -0.55 8.29 8.51 1wuzA17 TYR 7 HA 0.09 0.18 0.93 -0.75 4.56 5.01 1wuzA17 TYR 7 HB2 0.03 -0.06 -0.18 -0.04 3.06 2.81 1wuzA17 TYR 7 HB3 0.03 0.21 -0.11 -0.04 2.98 3.07 1wuzA17 TYR 7 HD2 -0.00 0.09 -0.28 -0.04 7.15 6.92 1wuzA17 TYR 7 HE2 -0.02 0.01 -0.23 -0.04 6.85 6.57 1wuzA17 SER 8 H 0.21 0.43 0.30 -0.55 8.46 8.85 1wuzA17 SER 8 HA 0.09 0.11 1.05 -0.75 4.49 4.98 1wuzA17 SER 8 HB2 0.08 0.00 -0.02 -0.04 3.95 3.97 1wuzA17 SER 8 HB3 0.07 0.00 0.01 -0.04 3.93 3.98 1wuzA17 ILE 9 H 0.07 0.40 0.19 -0.55 8.25 8.36 1wuzA17 ILE 9 HA 0.09 0.19 0.73 -0.75 4.18 4.43 1wuzA17 ILE 9 HB 0.09 0.09 -0.00 -0.04 1.89 2.02 1wuzA17 ILE 9 HG12 0.07 -0.12 -0.12 -0.04 1.49 1.27 1wuzA17 ILE 9 HG13 0.06 0.00 -0.42 -0.04 1.21 0.82 1wuzA17 ILE 9 HG23 0.08 0.03 -0.11 -0.04 0.93 0.89 1wuzA17 ILE 9 HD13 0.09 0.06 0.03 -0.04 0.88 1.01 1wuzA17 PRO 10 HA 0.04 -0.10 0.71 -0.51 4.44 4.57 1wuzA17 PRO 10 HB2 0.03 0.13 0.08 -0.04 2.28 2.47 1wuzA17 PRO 10 HB3 0.03 -0.04 0.19 -0.04 2.02 2.16 1wuzA17 PRO 10 HG2 0.05 0.06 0.10 -0.04 2.03 2.19 1wuzA17 PRO 10 HG3 0.04 0.00 0.09 -0.04 2.03 2.13 1wuzA17 PRO 10 HD2 0.08 0.18 0.25 -0.04 3.68 4.14 1wuzA17 PRO 10 HD3 0.06 0.09 0.12 -0.04 3.65 3.88 1wuzA17 GLU 11 H 0.03 0.24 0.09 -0.55 8.60 8.41 1wuzA17 GLU 11 HA 0.03 0.12 0.25 -0.75 4.29 3.93 1wuzA17 GLU 11 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1wuzA17 GLU 11 HB3 0.02 -0.24 0.12 -0.04 1.99 1.85 1wuzA17 GLU 11 HG2 0.03 0.21 0.05 -0.04 2.34 2.58 1wuzA17 GLU 11 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.21 1wuzA17 GLU 12 H 0.02 0.02 -0.17 -0.55 8.60 7.93 1wuzA17 GLU 12 HA 0.01 -0.10 0.29 -0.75 4.29 3.74 1wuzA17 GLU 12 HB2 0.02 -0.07 -0.36 -0.04 2.09 1.64 1wuzA17 GLU 12 HB3 0.02 0.16 0.30 -0.04 1.99 2.43 1wuzA17 GLU 12 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 1wuzA17 GLU 12 HG3 0.01 -0.10 0.08 -0.04 2.34 2.29 1wuzA17 ALA 13 H 0.04 -0.06 -0.17 -0.55 8.40 7.66 1wuzA17 ALA 13 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1wuzA17 ALA 13 HB3 0.07 0.08 0.00 -0.04 1.41 1.52 1wuzA17 LYS 14 H 0.03 0.23 0.07 -0.55 8.42 8.20 1wuzA17 LYS 14 HA -0.04 0.03 0.39 -0.75 4.32 3.95 1wuzA17 LYS 14 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 1wuzA17 LYS 14 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.79 1wuzA17 LYS 14 HG2 0.04 -0.09 -0.04 -0.04 1.46 1.34 1wuzA17 LYS 14 HG3 0.03 0.08 -0.11 -0.04 1.46 1.41 1wuzA17 LYS 14 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1wuzA17 LYS 14 HD3 0.02 0.07 0.09 -0.04 1.68 1.82 1wuzA17 LYS 14 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1wuzA17 LYS 14 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1wuzA17 HIS 15 H -0.10 0.08 0.11 -0.55 8.41 7.95 1wuzA17 HIS 15 HA 0.11 0.11 0.29 -0.75 4.63 4.38 1wuzA17 HIS 15 HB2 0.04 -0.04 0.14 -0.04 3.26 3.36 1wuzA17 HIS 15 HB3 0.07 0.07 0.01 -0.04 3.20 3.31 1wuzA17 HIS 15 HD2 0.07 -0.07 -0.15 -0.04 6.97 6.78 1wuzA17 HIS 15 HE1 0.04 0.02 -0.09 -0.04 7.75 7.67 1wuzA17 GLY 16 H 0.27 0.30 0.34 -0.55 8.43 8.80 1wuzA17 GLY 16 HA2 0.05 -0.04 0.31 -0.51 4.01 3.82 1wuzA17 GLY 16 HA3 0.03 0.19 0.84 -0.51 4.01 4.56 1wuzA17 THR 17 H 0.16 0.20 0.16 -0.55 8.28 8.25 1wuzA17 THR 17 HA 0.13 0.09 0.62 -0.75 4.39 4.47 1wuzA17 THR 17 HB 0.11 -0.04 0.02 -0.04 4.32 4.37 1wuzA17 THR 17 HG23 0.11 0.07 -0.01 -0.04 1.22 1.35 1wuzA17 PHE 18 H 0.26 0.11 0.19 -0.55 8.34 8.35 1wuzA17 PHE 18 HA 0.04 -0.02 0.41 -0.75 4.62 4.30 1wuzA17 PHE 18 HB2 0.02 0.00 0.19 -0.04 3.15 3.32 1wuzA17 PHE 18 HB3 0.02 0.08 0.02 -0.04 3.06 3.14 1wuzA17 PHE 18 HD2 0.01 0.07 -0.05 -0.04 7.28 7.27 1wuzA17 PHE 18 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 1wuzA17 PHE 18 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 1wuzA17 VAL 19 H -0.34 0.08 0.29 -0.55 8.24 7.71 1wuzA17 VAL 19 HA 0.06 0.31 0.94 -0.75 4.13 4.69 1wuzA17 VAL 19 HB -0.16 0.01 -0.01 -0.04 2.12 1.92 1wuzA17 VAL 19 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.72 1wuzA17 VAL 19 HG23 0.01 -0.02 -0.50 -0.04 0.95 0.40 1wuzA17 GLY 20 H -0.40 0.14 0.20 -0.55 8.43 7.83 1wuzA17 GLY 20 HA2 -0.12 0.01 0.42 -0.51 4.01 3.80 1wuzA17 GLY 20 HA3 -0.30 0.17 0.52 -0.51 4.01 3.90 1wuzA17 ARG 21 H -0.15 0.21 0.13 -0.55 8.46 8.10 1wuzA17 ARG 21 HA -0.25 -0.12 0.43 -0.75 4.34 3.64 1wuzA17 ARG 21 HB2 -0.08 -0.14 0.04 -0.04 1.90 1.68 1wuzA17 ARG 21 HB3 -0.06 0.05 0.13 -0.04 1.80 1.88 1wuzA17 ARG 21 HG2 -0.02 -0.01 0.15 -0.04 1.67 1.75 1wuzA17 ARG 21 HG3 -0.04 0.02 0.08 -0.04 1.67 1.70 1wuzA17 ARG 21 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1wuzA17 ARG 21 HD3 0.04 0.04 0.04 -0.04 3.22 3.29 1wuzA17 ILE 22 H -0.29 0.13 0.33 -0.55 8.25 7.87 1wuzA17 ILE 22 HA -0.06 0.16 0.41 -0.75 4.18 3.95 1wuzA17 ILE 22 HB -0.15 0.03 0.04 -0.04 1.89 1.77 1wuzA17 ILE 22 HG12 0.19 0.02 -0.39 -0.04 1.49 1.26 1wuzA17 ILE 22 HG13 0.28 0.05 -0.09 -0.04 1.21 1.40 1wuzA17 ILE 22 HG23 -0.13 -0.04 0.03 -0.04 0.93 0.75 1wuzA17 ILE 22 HD13 0.32 -0.01 -0.14 -0.04 0.88 1.01 1wuzA17 ALA 23 H -0.15 0.21 -0.02 -0.55 8.40 7.90 1wuzA17 ALA 23 HA -0.13 0.18 0.41 -0.75 4.34 4.04 1wuzA17 ALA 23 HB3 -0.18 0.03 0.03 -0.04 1.41 1.26 1wuzA17 GLN 24 H -0.09 0.02 -0.17 -0.55 8.47 7.68 1wuzA17 GLN 24 HA -0.05 0.10 0.36 -0.75 4.36 4.03 1wuzA17 GLN 24 HB2 -0.04 0.02 0.01 -0.04 2.15 2.10 1wuzA17 GLN 24 HB3 -0.02 0.07 0.02 -0.04 2.02 2.05 1wuzA17 GLN 24 HG2 -0.06 -0.14 0.03 -0.04 2.40 2.20 1wuzA17 GLN 24 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 1wuzA17 GLN 24 HE21 -0.05 0.03 0.07 -0.04 6.97 6.98 1wuzA17 GLN 24 HE22 -0.04 0.02 0.04 -0.04 7.69 7.67 1wuzA17 ASP 25 H -0.04 0.20 -0.54 -0.55 8.40 7.48 1wuzA17 ASP 25 HA -0.02 0.07 0.42 -0.75 4.63 4.34 1wuzA17 ASP 25 HB2 0.11 0.09 0.02 -0.04 2.71 2.89 1wuzA17 ASP 25 HB3 0.04 -0.03 0.03 -0.04 2.70 2.71 1wuzA17 LEU 26 H -0.06 0.09 -0.68 -0.55 8.37 7.17 1wuzA17 LEU 26 HA -0.19 0.08 0.59 -0.75 4.35 4.08 1wuzA17 LEU 26 HB2 -0.09 0.05 0.25 -0.04 1.64 1.81 1wuzA17 LEU 26 HB3 -0.20 -0.05 -0.12 -0.04 1.64 1.22 1wuzA17 LEU 26 HG -0.89 0.01 -0.06 -0.04 1.64 0.65 1wuzA17 LEU 26 HD13 -0.02 -0.05 -0.17 -0.04 0.93 0.65 1wuzA17 LEU 26 HD23 0.21 -0.04 -0.15 -0.04 0.89 0.87 1wuzA17 GLY 27 H -0.07 0.51 0.04 -0.55 8.43 8.36 1wuzA17 GLY 27 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.72 1wuzA17 GLY 27 HA3 -0.05 0.14 0.66 -0.51 4.01 4.25 1wuzA17 LEU 28 H -0.06 0.18 0.08 -0.55 8.37 8.03 1wuzA17 LEU 28 HA -0.01 0.22 0.83 -0.75 4.35 4.64 1wuzA17 LEU 28 HB2 -0.02 -0.01 -0.18 -0.04 1.64 1.38 1wuzA17 LEU 28 HB3 0.04 0.09 0.02 -0.04 1.64 1.74 1wuzA17 LEU 28 HG -0.06 -0.10 -0.20 -0.04 1.64 1.24 1wuzA17 LEU 28 HD13 0.22 0.01 -0.13 -0.04 0.93 0.99 1wuzA17 LEU 28 HD23 -0.05 0.13 -0.55 -0.04 0.89 0.37 1wuzA17 GLU 29 H -0.00 0.21 0.07 -0.55 8.60 8.33 1wuzA17 GLU 29 HA -0.03 0.10 0.53 -0.75 4.29 4.14 1wuzA17 GLU 29 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1wuzA17 GLU 29 HB3 -0.01 -0.17 -0.08 -0.04 1.99 1.70 1wuzA17 GLU 29 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 1wuzA17 GLU 29 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1wuzA17 LEU 30 H -0.04 0.20 0.18 -0.55 8.37 8.17 1wuzA17 LEU 30 HA -0.09 0.11 0.40 -0.75 4.35 4.01 1wuzA17 LEU 30 HB2 -0.04 -0.02 0.15 -0.04 1.64 1.68 1wuzA17 LEU 30 HB3 -0.04 0.13 -0.08 -0.04 1.64 1.61 1wuzA17 LEU 30 HG -0.05 0.11 -0.26 -0.04 1.64 1.41 1wuzA17 LEU 30 HD13 -0.08 -0.03 -0.50 -0.04 0.93 0.28 1wuzA17 LEU 30 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1wuzA17 THR 31 H -0.02 0.08 -0.07 -0.55 8.28 7.72 1wuzA17 THR 31 HA -0.01 0.20 0.58 -0.75 4.39 4.40 1wuzA17 THR 31 HB -0.00 0.04 0.15 -0.04 4.32 4.47 1wuzA17 THR 31 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1wuzA17 GLU 32 H -0.02 0.17 -0.90 -0.55 8.60 7.31 1wuzA17 GLU 32 HA 0.01 0.22 0.82 -0.75 4.29 4.59 1wuzA17 GLU 32 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1wuzA17 GLU 32 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 1wuzA17 GLU 32 HG2 0.00 -0.15 -0.25 -0.04 2.34 1.90 1wuzA17 GLU 32 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1wuzA17 LEU 33 H -0.02 0.22 -0.26 -0.55 8.37 7.76 1wuzA17 LEU 33 HA 0.07 0.14 0.38 -0.75 4.35 4.18 1wuzA17 LEU 33 HB2 -0.05 0.09 0.14 -0.04 1.64 1.78 1wuzA17 LEU 33 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1wuzA17 LEU 33 HG -0.13 0.21 0.04 -0.04 1.64 1.71 1wuzA17 LEU 33 HD13 -0.20 0.04 0.02 -0.04 0.93 0.74 1wuzA17 LEU 33 HD23 -0.69 -0.01 -0.10 -0.04 0.89 0.05 1wuzA17 VAL 34 H 0.02 0.12 -0.19 -0.55 8.24 7.64 1wuzA17 VAL 34 HA 0.05 0.05 0.37 -0.75 4.13 3.85 1wuzA17 VAL 34 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1wuzA17 VAL 34 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1wuzA17 VAL 34 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 1wuzA17 PRO 35 HA 0.03 0.07 0.40 -0.51 4.44 4.42 1wuzA17 PRO 35 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 1wuzA17 PRO 35 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1wuzA17 PRO 35 HG2 0.03 0.26 0.01 -0.04 2.03 2.29 1wuzA17 PRO 35 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1wuzA17 PRO 35 HD2 0.03 -0.18 -0.64 -0.04 3.68 2.85 1wuzA17 PRO 35 HD3 0.02 0.12 0.03 -0.04 3.65 3.77 1wuzA17 ARG 36 H 0.07 0.17 -0.76 -0.55 8.46 7.38 1wuzA17 ARG 36 HA 0.06 0.10 0.53 -0.75 4.34 4.28 1wuzA17 ARG 36 HB2 0.13 -0.03 0.18 -0.04 1.90 2.13 1wuzA17 ARG 36 HB3 0.18 -0.00 0.07 -0.04 1.80 2.00 1wuzA17 ARG 36 HG2 0.09 0.15 0.08 -0.04 1.67 1.94 1wuzA17 ARG 36 HG3 0.06 -0.08 -0.03 -0.04 1.67 1.58 1wuzA17 ARG 36 HD2 0.05 -0.20 -0.09 -0.04 3.22 2.94 1wuzA17 ARG 36 HD3 0.10 -0.09 -0.25 -0.04 3.22 2.93 1wuzA17 LEU 37 H 0.07 0.29 -0.52 -0.55 8.37 7.66 1wuzA17 LEU 37 HA 0.05 0.06 0.30 -0.75 4.35 4.01 1wuzA17 LEU 37 HB2 0.02 0.08 -0.39 -0.04 1.64 1.31 1wuzA17 LEU 37 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.71 1wuzA17 LEU 37 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 1wuzA17 LEU 37 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1wuzA17 LEU 37 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 1wuzA17 PHE 38 H 0.20 0.30 -0.04 -0.55 8.34 8.25 1wuzA17 PHE 38 HA 0.03 0.17 0.65 -0.75 4.62 4.72 1wuzA17 PHE 38 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 1wuzA17 PHE 38 HB3 0.03 -0.11 -0.04 -0.04 3.06 2.90 1wuzA17 PHE 38 HD2 0.08 0.01 -0.22 -0.04 7.28 7.11 1wuzA17 PHE 38 HE2 0.14 -0.04 -0.16 -0.04 7.38 7.28 1wuzA17 PHE 38 HZ 0.15 -0.02 -0.18 -0.04 7.32 7.23 1wuzA17 ARG 39 H -0.44 0.64 0.35 -0.55 8.46 8.46 1wuzA17 ARG 39 HA 0.06 -0.00 0.67 -0.75 4.34 4.32 1wuzA17 ARG 39 HB2 -0.07 0.08 -0.22 -0.04 1.90 1.65 1wuzA17 ARG 39 HB3 -0.06 -0.01 -0.07 -0.04 1.80 1.62 1wuzA17 ARG 39 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.62 1wuzA17 ARG 39 HG3 0.03 -0.03 0.19 -0.04 1.67 1.82 1wuzA17 ARG 39 HD2 0.03 0.17 -0.33 -0.04 3.22 3.04 1wuzA17 ARG 39 HD3 -0.01 -0.02 -0.17 -0.04 3.22 2.98 1wuzA17 VAL 40 H 0.01 0.15 0.23 -0.55 8.24 8.07 1wuzA17 VAL 40 HA -0.05 0.11 1.01 -0.75 4.13 4.44 1wuzA17 VAL 40 HB -0.02 0.07 0.16 -0.04 2.12 2.29 1wuzA17 VAL 40 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1wuzA17 VAL 40 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.90 1wuzA17 ALA 41 H -0.04 0.34 0.36 -0.55 8.40 8.51 1wuzA17 ALA 41 HA -0.03 0.23 0.73 -0.75 4.34 4.52 1wuzA17 ALA 41 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 1wuzA17 SER 42 H -0.03 0.37 0.30 -0.55 8.46 8.56 1wuzA17 SER 42 HA -0.02 0.09 0.77 -0.75 4.49 4.57 1wuzA17 SER 42 HB2 -0.00 0.16 0.15 -0.04 3.95 4.22 1wuzA17 SER 42 HB3 -0.01 -0.07 -0.15 -0.04 3.93 3.66 1wuzA17 LYS 43 H -0.02 0.14 0.17 -0.55 8.42 8.15 1wuzA17 LYS 43 HA -0.02 0.23 0.67 -0.75 4.32 4.44 1wuzA17 LYS 43 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.86 1wuzA17 LYS 43 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.75 1wuzA17 LYS 43 HG2 -0.03 0.04 0.00 -0.04 1.46 1.44 1wuzA17 LYS 43 HG3 -0.03 0.03 0.00 -0.04 1.46 1.42 1wuzA17 LYS 43 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 1wuzA17 LYS 43 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 1wuzA17 LYS 43 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1wuzA17 LYS 43 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1wuzA17 ASP 44 H -0.01 -0.00 0.10 -0.55 8.40 7.94 1wuzA17 ASP 44 HA -0.01 0.13 0.40 -0.75 4.63 4.39 1wuzA17 ASP 44 HB2 0.01 -0.08 0.23 -0.04 2.71 2.82 1wuzA17 ASP 44 HB3 0.01 0.06 0.08 -0.04 2.70 2.80 1wuzA17 ARG 45 H 0.00 -0.10 -0.01 -0.55 8.46 7.80 1wuzA17 ARG 45 HA 0.00 0.34 0.88 -0.75 4.34 4.81 1wuzA17 ARG 45 HB2 0.01 -0.06 -0.00 -0.04 1.90 1.81 1wuzA17 ARG 45 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 1wuzA17 ARG 45 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1wuzA17 ARG 45 HG3 0.01 0.05 -0.16 -0.04 1.67 1.53 1wuzA17 ARG 45 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1wuzA17 ARG 45 HD3 0.02 0.00 0.00 -0.04 3.22 3.21 1wuzA17 GLY 46 H -0.00 -0.19 -0.18 -0.55 8.43 7.52 1wuzA17 GLY 46 HA2 -0.01 -0.14 0.43 -0.51 4.01 3.78 1wuzA17 GLY 46 HA3 -0.01 0.27 0.55 -0.51 4.01 4.31 1wuzA17 ASP 47 H 0.00 -0.03 -0.66 -0.55 8.40 7.17 1wuzA17 ASP 47 HA -0.01 0.22 0.77 -0.75 4.63 4.85 1wuzA17 ASP 47 HB2 -0.00 0.07 -0.16 -0.04 2.71 2.58 1wuzA17 ASP 47 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 1wuzA17 LEU 48 H -0.01 0.10 -0.15 -0.55 8.37 7.77 1wuzA17 LEU 48 HA 0.03 0.15 0.66 -0.75 4.35 4.43 1wuzA17 LEU 48 HB2 0.01 -0.00 -0.02 -0.04 1.64 1.59 1wuzA17 LEU 48 HB3 0.03 0.05 -0.08 -0.04 1.64 1.60 1wuzA17 LEU 48 HG 0.01 -0.23 -0.10 -0.04 1.64 1.29 1wuzA17 LEU 48 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 1wuzA17 LEU 48 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1wuzA17 LEU 49 H -0.03 0.10 0.01 -0.55 8.37 7.91 1wuzA17 LEU 49 HA -0.09 0.02 0.53 -0.75 4.35 4.05 1wuzA17 LEU 49 HB2 -0.04 -0.06 -0.20 -0.04 1.64 1.30 1wuzA17 LEU 49 HB3 -0.17 0.13 0.05 -0.04 1.64 1.61 1wuzA17 LEU 49 HG -0.00 -0.14 0.06 -0.04 1.64 1.52 1wuzA17 LEU 49 HD13 0.03 -0.00 -0.42 -0.04 0.93 0.50 1wuzA17 LEU 49 HD23 -0.00 0.03 -0.35 -0.04 0.89 0.53 1wuzA17 GLU 50 H -0.54 0.56 0.13 -0.55 8.60 8.19 1wuzA17 GLU 50 HA -0.20 0.08 0.61 -0.75 4.29 4.03 1wuzA17 GLU 50 HB2 -0.28 -0.03 -0.21 -0.04 2.09 1.52 1wuzA17 GLU 50 HB3 -0.15 0.04 -0.12 -0.04 1.99 1.73 1wuzA17 GLU 50 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1wuzA17 GLU 50 HG3 -0.07 0.18 0.18 -0.04 2.34 2.59 1wuzA17 VAL 51 H -0.10 0.17 0.11 -0.55 8.24 7.87 1wuzA17 VAL 51 HA -0.23 0.14 0.87 -0.75 4.13 4.16 1wuzA17 VAL 51 HB 0.01 -0.01 -0.06 -0.04 2.12 2.02 1wuzA17 VAL 51 HG13 0.20 0.01 -0.08 -0.04 0.97 1.06 1wuzA17 VAL 51 HG23 -0.17 0.03 -0.23 -0.04 0.95 0.54 1wuzA17 ASN 52 H 0.08 0.47 0.12 -0.55 8.53 8.65 1wuzA17 ASN 52 HA 0.19 0.21 0.85 -0.75 4.76 5.26 1wuzA17 ASN 52 HB2 0.29 0.13 0.03 -0.04 2.88 3.28 1wuzA17 ASN 52 HB3 0.10 -0.08 0.17 -0.04 2.79 2.94 1wuzA17 ASN 52 HD21 -0.03 0.06 0.01 -0.04 7.03 7.04 1wuzA17 ASN 52 HD22 -0.03 0.08 0.02 -0.04 7.74 7.77 1wuzA17 LEU 53 H 0.04 0.28 0.14 -0.55 8.37 8.28 1wuzA17 LEU 53 HA -0.07 0.13 0.39 -0.75 4.35 4.05 1wuzA17 LEU 53 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1wuzA17 LEU 53 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 1wuzA17 LEU 53 HG -0.02 -0.01 -0.08 -0.04 1.64 1.49 1wuzA17 LEU 53 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1wuzA17 LEU 53 HD23 0.01 0.02 -0.07 -0.04 0.89 0.82 1wuzA17 GLN 54 H 0.00 -0.06 -0.49 -0.55 8.47 7.37 1wuzA17 GLN 54 HA -0.01 0.15 0.41 -0.75 4.36 4.15 1wuzA17 GLN 54 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 1wuzA17 GLN 54 HB3 -0.01 -0.13 0.09 -0.04 2.02 1.93 1wuzA17 GLN 54 HG2 -0.01 0.04 -0.09 -0.04 2.40 2.30 1wuzA17 GLN 54 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1wuzA17 GLN 54 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1wuzA17 GLN 54 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1wuzA17 ASN 55 H -0.01 -0.04 0.01 -0.55 8.53 7.94 1wuzA17 ASN 55 HA -0.02 0.30 0.92 -0.75 4.76 5.20 1wuzA17 ASN 55 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 1wuzA17 ASN 55 HB3 -0.01 -0.12 0.01 -0.04 2.79 2.62 1wuzA17 ASN 55 HD21 0.01 -0.08 0.04 -0.04 7.03 6.96 1wuzA17 ASN 55 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1wuzA17 GLY 56 H -0.04 0.12 0.10 -0.55 8.43 8.06 1wuzA17 GLY 56 HA2 -0.13 0.19 0.36 -0.51 4.01 3.91 1wuzA17 GLY 56 HA3 -0.11 0.13 0.80 -0.51 4.01 4.32 1wuzA17 ILE 57 H -0.06 0.04 -0.25 -0.55 8.25 7.42 1wuzA17 ILE 57 HA -0.22 -0.08 0.38 -0.75 4.18 3.50 1wuzA17 ILE 57 HB -0.11 0.06 0.06 -0.04 1.89 1.86 1wuzA17 ILE 57 HG12 -0.83 0.08 -0.06 -0.04 1.49 0.63 1wuzA17 ILE 57 HG13 -0.56 0.11 -0.25 -0.04 1.21 0.47 1wuzA17 ILE 57 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1wuzA17 ILE 57 HD13 -0.77 -0.03 -0.01 -0.04 0.88 0.02 1wuzA17 LEU 58 H -0.37 0.05 0.00 -0.55 8.37 7.50 1wuzA17 LEU 58 HA -0.25 0.17 0.91 -0.75 4.35 4.43 1wuzA17 LEU 58 HB2 -0.42 -0.00 0.21 -0.04 1.64 1.39 1wuzA17 LEU 58 HB3 -0.40 -0.12 0.14 -0.04 1.64 1.22 1wuzA17 LEU 58 HG -0.12 0.02 -0.13 -0.04 1.64 1.36 1wuzA17 LEU 58 HD13 -0.21 0.03 -0.26 -0.04 0.93 0.45 1wuzA17 LEU 58 HD23 -0.14 -0.02 -0.26 -0.04 0.89 0.43 1wuzA17 PHE 59 H -0.55 0.44 0.27 -0.55 8.34 7.95 1wuzA17 PHE 59 HA -0.10 0.36 0.80 -0.75 4.62 4.93 1wuzA17 PHE 59 HB2 -0.01 -0.12 0.03 -0.04 3.15 3.01 1wuzA17 PHE 59 HB3 -0.07 -0.03 -0.14 -0.04 3.06 2.78 1wuzA17 PHE 59 HD2 -0.05 0.08 -0.15 -0.04 7.28 7.13 1wuzA17 PHE 59 HE2 -0.05 -0.05 -0.36 -0.04 7.38 6.88 1wuzA17 PHE 59 HZ -0.02 0.02 -0.24 -0.04 7.32 7.03 1wuzA17 VAL 60 H 0.19 0.24 0.20 -0.55 8.24 8.32 1wuzA17 VAL 60 HA 0.04 0.10 0.52 -0.75 4.13 4.03 1wuzA17 VAL 60 HB 0.18 -0.05 -0.00 -0.04 2.12 2.20 1wuzA17 VAL 60 HG13 0.15 0.02 -0.05 -0.04 0.97 1.05 1wuzA17 VAL 60 HG23 0.09 0.07 -0.07 -0.04 0.95 1.00 1wuzA17 ASN 61 H 0.05 0.42 0.20 -0.55 8.53 8.65 1wuzA17 ASN 61 HA -0.30 0.07 0.59 -0.75 4.76 4.37 1wuzA17 ASN 61 HB2 -0.09 -0.08 -0.44 -0.04 2.88 2.23 1wuzA17 ASN 61 HB3 -0.08 0.02 -0.30 -0.04 2.79 2.38 1wuzA17 ASN 61 HD21 -0.12 0.04 -0.05 -0.04 7.03 6.86 1wuzA17 ASN 61 HD22 -0.11 -0.01 -0.07 -0.04 7.74 7.51 1wuzA17 SER 62 H 0.29 0.16 0.06 -0.55 8.46 8.42 1wuzA17 SER 62 HA 0.23 0.08 0.38 -0.75 4.49 4.43 1wuzA17 SER 62 HB2 0.07 -0.08 0.29 -0.04 3.95 4.19 1wuzA17 SER 62 HB3 0.05 0.24 -0.10 -0.04 3.93 4.08 1wuzA17 ARG 63 H 0.08 0.22 0.12 -0.55 8.46 8.33 1wuzA17 ARG 63 HA 0.04 0.03 0.69 -0.75 4.34 4.34 1wuzA17 ARG 63 HB2 0.04 0.09 0.12 -0.04 1.90 2.10 1wuzA17 ARG 63 HB3 0.02 -0.10 0.05 -0.04 1.80 1.73 1wuzA17 ARG 63 HG2 0.06 0.01 0.07 -0.04 1.67 1.76 1wuzA17 ARG 63 HG3 0.03 0.06 0.03 -0.04 1.67 1.75 1wuzA17 ARG 63 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 1wuzA17 ARG 63 HD3 0.03 0.04 -0.09 -0.04 3.22 3.16 1wuzA17 ILE 64 H 0.04 0.14 0.24 -0.55 8.25 8.11 1wuzA17 ILE 64 HA 0.04 0.30 0.80 -0.75 4.18 4.57 1wuzA17 ILE 64 HB 0.05 -0.25 0.07 -0.04 1.89 1.71 1wuzA17 ILE 64 HG12 0.08 0.13 -0.17 -0.04 1.49 1.49 1wuzA17 ILE 64 HG13 0.07 0.05 -0.06 -0.04 1.21 1.24 1wuzA17 ILE 64 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 1wuzA17 ILE 64 HD13 0.06 0.03 -0.30 -0.04 0.88 0.64 1wuzA17 ASP 65 H 0.02 0.03 0.12 -0.55 8.40 8.02 1wuzA17 ASP 65 HA 0.02 -0.07 0.53 -0.75 4.63 4.36 1wuzA17 ASP 65 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 1wuzA17 ASP 65 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 1wuzA17 ARG 66 H 0.01 0.20 0.20 -0.55 8.46 8.32 1wuzA17 ARG 66 HA 0.02 -0.02 0.34 -0.75 4.34 3.92 1wuzA17 ARG 66 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1wuzA17 ARG 66 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 1wuzA17 ARG 66 HG2 0.01 0.21 0.02 -0.04 1.67 1.86 1wuzA17 ARG 66 HG3 0.01 -0.25 -0.01 -0.04 1.67 1.38 1wuzA17 ARG 66 HD2 0.01 0.01 -0.15 -0.04 3.22 3.04 1wuzA17 ARG 66 HD3 0.01 -0.02 -0.51 -0.04 3.22 2.66 1wuzA17 GLU 67 H 0.01 -0.07 -0.63 -0.55 8.60 7.36 1wuzA17 GLU 67 HA 0.01 0.10 0.25 -0.75 4.29 3.89 1wuzA17 GLU 67 HB2 0.01 -0.16 0.03 -0.04 2.09 1.93 1wuzA17 GLU 67 HB3 0.01 0.09 -0.07 -0.04 1.99 1.98 1wuzA17 GLU 67 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 1wuzA17 GLU 67 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1wuzA17 GLU 68 H 0.01 -0.03 -0.13 -0.55 8.60 7.91 1wuzA17 GLU 68 HA 0.01 0.16 0.50 -0.75 4.29 4.21 1wuzA17 GLU 68 HB2 0.02 -0.16 0.05 -0.04 2.09 1.95 1wuzA17 GLU 68 HB3 0.02 0.09 -0.11 -0.04 1.99 1.95 1wuzA17 GLU 68 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 1wuzA17 GLU 68 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1wuzA17 LEU 69 H 0.02 0.41 -0.28 -0.55 8.37 7.97 1wuzA17 LEU 69 HA 0.03 0.05 0.23 -0.75 4.35 3.91 1wuzA17 LEU 69 HB2 0.03 0.03 -0.53 -0.04 1.64 1.12 1wuzA17 LEU 69 HB3 0.02 -0.30 -0.15 -0.04 1.64 1.16 1wuzA17 LEU 69 HG 0.03 0.02 -0.07 -0.04 1.64 1.58 1wuzA17 LEU 69 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.60 1wuzA17 LEU 69 HD23 0.04 0.02 -0.04 -0.04 0.89 0.86 1wuzA17 CYS 70 H 0.02 0.08 -0.17 -0.55 8.50 7.87 1wuzA17 CYS 70 HA 0.01 0.18 0.50 -0.75 4.58 4.53 1wuzA17 CYS 70 HB2 0.02 -0.11 -0.18 -0.04 2.97 2.65 1wuzA17 CYS 70 HB3 0.01 -0.04 -0.26 -0.04 2.97 2.64 1wuzA17 GLY 71 H 0.01 -0.04 0.10 -0.55 8.43 7.95 1wuzA17 GLY 71 HA2 0.01 -0.09 0.31 -0.51 4.01 3.73 1wuzA17 GLY 71 HA3 0.01 0.20 0.74 -0.51 4.01 4.45 1wuzA17 ARG 72 H 0.01 0.35 0.04 -0.55 8.46 8.30 1wuzA17 ARG 72 HA 0.01 0.06 0.47 -0.75 4.34 4.13 1wuzA17 ARG 72 HB2 0.01 0.06 0.19 -0.04 1.90 2.11 1wuzA17 ARG 72 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 1wuzA17 ARG 72 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 1wuzA17 ARG 72 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 1wuzA17 ARG 72 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1wuzA17 ARG 72 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1wuzA17 SER 73 H 0.01 0.65 -0.11 -0.55 8.46 8.46 1wuzA17 SER 73 HA 0.01 0.07 0.57 -0.75 4.49 4.38 1wuzA17 SER 73 HB2 0.01 0.06 -0.56 -0.04 3.95 3.42 1wuzA17 SER 73 HB3 0.01 -0.06 -0.20 -0.04 3.93 3.64 1wuzA17 ALA 74 H 0.01 0.20 0.07 -0.55 8.40 8.13 1wuzA17 ALA 74 HA 0.01 -0.08 0.40 -0.75 4.34 3.91 1wuzA17 ALA 74 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1wuzA17 GLU 75 H 0.01 0.03 -0.52 -0.55 8.60 7.57 1wuzA17 GLU 75 HA 0.01 0.16 0.56 -0.75 4.29 4.27 1wuzA17 GLU 75 HB2 0.01 -0.11 -0.22 -0.04 2.09 1.72 1wuzA17 GLU 75 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 1wuzA17 GLU 75 HG2 0.01 0.00 0.08 -0.04 2.34 2.38 1wuzA17 GLU 75 HG3 0.01 0.29 0.28 -0.04 2.34 2.87 1wuzA17 CYS 76 H 0.02 0.23 0.13 -0.55 8.50 8.32 1wuzA17 CYS 76 HA 0.02 0.17 0.94 -0.75 4.58 4.96 1wuzA17 CYS 76 HB2 0.02 -0.06 -0.02 -0.04 2.97 2.88 1wuzA17 CYS 76 HB3 0.03 0.10 -0.14 -0.04 2.97 2.92 1wuzA17 SER 77 H 0.05 0.17 0.17 -0.55 8.46 8.29 1wuzA17 SER 77 HA 0.03 0.16 0.91 -0.75 4.49 4.84 1wuzA17 SER 77 HB2 0.13 0.00 -0.04 -0.04 3.95 4.00 1wuzA17 SER 77 HB3 0.03 0.02 -0.00 -0.04 3.93 3.93 1wuzA17 ILE 78 H 0.04 0.32 0.18 -0.55 8.25 8.23 1wuzA17 ILE 78 HA 0.15 0.15 0.98 -0.75 4.18 4.70 1wuzA17 ILE 78 HB 0.05 0.08 0.13 -0.04 1.89 2.10 1wuzA17 ILE 78 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.39 1wuzA17 ILE 78 HG13 0.06 0.11 -0.48 -0.04 1.21 0.86 1wuzA17 ILE 78 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 1wuzA17 ILE 78 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 1wuzA17 HIS 79 H 0.21 0.16 0.22 -0.55 8.41 8.45 1wuzA17 HIS 79 HA 0.01 0.33 1.17 -0.75 4.63 5.38 1wuzA17 HIS 79 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.28 1wuzA17 HIS 79 HB3 -0.04 0.05 0.08 -0.04 3.20 3.25 1wuzA17 HIS 79 HD2 0.07 0.01 -0.01 -0.04 6.97 7.00 1wuzA17 HIS 79 HE1 0.03 -0.00 -0.13 -0.04 7.75 7.60 1wuzA17 LEU 80 H -0.02 0.73 0.47 -0.55 8.37 9.01 1wuzA17 LEU 80 HA 0.00 -0.00 0.92 -0.75 4.35 4.51 1wuzA17 LEU 80 HB2 0.02 -0.03 -0.20 -0.04 1.64 1.39 1wuzA17 LEU 80 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1wuzA17 LEU 80 HG -0.00 0.20 0.19 -0.04 1.64 1.98 1wuzA17 LEU 80 HD13 0.02 -0.05 -0.15 -0.04 0.93 0.71 1wuzA17 LEU 80 HD23 0.03 0.00 -0.37 -0.04 0.89 0.52 1wuzA17 GLU 81 H -0.03 0.49 0.33 -0.55 8.60 8.85 1wuzA17 GLU 81 HA -0.08 0.30 1.03 -0.75 4.29 4.79 1wuzA17 GLU 81 HB2 -0.07 -0.11 -0.03 -0.04 2.09 1.84 1wuzA17 GLU 81 HB3 -0.10 0.03 -0.11 -0.04 1.99 1.77 1wuzA17 GLU 81 HG2 -0.13 0.05 -0.07 -0.04 2.34 2.15 1wuzA17 GLU 81 HG3 -0.14 0.01 -0.25 -0.04 2.34 1.93 1wuzA17 VAL 82 H -0.03 0.52 0.24 -0.55 8.24 8.43 1wuzA17 VAL 82 HA -0.10 0.01 0.94 -0.75 4.13 4.23 1wuzA17 VAL 82 HB 0.14 -0.02 0.19 -0.04 2.12 2.38 1wuzA17 VAL 82 HG13 -0.23 0.08 -0.08 -0.04 0.97 0.70 1wuzA17 VAL 82 HG23 0.15 0.02 -0.08 -0.04 0.95 1.01 1wuzA17 ILE 83 H -0.19 0.17 0.27 -0.55 8.25 7.95 1wuzA17 ILE 83 HA -0.29 0.10 0.68 -0.75 4.18 3.92 1wuzA17 ILE 83 HB -0.14 -0.07 -0.01 -0.04 1.89 1.63 1wuzA17 ILE 83 HG12 -0.17 0.06 0.02 -0.04 1.49 1.36 1wuzA17 ILE 83 HG13 -0.11 -0.07 -0.07 -0.04 1.21 0.93 1wuzA17 ILE 83 HG23 -0.12 -0.03 -0.11 -0.04 0.93 0.63 1wuzA17 ILE 83 HD13 -0.11 -0.00 -0.32 -0.04 0.88 0.41 1wuzA17 VAL 84 H -0.33 0.47 0.43 -0.55 8.24 8.26 1wuzA17 VAL 84 HA -0.22 0.34 0.89 -0.75 4.13 4.39 1wuzA17 VAL 84 HB -0.06 0.01 -0.06 -0.04 2.12 1.97 1wuzA17 VAL 84 HG13 -0.55 -0.03 -0.19 -0.04 0.97 0.16 1wuzA17 VAL 84 HG23 -0.60 -0.05 0.00 -0.04 0.95 0.26 1wuzA17 ASP 85 H -0.04 0.58 0.17 -0.55 8.40 8.57 1wuzA17 ASP 85 HA -0.05 0.05 0.88 -0.75 4.63 4.75 1wuzA17 ASP 85 HB2 -0.03 0.03 0.03 -0.04 2.71 2.69 1wuzA17 ASP 85 HB3 -0.01 0.02 0.06 -0.04 2.70 2.74 1wuzA17 ARG 86 H 0.01 0.35 -0.59 -0.55 8.46 7.68 1wuzA17 ARG 86 HA 0.04 -0.12 0.28 -0.75 4.34 3.77 1wuzA17 ARG 86 HB2 0.05 0.07 -0.39 -0.04 1.90 1.59 1wuzA17 ARG 86 HB3 0.06 -0.07 0.15 -0.04 1.80 1.90 1wuzA17 ARG 86 HG2 0.03 -0.09 0.20 -0.04 1.67 1.77 1wuzA17 ARG 86 HG3 0.03 0.08 0.12 -0.04 1.67 1.86 1wuzA17 ARG 86 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1wuzA17 ARG 86 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1wuzA17 PRO 87 HA 0.04 0.05 0.25 -0.51 4.44 4.27 1wuzA17 PRO 87 HB2 0.06 0.07 -0.18 -0.04 2.28 2.20 1wuzA17 PRO 87 HB3 0.07 0.03 0.04 -0.04 2.02 2.11 1wuzA17 PRO 87 HG2 0.27 0.03 -0.07 -0.04 2.03 2.22 1wuzA17 PRO 87 HG3 0.17 0.09 0.01 -0.04 2.03 2.26 1wuzA17 PRO 87 HD2 0.31 0.10 0.24 -0.04 3.68 4.29 1wuzA17 PRO 87 HD3 0.14 0.08 0.16 -0.04 3.65 3.99 1wuzA17 LEU 88 H -0.00 0.12 -0.04 -0.55 8.37 7.90 1wuzA17 LEU 88 HA -0.07 0.30 0.64 -0.75 4.35 4.47 1wuzA17 LEU 88 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 1wuzA17 LEU 88 HB3 -0.03 -0.03 0.20 -0.04 1.64 1.74 1wuzA17 LEU 88 HG -0.05 0.09 0.14 -0.04 1.64 1.78 1wuzA17 LEU 88 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1wuzA17 LEU 88 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1wuzA17 GLN 89 H -0.20 0.68 0.42 -0.55 8.47 8.83 1wuzA17 GLN 89 HA -0.13 -0.02 0.37 -0.75 4.36 3.82 1wuzA17 GLN 89 HB2 -0.08 -0.03 -0.64 -0.04 2.15 1.36 1wuzA17 GLN 89 HB3 -0.16 0.09 0.02 -0.04 2.02 1.94 1wuzA17 GLN 89 HG2 -0.05 0.17 0.24 -0.04 2.40 2.73 1wuzA17 GLN 89 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1wuzA17 GLN 89 HE21 -0.05 0.07 0.07 -0.04 6.97 7.01 1wuzA17 GLN 89 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.57 1wuzA17 VAL 90 H -0.19 0.14 0.18 -0.55 8.24 7.82 1wuzA17 VAL 90 HA -0.48 0.46 1.05 -0.75 4.13 4.40 1wuzA17 VAL 90 HB -0.12 -0.03 -0.03 -0.04 2.12 1.89 1wuzA17 VAL 90 HG13 -0.15 0.03 -0.21 -0.04 0.97 0.60 1wuzA17 VAL 90 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1wuzA17 PHE 91 H -0.23 0.31 0.27 -0.55 8.34 8.14 1wuzA17 PHE 91 HA 0.01 0.22 1.03 -0.75 4.62 5.12 1wuzA17 PHE 91 HB2 -0.00 -0.13 0.10 -0.04 3.15 3.07 1wuzA17 PHE 91 HB3 0.04 0.08 -0.04 -0.04 3.06 3.10 1wuzA17 PHE 91 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1wuzA17 PHE 91 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 1wuzA17 PHE 91 HZ 0.04 0.03 -0.13 -0.04 7.32 7.22 1wuzA17 HIS 92 H 0.23 0.34 0.27 -0.55 8.41 8.71 1wuzA17 HIS 92 HA 0.02 0.03 0.63 -0.75 4.63 4.55 1wuzA17 HIS 92 HB2 0.03 -0.01 0.15 -0.04 3.26 3.39 1wuzA17 HIS 92 HB3 -0.01 -0.12 0.30 -0.04 3.20 3.33 1wuzA17 HIS 92 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 1wuzA17 HIS 92 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 1wuzA17 VAL 93 H -0.05 0.41 0.42 -0.55 8.24 8.47 1wuzA17 VAL 93 HA -0.16 0.37 0.97 -0.75 4.13 4.56 1wuzA17 VAL 93 HB -0.00 -0.08 -0.01 -0.04 2.12 1.99 1wuzA17 VAL 93 HG13 -0.15 -0.04 -0.28 -0.04 0.97 0.47 1wuzA17 VAL 93 HG23 0.10 0.05 -0.31 -0.04 0.95 0.75 1wuzA17 GLU 94 H -0.24 0.45 0.36 -0.55 8.60 8.62 1wuzA17 GLU 94 HA -0.12 0.33 1.14 -0.75 4.29 4.89 1wuzA17 GLU 94 HB2 -0.14 -0.02 -0.06 -0.04 2.09 1.84 1wuzA17 GLU 94 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 1wuzA17 GLU 94 HG2 -0.11 -0.03 -0.21 -0.04 2.34 1.95 1wuzA17 GLU 94 HG3 -0.37 0.04 -0.00 -0.04 2.34 1.97 1wuzA17 VAL 95 H -0.03 0.37 0.14 -0.55 8.24 8.18 1wuzA17 VAL 95 HA 0.04 0.27 1.02 -0.75 4.13 4.70 1wuzA17 VAL 95 HB 0.10 0.10 -0.17 -0.04 2.12 2.11 1wuzA17 VAL 95 HG13 0.17 -0.02 -0.29 -0.04 0.97 0.80 1wuzA17 VAL 95 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 1wuzA17 GLU 96 H 0.04 0.44 0.29 -0.55 8.60 8.82 1wuzA17 GLU 96 HA 0.02 0.18 0.91 -0.75 4.29 4.64 1wuzA17 GLU 96 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1wuzA17 GLU 96 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1wuzA17 GLU 96 HG2 0.03 0.04 0.19 -0.04 2.34 2.56 1wuzA17 GLU 96 HG3 0.02 -0.04 -0.31 -0.04 2.34 1.96 1wuzA17 VAL 97 H 0.02 0.42 0.25 -0.55 8.24 8.38 1wuzA17 VAL 97 HA 0.04 0.50 0.94 -0.75 4.13 4.85 1wuzA17 VAL 97 HB 0.03 -0.09 -0.02 -0.04 2.12 2.00 1wuzA17 VAL 97 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 1wuzA17 VAL 97 HG23 0.02 0.01 0.18 -0.04 0.95 1.13 1wuzA17 ARG 98 H 0.04 0.38 -0.02 -0.55 8.46 8.30 1wuzA17 ARG 98 HA 0.02 0.15 0.71 -0.75 4.34 4.46 1wuzA17 ARG 98 HB2 0.03 0.00 -0.03 -0.04 1.90 1.86 1wuzA17 ARG 98 HB3 0.03 -0.02 0.14 -0.04 1.80 1.90 1wuzA17 ARG 98 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 1wuzA17 ARG 98 HG3 0.02 0.00 -0.02 -0.04 1.67 1.64 1wuzA17 ARG 98 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1wuzA17 ARG 98 HD3 0.02 0.05 -0.14 -0.04 3.22 3.10 1wuzA17 ASP 99 H 0.01 0.42 0.33 -0.55 8.40 8.62 1wuzA17 ASP 99 HA 0.01 0.05 0.39 -0.75 4.63 4.34 1wuzA17 ASP 99 HB2 0.02 -0.07 -0.47 -0.04 2.71 2.15 1wuzA17 ASP 99 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1wuzA17 ILE 100 H 0.01 0.13 0.21 -0.55 8.25 8.05 1wuzA17 ILE 100 HA 0.01 0.33 0.95 -0.75 4.18 4.71 1wuzA17 ILE 100 HB 0.01 -0.13 0.02 -0.04 1.89 1.75 1wuzA17 ILE 100 HG12 0.01 0.05 -0.04 -0.04 1.49 1.46 1wuzA17 ILE 100 HG13 0.01 0.26 -0.55 -0.04 1.21 0.89 1wuzA17 ILE 100 HG23 0.01 -0.04 0.13 -0.04 0.93 0.98 1wuzA17 ILE 100 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1wuzA17 ASN 101 H 0.01 0.19 0.16 -0.55 8.53 8.34 1wuzA17 ASN 101 HA 0.01 0.21 0.38 -0.75 4.76 4.60 1wuzA17 ASN 101 HB2 0.01 -0.06 0.13 -0.04 2.88 2.92 1wuzA17 ASN 101 HB3 0.01 0.07 -0.04 -0.04 2.79 2.79 1wuzA17 ASN 101 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1wuzA17 ASN 101 HD22 0.01 -0.09 -0.07 -0.04 7.74 7.54 1wuzA17 ASP 102 H 0.01 0.03 -0.10 -0.55 8.40 7.78 1wuzA17 ASP 102 HA 0.00 0.12 0.38 -0.75 4.63 4.38 1wuzA17 ASP 102 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 1wuzA17 ASP 102 HB3 0.00 -0.00 -0.07 -0.04 2.70 2.59 1wuzA17 ASN 103 H 0.01 -0.05 -0.70 -0.55 8.53 7.25 1wuzA17 ASN 103 HA 0.01 0.25 0.72 -0.75 4.76 4.98 1wuzA17 ASN 103 HB2 0.01 -0.04 -0.12 -0.04 2.88 2.68 1wuzA17 ASN 103 HB3 0.01 -0.07 0.07 -0.04 2.79 2.77 1wuzA17 ASN 103 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1wuzA17 ASN 103 HD22 0.01 0.02 0.02 -0.04 7.74 7.74