============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 -13.757 8.863 -6.850 -99.200 -91.000 TRP 31 1.040 -6.686 3.122 -1.674 -99.200 -91.000 TRP6 31 1.020 -5.860 2.184 0.314 -99.200 -91.000 HIS 34 0.900 -4.783 11.494 -3.278 -99.200 -91.000 PHE 41 1.000 -3.403 -4.892 8.374 -99.200 -91.000 PHE 60 1.000 -1.814 -4.820 3.359 -99.200 -91.000 TYR 62 0.840 5.921 -5.225 1.459 -99.200 -91.000 TYR 84 0.840 9.857 -2.535 -0.990 -99.200 -91.000 TYR 85 0.840 5.312 2.098 -3.552 -99.200 -91.000 TYR 86 0.840 6.084 5.711 0.828 -99.200 -91.000 PHE 105 1.000 0.629 -10.110 -5.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi0A5 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 1wi0A5 GLY 1 HA3 -0.00 -0.01 0.15 -0.51 4.01 3.64 1wi0A5 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.09 1wi0A5 SER 2 HA -0.00 0.16 0.63 -0.75 4.49 4.52 1wi0A5 SER 2 HB2 -0.00 -0.03 -0.18 -0.04 3.95 3.70 1wi0A5 SER 2 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 1wi0A5 SER 3 H -0.01 0.09 0.18 -0.55 8.46 8.18 1wi0A5 SER 3 HA -0.01 0.19 0.83 -0.75 4.49 4.75 1wi0A5 SER 3 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1wi0A5 SER 3 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1wi0A5 GLY 4 H -0.01 0.05 0.11 -0.55 8.43 8.03 1wi0A5 GLY 4 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1wi0A5 GLY 4 HA3 -0.01 0.18 0.71 -0.51 4.01 4.37 1wi0A5 SER 5 H -0.02 0.14 0.22 -0.55 8.46 8.26 1wi0A5 SER 5 HA -0.02 0.28 1.02 -0.75 4.49 5.01 1wi0A5 SER 5 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.84 1wi0A5 SER 5 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1wi0A5 SER 6 H -0.04 0.23 0.05 -0.55 8.46 8.16 1wi0A5 SER 6 HA -0.07 0.01 0.54 -0.75 4.49 4.23 1wi0A5 SER 6 HB2 -0.06 0.10 -0.21 -0.04 3.95 3.74 1wi0A5 SER 6 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.80 1wi0A5 GLY 7 H -0.08 0.08 0.10 -0.55 8.43 7.98 1wi0A5 GLY 7 HA2 -0.04 0.09 0.48 -0.51 4.01 4.02 1wi0A5 GLY 7 HA3 -0.06 0.02 0.31 -0.51 4.01 3.78 1wi0A5 PRO 8 HA -0.05 0.06 0.59 -0.51 4.44 4.53 1wi0A5 PRO 8 HB2 0.04 0.13 0.06 -0.04 2.28 2.46 1wi0A5 PRO 8 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1wi0A5 PRO 8 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1wi0A5 PRO 8 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1wi0A5 PRO 8 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1wi0A5 PRO 8 HD3 -0.02 0.12 0.26 -0.04 3.65 3.96 1wi0A5 PHE 9 H 0.09 0.09 0.19 -0.55 8.34 8.15 1wi0A5 PHE 9 HA 0.01 0.08 0.36 -0.75 4.62 4.32 1wi0A5 PHE 9 HB2 0.04 0.03 0.14 -0.04 3.15 3.32 1wi0A5 PHE 9 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 1wi0A5 PHE 9 HD2 0.03 -0.02 0.05 -0.04 7.28 7.30 1wi0A5 PHE 9 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 1wi0A5 PHE 9 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1wi0A5 CYS 10 H 0.25 0.12 0.08 -0.55 8.50 8.40 1wi0A5 CYS 10 HA 0.08 0.18 0.59 -0.75 4.58 4.68 1wi0A5 CYS 10 HB2 0.03 -0.00 0.15 -0.04 2.97 3.11 1wi0A5 CYS 10 HB3 0.07 0.03 0.11 -0.04 2.97 3.14 1wi0A5 ALA 11 H 0.11 0.68 -0.34 -0.55 8.40 8.31 1wi0A5 ALA 11 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1wi0A5 ALA 11 HB3 -0.06 0.05 -0.12 -0.04 1.41 1.25 1wi0A5 MET 12 H 0.17 0.03 -0.00 -0.55 8.47 8.13 1wi0A5 MET 12 HA 0.12 0.10 0.45 -0.75 4.52 4.44 1wi0A5 MET 12 HB2 0.07 -0.08 -0.37 -0.04 2.15 1.73 1wi0A5 MET 12 HB3 0.04 0.06 -0.05 -0.04 2.03 2.05 1wi0A5 MET 12 HG2 0.05 -0.02 0.12 -0.04 2.63 2.74 1wi0A5 MET 12 HG3 0.06 0.04 0.04 -0.04 2.56 2.67 1wi0A5 MET 12 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1wi0A5 GLU 13 H 0.06 0.03 0.06 -0.55 8.60 8.21 1wi0A5 GLU 13 HA 0.03 -0.00 0.34 -0.75 4.29 3.90 1wi0A5 GLU 13 HB2 0.13 -0.07 -0.50 -0.04 2.09 1.61 1wi0A5 GLU 13 HB3 -0.02 0.13 -0.09 -0.04 1.99 1.96 1wi0A5 GLU 13 HG2 0.02 -0.08 0.13 -0.04 2.34 2.37 1wi0A5 GLU 13 HG3 0.08 -0.02 0.02 -0.04 2.34 2.37 1wi0A5 ASN 14 H -0.00 0.06 0.12 -0.55 8.53 8.16 1wi0A5 ASN 14 HA -0.01 0.08 0.39 -0.75 4.76 4.46 1wi0A5 ASN 14 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 1wi0A5 ASN 14 HB3 -0.02 -0.07 0.19 -0.04 2.79 2.85 1wi0A5 ASN 14 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1wi0A5 ASN 14 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 1wi0A5 GLN 15 H -0.04 0.11 0.09 -0.55 8.47 8.08 1wi0A5 GLN 15 HA -0.05 0.26 0.87 -0.75 4.36 4.68 1wi0A5 GLN 15 HB2 -0.04 0.03 -0.13 -0.04 2.15 1.97 1wi0A5 GLN 15 HB3 -0.05 -0.06 0.03 -0.04 2.02 1.90 1wi0A5 GLN 15 HG2 -0.05 0.06 -0.10 -0.04 2.40 2.27 1wi0A5 GLN 15 HG3 -0.04 0.05 0.06 -0.04 2.39 2.42 1wi0A5 GLN 15 HE21 -0.04 0.04 -0.09 -0.04 6.97 6.83 1wi0A5 GLN 15 HE22 -0.07 -0.03 -0.07 -0.04 7.69 7.49 1wi0A5 VAL 16 H -0.08 0.30 0.15 -0.55 8.24 8.06 1wi0A5 VAL 16 HA -0.11 0.08 0.67 -0.75 4.13 4.02 1wi0A5 VAL 16 HB -0.34 0.20 0.09 -0.04 2.12 2.03 1wi0A5 VAL 16 HG13 -0.26 -0.02 -0.20 -0.04 0.97 0.44 1wi0A5 VAL 16 HG23 -0.31 0.03 -0.21 -0.04 0.95 0.42 1wi0A5 LEU 17 H -0.13 0.49 0.33 -0.55 8.37 8.51 1wi0A5 LEU 17 HA 0.08 0.13 0.77 -0.75 4.35 4.57 1wi0A5 LEU 17 HB2 0.19 -0.00 0.03 -0.04 1.64 1.82 1wi0A5 LEU 17 HB3 -0.09 -0.03 0.11 -0.04 1.64 1.58 1wi0A5 LEU 17 HG -0.29 0.01 -0.36 -0.04 1.64 0.96 1wi0A5 LEU 17 HD13 -0.30 -0.00 -0.03 -0.04 0.93 0.56 1wi0A5 LEU 17 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.48 1wi0A5 VAL 18 H -0.03 0.20 0.16 -0.55 8.24 8.02 1wi0A5 VAL 18 HA -0.17 0.32 0.95 -0.75 4.13 4.49 1wi0A5 VAL 18 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 1wi0A5 VAL 18 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 1wi0A5 VAL 18 HG23 -0.06 0.06 -0.36 -0.04 0.95 0.54 1wi0A5 ILE 19 H -0.18 0.53 0.19 -0.55 8.25 8.24 1wi0A5 ILE 19 HA -0.18 0.15 0.87 -0.75 4.18 4.26 1wi0A5 ILE 19 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1wi0A5 ILE 19 HG12 -0.31 0.05 -0.07 -0.04 1.49 1.11 1wi0A5 ILE 19 HG13 -0.40 -0.10 -0.22 -0.04 1.21 0.45 1wi0A5 ILE 19 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 1wi0A5 ILE 19 HD13 -0.45 -0.01 -0.10 -0.04 0.88 0.28 1wi0A5 ARG 20 H -0.07 0.38 -0.21 -0.55 8.46 8.00 1wi0A5 ARG 20 HA -0.01 0.32 0.84 -0.75 4.34 4.73 1wi0A5 ARG 20 HB2 -0.02 -0.02 -0.17 -0.04 1.90 1.66 1wi0A5 ARG 20 HB3 -0.04 -0.02 -0.18 -0.04 1.80 1.52 1wi0A5 ARG 20 HG2 -0.11 -0.03 -0.36 -0.04 1.67 1.13 1wi0A5 ARG 20 HG3 -0.04 0.05 -0.29 -0.04 1.67 1.35 1wi0A5 ARG 20 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.07 1wi0A5 ARG 20 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1wi0A5 ILE 21 H -0.01 0.62 0.26 -0.55 8.25 8.57 1wi0A5 ILE 21 HA -0.11 0.10 0.60 -0.75 4.18 4.02 1wi0A5 ILE 21 HB -0.02 0.01 0.11 -0.04 1.89 1.95 1wi0A5 ILE 21 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.28 1wi0A5 ILE 21 HG13 -0.04 -0.04 -0.23 -0.04 1.21 0.86 1wi0A5 ILE 21 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.64 1wi0A5 ILE 21 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1wi0A5 LYS 22 H -0.28 0.49 0.35 -0.55 8.42 8.42 1wi0A5 LYS 22 HA -0.12 0.02 0.56 -0.75 4.32 4.03 1wi0A5 LYS 22 HB2 -0.70 0.12 0.32 -0.04 1.87 1.56 1wi0A5 LYS 22 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1wi0A5 LYS 22 HG2 -0.40 -0.01 0.01 -0.04 1.46 1.02 1wi0A5 LYS 22 HG3 -0.07 -0.07 -0.00 -0.04 1.46 1.29 1wi0A5 LYS 22 HD2 -0.02 0.21 0.03 -0.04 1.69 1.87 1wi0A5 LYS 22 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.50 1wi0A5 LYS 22 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.95 1wi0A5 LYS 22 HE3 0.17 -0.05 -0.02 -0.04 2.99 3.04 1wi0A5 ILE 23 H -0.03 0.26 0.48 -0.55 8.25 8.41 1wi0A5 ILE 23 HA 0.00 0.11 0.48 -0.75 4.18 4.02 1wi0A5 ILE 23 HB -0.00 0.08 -0.56 -0.04 1.89 1.37 1wi0A5 ILE 23 HG12 -0.02 0.14 0.08 -0.04 1.49 1.65 1wi0A5 ILE 23 HG13 -0.01 -0.08 -0.18 -0.04 1.21 0.90 1wi0A5 ILE 23 HG23 -0.00 0.03 -0.18 -0.04 0.93 0.74 1wi0A5 ILE 23 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1wi0A5 PRO 24 HA 0.04 0.01 0.53 -0.51 4.44 4.50 1wi0A5 PRO 24 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1wi0A5 PRO 24 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1wi0A5 PRO 24 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1wi0A5 PRO 24 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 1wi0A5 PRO 24 HD2 0.01 0.10 0.10 -0.04 3.68 3.85 1wi0A5 PRO 24 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1wi0A5 ASN 25 H 0.03 0.14 0.19 -0.55 8.53 8.34 1wi0A5 ASN 25 HA 0.02 -0.05 0.37 -0.75 4.76 4.35 1wi0A5 ASN 25 HB2 0.01 0.09 -0.25 -0.04 2.88 2.69 1wi0A5 ASN 25 HB3 0.01 0.01 0.23 -0.04 2.79 3.00 1wi0A5 ASN 25 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1wi0A5 ASN 25 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1wi0A5 SER 26 H 0.01 0.09 -0.18 -0.55 8.46 7.83 1wi0A5 SER 26 HA 0.01 0.02 0.27 -0.75 4.49 4.03 1wi0A5 SER 26 HB2 0.00 0.22 -0.60 -0.04 3.95 3.53 1wi0A5 SER 26 HB3 0.00 -0.07 0.01 -0.04 3.93 3.83 1wi0A5 GLY 27 H 0.01 -0.01 0.09 -0.55 8.43 7.97 1wi0A5 GLY 27 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1wi0A5 GLY 27 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 1wi0A5 ALA 28 H -0.00 0.26 0.28 -0.55 8.40 8.39 1wi0A5 ALA 28 HA -0.02 0.07 0.81 -0.75 4.34 4.44 1wi0A5 ALA 28 HB3 -0.04 0.02 -0.18 -0.04 1.41 1.18 1wi0A5 VAL 29 H -0.02 0.42 0.27 -0.55 8.24 8.37 1wi0A5 VAL 29 HA 0.01 0.19 0.97 -0.75 4.13 4.54 1wi0A5 VAL 29 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 1wi0A5 VAL 29 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 1wi0A5 VAL 29 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.87 1wi0A5 ASP 30 H 0.04 0.21 0.14 -0.55 8.40 8.25 1wi0A5 ASP 30 HA 0.05 0.29 0.88 -0.75 4.63 5.09 1wi0A5 ASP 30 HB2 0.03 -0.03 -0.15 -0.04 2.71 2.52 1wi0A5 ASP 30 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 1wi0A5 TRP 31 H 0.17 0.71 0.24 -0.55 7.97 8.54 1wi0A5 TRP 31 HA -0.00 0.16 0.79 -0.75 4.62 4.81 1wi0A5 TRP 31 HB2 -0.05 0.04 -0.04 -0.04 3.23 3.14 1wi0A5 TRP 31 HB3 -0.08 -0.02 0.16 -0.04 3.23 3.25 1wi0A5 TRP 31 HD1 0.00 0.01 -0.12 -0.04 7.22 7.08 1wi0A5 TRP 31 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1wi0A5 TRP 31 HE3 -0.16 0.02 -0.05 -0.04 7.59 7.36 1wi0A5 TRP 31 HZ2 -0.04 -0.02 -0.14 -0.04 7.44 7.20 1wi0A5 TRP 31 HZ3 -0.21 -0.04 -0.06 -0.04 7.13 6.77 1wi0A5 TRP 31 HH2 -0.08 -0.11 -0.30 -0.04 7.19 6.67 1wi0A5 THR 32 H 0.31 0.21 0.09 -0.55 8.28 8.34 1wi0A5 THR 32 HA -0.09 0.11 0.48 -0.75 4.39 4.14 1wi0A5 THR 32 HB 0.13 0.06 0.03 -0.04 4.32 4.49 1wi0A5 THR 32 HG23 0.30 -0.01 0.07 -0.04 1.22 1.53 1wi0A5 VAL 33 H -0.32 0.90 0.42 -0.55 8.24 8.69 1wi0A5 VAL 33 HA -0.28 0.10 0.91 -0.75 4.13 4.10 1wi0A5 VAL 33 HB -0.49 0.01 0.02 -0.04 2.12 1.62 1wi0A5 VAL 33 HG13 -0.40 -0.07 -0.26 -0.04 0.97 0.19 1wi0A5 VAL 33 HG23 -1.92 0.08 -0.25 -0.04 0.95 -1.18 1wi0A5 HIS 34 H 0.18 0.18 0.09 -0.55 8.41 8.32 1wi0A5 HIS 34 HA -0.07 0.18 0.86 -0.75 4.63 4.84 1wi0A5 HIS 34 HB2 -0.04 0.01 0.00 -0.04 3.26 3.20 1wi0A5 HIS 34 HB3 -0.04 0.03 0.05 -0.04 3.20 3.20 1wi0A5 HIS 34 HD2 -0.06 0.03 -0.35 -0.04 6.97 6.55 1wi0A5 HIS 34 HE1 0.00 -0.12 -0.33 -0.04 7.75 7.25 1wi0A5 SER 35 H 0.00 0.06 -0.07 -0.55 8.46 7.91 1wi0A5 SER 35 HA 0.00 0.25 0.79 -0.75 4.49 4.78 1wi0A5 SER 35 HB2 0.01 -0.01 0.03 -0.04 3.95 3.95 1wi0A5 SER 35 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 1wi0A5 GLY 36 H -0.04 0.26 -0.69 -0.55 8.43 7.42 1wi0A5 GLY 36 HA2 -0.03 0.01 0.17 -0.51 4.01 3.65 1wi0A5 GLY 36 HA3 0.10 0.07 0.18 -0.51 4.01 3.86 1wi0A5 PRO 37 HA 0.11 0.11 0.53 -0.51 4.44 4.69 1wi0A5 PRO 37 HB2 0.01 0.04 -0.06 -0.04 2.28 2.24 1wi0A5 PRO 37 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1wi0A5 PRO 37 HG2 -0.02 0.04 -0.00 -0.04 2.03 2.01 1wi0A5 PRO 37 HG3 -0.08 0.08 0.01 -0.04 2.03 1.99 1wi0A5 PRO 37 HD2 -0.02 -0.05 -0.29 -0.04 3.68 3.28 1wi0A5 PRO 37 HD3 -0.07 0.11 0.02 -0.04 3.65 3.67 1wi0A5 GLN 38 H 0.01 0.02 -0.32 -0.55 8.47 7.64 1wi0A5 GLN 38 HA 0.03 0.14 0.63 -0.75 4.36 4.41 1wi0A5 GLN 38 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1wi0A5 GLN 38 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 1wi0A5 GLN 38 HG2 0.03 -0.03 0.09 -0.04 2.40 2.45 1wi0A5 GLN 38 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 1wi0A5 GLN 38 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1wi0A5 GLN 38 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1wi0A5 LEU 39 H 0.05 0.30 -0.86 -0.55 8.37 7.30 1wi0A5 LEU 39 HA 0.07 0.07 0.88 -0.75 4.35 4.61 1wi0A5 LEU 39 HB2 -0.05 0.04 -0.24 -0.04 1.64 1.34 1wi0A5 LEU 39 HB3 0.00 0.16 -0.01 -0.04 1.64 1.75 1wi0A5 LEU 39 HG 0.11 0.06 -0.18 -0.04 1.64 1.59 1wi0A5 LEU 39 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1wi0A5 LEU 39 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.48 1wi0A5 LEU 40 H 0.13 0.13 0.14 -0.55 8.37 8.22 1wi0A5 LEU 40 HA 0.14 0.26 0.93 -0.75 4.35 4.94 1wi0A5 LEU 40 HB2 0.11 -0.05 0.06 -0.04 1.64 1.72 1wi0A5 LEU 40 HB3 0.13 -0.12 0.12 -0.04 1.64 1.73 1wi0A5 LEU 40 HG 0.08 0.07 -0.35 -0.04 1.64 1.40 1wi0A5 LEU 40 HD13 0.06 0.01 -0.03 -0.04 0.93 0.94 1wi0A5 LEU 40 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 1wi0A5 PHE 41 H 0.30 0.14 0.14 -0.55 8.34 8.37 1wi0A5 PHE 41 HA 0.27 0.14 0.33 -0.75 4.62 4.60 1wi0A5 PHE 41 HB2 0.11 -0.06 -0.04 -0.04 3.15 3.12 1wi0A5 PHE 41 HB3 0.10 -0.06 0.10 -0.04 3.06 3.16 1wi0A5 PHE 41 HD2 0.20 -0.04 -0.12 -0.04 7.28 7.27 1wi0A5 PHE 41 HE2 -0.23 0.08 -0.06 -0.04 7.38 7.13 1wi0A5 PHE 41 HZ -0.01 0.05 0.23 -0.04 7.32 7.55 1wi0A5 ARG 42 H 0.20 0.08 -0.05 -0.55 8.46 8.13 1wi0A5 ARG 42 HA -0.13 0.16 0.32 -0.75 4.34 3.93 1wi0A5 ARG 42 HB2 0.05 -0.05 0.03 -0.04 1.90 1.90 1wi0A5 ARG 42 HB3 0.01 0.11 -0.01 -0.04 1.80 1.86 1wi0A5 ARG 42 HG2 0.15 -0.12 0.09 -0.04 1.67 1.74 1wi0A5 ARG 42 HG3 0.07 0.09 0.03 -0.04 1.67 1.82 1wi0A5 ARG 42 HD2 0.19 -0.07 -0.02 -0.04 3.22 3.27 1wi0A5 ARG 42 HD3 0.15 0.05 0.02 -0.04 3.22 3.40 1wi0A5 ASP 43 H 0.08 0.02 -0.36 -0.55 8.40 7.58 1wi0A5 ASP 43 HA 0.00 0.08 0.27 -0.75 4.63 4.22 1wi0A5 ASP 43 HB2 0.25 0.24 0.10 -0.04 2.71 3.25 1wi0A5 ASP 43 HB3 0.34 0.06 -0.04 -0.04 2.70 3.01 1wi0A5 VAL 44 H 0.12 0.36 -0.31 -0.55 8.24 7.86 1wi0A5 VAL 44 HA -0.17 0.00 0.34 -0.75 4.13 3.55 1wi0A5 VAL 44 HB -0.12 0.22 0.10 -0.04 2.12 2.28 1wi0A5 VAL 44 HG13 -0.85 -0.02 -0.15 -0.04 0.97 -0.09 1wi0A5 VAL 44 HG23 0.23 -0.03 -0.03 -0.04 0.95 1.08 1wi0A5 LEU 45 H -0.22 0.38 -0.14 -0.55 8.37 7.83 1wi0A5 LEU 45 HA -0.18 0.01 0.40 -0.75 4.35 3.83 1wi0A5 LEU 45 HB2 -0.20 -0.01 0.17 -0.04 1.64 1.56 1wi0A5 LEU 45 HB3 -0.13 0.07 0.10 -0.04 1.64 1.64 1wi0A5 LEU 45 HG -0.23 0.00 0.09 -0.04 1.64 1.46 1wi0A5 LEU 45 HD13 -0.06 0.00 -0.62 -0.04 0.93 0.22 1wi0A5 LEU 45 HD23 -1.12 -0.04 -0.17 -0.04 0.89 -0.48 1wi0A5 ASP 46 H -0.17 0.69 -0.11 -0.55 8.40 8.25 1wi0A5 ASP 46 HA -0.13 0.04 0.37 -0.75 4.63 4.15 1wi0A5 ASP 46 HB2 -0.12 0.00 0.12 -0.04 2.71 2.66 1wi0A5 ASP 46 HB3 -0.14 -0.02 -0.04 -0.04 2.70 2.46 1wi0A5 VAL 47 H -0.46 0.36 -0.41 -0.55 8.24 7.17 1wi0A5 VAL 47 HA -0.49 0.11 0.66 -0.75 4.13 3.66 1wi0A5 VAL 47 HB -1.48 0.06 0.18 -0.04 2.12 0.84 1wi0A5 VAL 47 HG13 -1.43 -0.02 -0.12 -0.04 0.97 -0.64 1wi0A5 VAL 47 HG23 -1.38 -0.02 -0.13 -0.04 0.95 -0.63 1wi0A5 ILE 48 H -0.41 0.87 0.20 -0.55 8.25 8.35 1wi0A5 ILE 48 HA -0.19 -0.02 0.33 -0.75 4.18 3.54 1wi0A5 ILE 48 HB -0.17 0.07 0.10 -0.04 1.89 1.85 1wi0A5 ILE 48 HG12 -0.12 -0.03 -0.03 -0.04 1.49 1.27 1wi0A5 ILE 48 HG13 -0.24 0.05 0.04 -0.04 1.21 1.01 1wi0A5 ILE 48 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.66 1wi0A5 ILE 48 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.50 1wi0A5 GLY 49 H -0.18 0.45 -0.55 -0.55 8.43 7.60 1wi0A5 GLY 49 HA2 -0.08 0.05 0.23 -0.51 4.01 3.70 1wi0A5 GLY 49 HA3 -0.10 0.06 0.17 -0.51 4.01 3.64 1wi0A5 GLN 50 H -0.17 0.67 -0.42 -0.55 8.47 8.01 1wi0A5 GLN 50 HA -0.07 0.05 0.49 -0.75 4.36 4.07 1wi0A5 GLN 50 HB2 -0.15 0.04 0.06 -0.04 2.15 2.05 1wi0A5 GLN 50 HB3 -0.08 -0.08 0.04 -0.04 2.02 1.86 1wi0A5 GLN 50 HG2 -0.11 -0.06 -0.05 -0.04 2.40 2.14 1wi0A5 GLN 50 HG3 -0.18 0.10 0.17 -0.04 2.39 2.44 1wi0A5 GLN 50 HE21 -0.13 0.02 0.02 -0.04 6.97 6.84 1wi0A5 GLN 50 HE22 -0.06 -0.07 0.00 -0.04 7.69 7.52 1wi0A5 VAL 51 H -0.13 0.23 -0.17 -0.55 8.24 7.63 1wi0A5 VAL 51 HA -0.05 0.03 0.49 -0.75 4.13 3.85 1wi0A5 VAL 51 HB -0.09 0.05 0.12 -0.04 2.12 2.16 1wi0A5 VAL 51 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 1wi0A5 VAL 51 HG23 -0.11 -0.04 -0.13 -0.04 0.95 0.62 1wi0A5 LEU 52 H -0.07 0.93 -0.09 -0.55 8.37 8.60 1wi0A5 LEU 52 HA -0.02 0.16 0.89 -0.75 4.35 4.62 1wi0A5 LEU 52 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 1wi0A5 LEU 52 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 1wi0A5 LEU 52 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1wi0A5 LEU 52 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.60 1wi0A5 LEU 52 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1wi0A5 PRO 53 HA -0.03 0.22 0.54 -0.51 4.44 4.66 1wi0A5 PRO 53 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.14 1wi0A5 PRO 53 HB3 -0.03 0.07 0.10 -0.04 2.02 2.11 1wi0A5 PRO 53 HG2 -0.02 -0.05 0.00 -0.04 2.03 1.92 1wi0A5 PRO 53 HG3 -0.03 0.13 0.00 -0.04 2.03 2.10 1wi0A5 PRO 53 HD2 -0.02 0.02 0.08 -0.04 3.68 3.71 1wi0A5 PRO 53 HD3 -0.03 0.32 -0.85 -0.04 3.65 3.05 1wi0A5 GLU 54 H -0.01 0.17 -0.22 -0.55 8.60 7.99 1wi0A5 GLU 54 HA -0.01 0.18 0.79 -0.75 4.29 4.50 1wi0A5 GLU 54 HB2 -0.00 0.03 0.00 -0.04 2.09 2.08 1wi0A5 GLU 54 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.03 1wi0A5 GLU 54 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.11 1wi0A5 GLU 54 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1wi0A5 ALA 55 H -0.01 0.25 -0.75 -0.55 8.40 7.34 1wi0A5 ALA 55 HA 0.00 0.06 0.62 -0.75 4.34 4.27 1wi0A5 ALA 55 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1wi0A5 THR 56 H -0.00 0.06 -0.05 -0.55 8.28 7.74 1wi0A5 THR 56 HA -0.02 0.14 0.36 -0.75 4.39 4.12 1wi0A5 THR 56 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1wi0A5 THR 56 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18 1wi0A5 THR 57 H -0.02 0.25 0.17 -0.55 8.28 8.14 1wi0A5 THR 57 HA 0.03 -0.09 0.64 -0.75 4.39 4.22 1wi0A5 THR 57 HB -0.01 0.03 -0.11 -0.04 4.32 4.18 1wi0A5 THR 57 HG23 0.09 -0.09 -0.08 -0.04 1.22 1.10 1wi0A5 THR 58 H 0.07 -0.02 0.14 -0.55 8.28 7.93 1wi0A5 THR 58 HA -0.01 0.21 0.92 -0.75 4.39 4.76 1wi0A5 THR 58 HB 0.08 -0.03 -0.05 -0.04 4.32 4.28 1wi0A5 THR 58 HG23 0.13 -0.01 -0.03 -0.04 1.22 1.27 1wi0A5 ALA 59 H 0.13 -0.04 0.19 -0.55 8.40 8.14 1wi0A5 ALA 59 HA 0.39 0.26 0.88 -0.75 4.34 5.11 1wi0A5 ALA 59 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.48 1wi0A5 PHE 60 H -0.28 0.44 0.31 -0.55 8.34 8.26 1wi0A5 PHE 60 HA 0.14 0.11 0.91 -0.75 4.62 5.03 1wi0A5 PHE 60 HB2 0.16 0.03 -0.03 -0.04 3.15 3.27 1wi0A5 PHE 60 HB3 0.10 0.05 -0.20 -0.04 3.06 2.97 1wi0A5 PHE 60 HD2 0.13 0.04 -0.38 -0.04 7.28 7.03 1wi0A5 PHE 60 HE2 0.02 0.02 -0.11 -0.04 7.38 7.26 1wi0A5 PHE 60 HZ 0.34 -0.07 -0.09 -0.04 7.32 7.46 1wi0A5 GLU 61 H 0.35 0.50 0.40 -0.55 8.60 9.30 1wi0A5 GLU 61 HA 0.11 0.13 1.03 -0.75 4.29 4.80 1wi0A5 GLU 61 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 1wi0A5 GLU 61 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1wi0A5 GLU 61 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.34 1wi0A5 GLU 61 HG3 0.05 -0.11 -0.08 -0.04 2.34 2.16 1wi0A5 TYR 62 H -0.04 0.21 0.14 -0.55 8.29 8.05 1wi0A5 TYR 62 HA 0.33 0.33 0.87 -0.75 4.56 5.34 1wi0A5 TYR 62 HB2 0.21 0.18 -0.01 -0.04 3.06 3.40 1wi0A5 TYR 62 HB3 0.27 -0.05 -0.35 -0.04 2.98 2.82 1wi0A5 TYR 62 HD2 0.21 0.20 -0.34 -0.04 7.15 7.18 1wi0A5 TYR 62 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.58 1wi0A5 GLU 63 H 0.37 0.37 0.18 -0.55 8.60 8.97 1wi0A5 GLU 63 HA -0.01 -0.25 0.51 -0.75 4.29 3.78 1wi0A5 GLU 63 HB2 0.26 0.09 0.21 -0.04 2.09 2.61 1wi0A5 GLU 63 HB3 0.16 0.11 0.04 -0.04 1.99 2.27 1wi0A5 GLU 63 HG2 0.05 -0.00 0.01 -0.04 2.34 2.36 1wi0A5 GLU 63 HG3 0.07 -0.05 0.01 -0.04 2.34 2.33 1wi0A5 ASP 64 H -0.16 -0.25 0.27 -0.55 8.40 7.72 1wi0A5 ASP 64 HA -0.52 0.30 0.71 -0.75 4.63 4.36 1wi0A5 ASP 64 HB2 -0.34 -0.07 0.19 -0.04 2.71 2.46 1wi0A5 ASP 64 HB3 -0.40 0.12 0.10 -0.04 2.70 2.47 1wi0A5 GLU 65 H -0.49 0.18 0.14 -0.55 8.60 7.89 1wi0A5 GLU 65 HA 0.11 0.17 0.38 -0.75 4.29 4.19 1wi0A5 GLU 65 HB2 0.07 0.09 0.07 -0.04 2.09 2.28 1wi0A5 GLU 65 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 1wi0A5 GLU 65 HG2 -0.10 -0.18 0.08 -0.04 2.34 2.11 1wi0A5 GLU 65 HG3 -0.02 0.08 -0.22 -0.04 2.34 2.14 1wi0A5 ASP 66 H -0.10 -0.03 -0.30 -0.55 8.40 7.42 1wi0A5 ASP 66 HA -0.01 0.26 0.64 -0.75 4.63 4.77 1wi0A5 ASP 66 HB2 -0.06 -0.10 0.01 -0.04 2.71 2.52 1wi0A5 ASP 66 HB3 -0.05 0.04 0.01 -0.04 2.70 2.67 1wi0A5 GLY 67 H -0.03 0.59 -0.73 -0.55 8.43 7.71 1wi0A5 GLY 67 HA2 -0.00 -0.10 0.33 -0.51 4.01 3.73 1wi0A5 GLY 67 HA3 0.01 0.12 0.30 -0.51 4.01 3.92 1wi0A5 ASP 68 H -0.11 -0.19 -0.17 -0.55 8.40 7.39 1wi0A5 ASP 68 HA -0.07 0.33 0.91 -0.75 4.63 5.05 1wi0A5 ASP 68 HB2 -0.08 -0.02 -0.15 -0.04 2.71 2.41 1wi0A5 ASP 68 HB3 -0.12 -0.05 -0.15 -0.04 2.70 2.35 1wi0A5 ARG 69 H -0.12 -0.23 -0.04 -0.55 8.46 7.52 1wi0A5 ARG 69 HA -0.15 -0.08 0.03 -0.75 4.34 3.39 1wi0A5 ARG 69 HB2 -0.14 0.24 -0.05 -0.04 1.90 1.90 1wi0A5 ARG 69 HB3 -0.18 0.03 -0.05 -0.04 1.80 1.55 1wi0A5 ARG 69 HG2 -0.10 -0.10 -0.23 -0.04 1.67 1.19 1wi0A5 ARG 69 HG3 -0.19 0.08 -0.18 -0.04 1.67 1.34 1wi0A5 ARG 69 HD2 -0.57 0.04 -0.14 -0.04 3.22 2.51 1wi0A5 ARG 69 HD3 -0.06 -0.13 -0.15 -0.04 3.22 2.85 1wi0A5 ILE 70 H -0.54 0.58 0.15 -0.55 8.25 7.89 1wi0A5 ILE 70 HA -0.23 0.22 0.60 -0.75 4.18 4.01 1wi0A5 ILE 70 HB -0.96 -0.01 0.06 -0.04 1.89 0.95 1wi0A5 ILE 70 HG12 -1.12 0.26 0.13 -0.04 1.49 0.71 1wi0A5 ILE 70 HG13 -0.71 -0.01 0.01 -0.04 1.21 0.47 1wi0A5 ILE 70 HG23 -0.12 0.02 0.06 -0.04 0.93 0.84 1wi0A5 ILE 70 HD13 -0.27 -0.03 -0.21 -0.04 0.88 0.33 1wi0A5 THR 71 H -0.12 0.17 0.10 -0.55 8.28 7.88 1wi0A5 THR 71 HA -0.06 0.22 0.83 -0.75 4.39 4.63 1wi0A5 THR 71 HB -0.07 -0.03 0.10 -0.04 4.32 4.27 1wi0A5 THR 71 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 1wi0A5 VAL 72 H -0.21 0.89 0.28 -0.55 8.24 8.65 1wi0A5 VAL 72 HA -0.20 -0.03 0.78 -0.75 4.13 3.93 1wi0A5 VAL 72 HB -1.46 0.08 0.20 -0.04 2.12 0.91 1wi0A5 VAL 72 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 1wi0A5 VAL 72 HG23 0.15 0.02 -0.15 -0.04 0.95 0.92 1wi0A5 ARG 73 H -0.28 0.12 0.28 -0.55 8.46 8.02 1wi0A5 ARG 73 HA -0.15 0.27 0.98 -0.75 4.34 4.69 1wi0A5 ARG 73 HB2 -0.14 0.01 0.04 -0.04 1.90 1.77 1wi0A5 ARG 73 HB3 -0.10 0.02 0.10 -0.04 1.80 1.78 1wi0A5 ARG 73 HG2 0.01 0.02 -0.10 -0.04 1.67 1.55 1wi0A5 ARG 73 HG3 -0.07 -0.03 -0.41 -0.04 1.67 1.12 1wi0A5 ARG 73 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1wi0A5 ARG 73 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1wi0A5 SER 74 H -0.57 0.06 0.21 -0.55 8.46 7.61 1wi0A5 SER 74 HA -0.60 0.28 0.71 -0.75 4.49 4.12 1wi0A5 SER 74 HB2 -0.20 0.13 -0.18 -0.04 3.95 3.65 1wi0A5 SER 74 HB3 -0.17 -0.17 0.05 -0.04 3.93 3.59 1wi0A5 ASP 75 H -0.13 0.28 0.19 -0.55 8.40 8.20 1wi0A5 ASP 75 HA 0.06 0.02 0.42 -0.75 4.63 4.37 1wi0A5 ASP 75 HB2 0.02 0.04 0.22 -0.04 2.71 2.95 1wi0A5 ASP 75 HB3 0.02 0.12 -0.01 -0.04 2.70 2.79 1wi0A5 GLU 76 H -0.07 0.07 -0.25 -0.55 8.60 7.81 1wi0A5 GLU 76 HA -0.01 0.12 0.36 -0.75 4.29 4.01 1wi0A5 GLU 76 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1wi0A5 GLU 76 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.92 1wi0A5 GLU 76 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 1wi0A5 GLU 76 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1wi0A5 GLU 77 H -0.10 0.06 -0.08 -0.55 8.60 7.94 1wi0A5 GLU 77 HA 0.01 0.08 0.37 -0.75 4.29 4.00 1wi0A5 GLU 77 HB2 -0.17 -0.12 0.28 -0.04 2.09 2.04 1wi0A5 GLU 77 HB3 -0.02 0.03 0.02 -0.04 1.99 1.97 1wi0A5 GLU 77 HG2 -0.11 0.04 0.24 -0.04 2.34 2.47 1wi0A5 GLU 77 HG3 -0.03 0.06 0.09 -0.04 2.34 2.41 1wi0A5 MET 78 H -0.02 0.32 -0.33 -0.55 8.47 7.88 1wi0A5 MET 78 HA 0.15 0.01 0.33 -0.75 4.52 4.26 1wi0A5 MET 78 HB2 0.12 -0.03 0.22 -0.04 2.15 2.41 1wi0A5 MET 78 HB3 0.14 0.10 0.06 -0.04 2.03 2.28 1wi0A5 MET 78 HG2 0.56 -0.01 -0.05 -0.04 2.63 3.09 1wi0A5 MET 78 HG3 0.55 -0.14 -0.12 -0.04 2.56 2.80 1wi0A5 MET 78 HE3 0.17 0.04 -0.54 -0.04 2.10 1.73 1wi0A5 LYS 79 H 0.05 0.56 0.12 -0.55 8.42 8.60 1wi0A5 LYS 79 HA 0.05 0.05 0.38 -0.75 4.32 4.05 1wi0A5 LYS 79 HB2 0.04 0.08 0.18 -0.04 1.87 2.13 1wi0A5 LYS 79 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 1wi0A5 LYS 79 HG2 0.06 0.06 0.12 -0.04 1.46 1.65 1wi0A5 LYS 79 HG3 0.06 -0.01 0.13 -0.04 1.46 1.60 1wi0A5 LYS 79 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1wi0A5 LYS 79 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1wi0A5 LYS 79 HE2 0.05 -0.00 0.05 -0.04 2.99 3.05 1wi0A5 LYS 79 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.89 1wi0A5 ALA 80 H 0.04 0.42 -0.49 -0.55 8.40 7.83 1wi0A5 ALA 80 HA 0.06 0.02 0.44 -0.75 4.34 4.10 1wi0A5 ALA 80 HB3 0.07 0.04 0.11 -0.04 1.41 1.60 1wi0A5 MET 81 H 0.03 0.81 0.20 -0.55 8.47 8.96 1wi0A5 MET 81 HA -0.40 -0.05 0.38 -0.75 4.52 3.70 1wi0A5 MET 81 HB2 -0.28 -0.06 0.08 -0.04 2.15 1.85 1wi0A5 MET 81 HB3 -0.12 0.14 0.18 -0.04 2.03 2.19 1wi0A5 MET 81 HG2 -0.48 -0.01 -0.30 -0.04 2.63 1.79 1wi0A5 MET 81 HG3 -1.85 -0.03 -0.02 -0.04 2.56 0.63 1wi0A5 MET 81 HE3 0.07 -0.01 -0.13 -0.04 2.10 1.99 1wi0A5 LEU 82 H -0.10 0.62 -0.29 -0.55 8.37 8.05 1wi0A5 LEU 82 HA -0.54 -0.00 0.53 -0.75 4.35 3.58 1wi0A5 LEU 82 HB2 -0.04 0.10 0.08 -0.04 1.64 1.73 1wi0A5 LEU 82 HB3 -0.16 -0.04 -0.05 -0.04 1.64 1.34 1wi0A5 LEU 82 HG -0.19 -0.08 -0.11 -0.04 1.64 1.22 1wi0A5 LEU 82 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1wi0A5 LEU 82 HD23 -0.22 0.04 -0.04 -0.04 0.89 0.63 1wi0A5 SER 83 H -0.01 0.77 0.06 -0.55 8.46 8.73 1wi0A5 SER 83 HA 0.13 -0.02 0.39 -0.75 4.49 4.24 1wi0A5 SER 83 HB2 0.06 0.07 0.31 -0.04 3.95 4.36 1wi0A5 SER 83 HB3 0.08 -0.07 0.03 -0.04 3.93 3.93 1wi0A5 TYR 84 H 0.09 0.44 -0.47 -0.55 8.29 7.80 1wi0A5 TYR 84 HA 0.03 0.09 0.64 -0.75 4.56 4.57 1wi0A5 TYR 84 HB2 0.08 -0.06 0.06 -0.04 3.06 3.11 1wi0A5 TYR 84 HB3 -0.01 0.18 0.18 -0.04 2.98 3.29 1wi0A5 TYR 84 HD2 -0.04 0.05 0.03 -0.04 7.15 7.15 1wi0A5 TYR 84 HE2 0.21 0.13 -0.03 -0.04 6.85 7.12 1wi0A5 TYR 85 H -0.30 0.67 0.17 -0.55 8.29 8.28 1wi0A5 TYR 85 HA -1.00 0.03 0.39 -0.75 4.56 3.22 1wi0A5 TYR 85 HB2 -0.51 0.14 0.22 -0.04 3.06 2.87 1wi0A5 TYR 85 HB3 -0.77 0.03 0.21 -0.04 2.98 2.41 1wi0A5 TYR 85 HD2 -0.37 0.01 -0.02 -0.04 7.15 6.73 1wi0A5 TYR 85 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.66 1wi0A5 TYR 86 H -0.30 0.59 -0.31 -0.55 8.29 7.72 1wi0A5 TYR 86 HA -0.21 0.01 0.52 -0.75 4.56 4.12 1wi0A5 TYR 86 HB2 -0.02 0.13 0.03 -0.04 3.06 3.16 1wi0A5 TYR 86 HB3 -0.04 -0.04 -0.00 -0.04 2.98 2.86 1wi0A5 TYR 86 HD2 -0.00 -0.02 -0.12 -0.04 7.15 6.96 1wi0A5 TYR 86 HE2 0.08 -0.02 -0.14 -0.04 6.85 6.73 1wi0A5 SER 87 H 0.01 0.28 -0.26 -0.55 8.46 7.94 1wi0A5 SER 87 HA 0.03 0.01 0.46 -0.75 4.49 4.24 1wi0A5 SER 87 HB2 0.09 0.11 0.44 -0.04 3.95 4.56 1wi0A5 SER 87 HB3 0.08 -0.09 0.05 -0.04 3.93 3.93 1wi0A5 THR 88 H -0.18 0.56 -0.25 -0.55 8.28 7.86 1wi0A5 THR 88 HA -0.01 0.13 0.78 -0.75 4.39 4.53 1wi0A5 THR 88 HB -0.09 -0.01 -0.04 -0.04 4.32 4.14 1wi0A5 THR 88 HG23 -0.25 0.03 -0.11 -0.04 1.22 0.85 1wi0A5 VAL 89 H -0.29 0.70 0.12 -0.55 8.24 8.22 1wi0A5 VAL 89 HA -0.24 0.01 0.51 -0.75 4.13 3.66 1wi0A5 VAL 89 HB -0.30 0.01 0.34 -0.04 2.12 2.13 1wi0A5 VAL 89 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 1wi0A5 VAL 89 HG23 -1.12 -0.05 0.08 -0.04 0.95 -0.18 1wi0A5 MET 90 H -0.08 0.67 -0.01 -0.55 8.47 8.50 1wi0A5 MET 90 HA -0.06 0.00 0.33 -0.75 4.52 4.04 1wi0A5 MET 90 HB2 -0.03 -0.06 0.09 -0.04 2.15 2.10 1wi0A5 MET 90 HB3 -0.03 0.23 0.17 -0.04 2.03 2.37 1wi0A5 MET 90 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 1wi0A5 MET 90 HG3 -0.02 0.02 -0.22 -0.04 2.56 2.29 1wi0A5 MET 90 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 1wi0A5 GLU 91 H -0.05 0.17 -0.95 -0.55 8.60 7.23 1wi0A5 GLU 91 HA -0.02 0.05 0.48 -0.75 4.29 4.06 1wi0A5 GLU 91 HB2 -0.02 0.22 0.17 -0.04 2.09 2.42 1wi0A5 GLU 91 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1wi0A5 GLU 91 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1wi0A5 GLU 91 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 1wi0A5 GLN 92 H -0.06 0.44 0.04 -0.55 8.47 8.35 1wi0A5 GLN 92 HA -0.02 -0.04 0.37 -0.75 4.36 3.92 1wi0A5 GLN 92 HB2 -0.08 0.09 0.18 -0.04 2.15 2.30 1wi0A5 GLN 92 HB3 -0.04 0.14 -0.17 -0.04 2.02 1.90 1wi0A5 GLN 92 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.31 1wi0A5 GLN 92 HG3 -0.06 0.00 0.05 -0.04 2.39 2.34 1wi0A5 GLN 92 HE21 -0.05 -0.20 0.12 -0.04 6.97 6.79 1wi0A5 GLN 92 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 1wi0A5 GLN 93 H -0.05 0.31 -0.46 -0.55 8.47 7.73 1wi0A5 GLN 93 HA -0.03 0.13 0.38 -0.75 4.36 4.09 1wi0A5 GLN 93 HB2 -0.04 0.15 0.07 -0.04 2.15 2.30 1wi0A5 GLN 93 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 1wi0A5 GLN 93 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 1wi0A5 GLN 93 HG3 -0.06 0.02 -0.11 -0.04 2.39 2.21 1wi0A5 GLN 93 HE21 -0.07 -0.03 -0.09 -0.04 6.97 6.75 1wi0A5 GLN 93 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.52 1wi0A5 VAL 94 H -0.02 0.30 -0.17 -0.55 8.24 7.80 1wi0A5 VAL 94 HA -0.01 0.05 0.49 -0.75 4.13 3.90 1wi0A5 VAL 94 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1wi0A5 VAL 94 HG13 -0.02 -0.02 0.06 -0.04 0.97 0.95 1wi0A5 VAL 94 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 1wi0A5 ASN 95 H -0.02 0.40 -0.31 -0.55 8.53 8.06 1wi0A5 ASN 95 HA -0.01 -0.02 0.43 -0.75 4.76 4.42 1wi0A5 ASN 95 HB2 -0.01 0.08 0.21 -0.04 2.88 3.12 1wi0A5 ASN 95 HB3 -0.00 -0.12 0.02 -0.04 2.79 2.64 1wi0A5 ASN 95 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.99 1wi0A5 ASN 95 HD22 -0.00 -0.08 -0.04 -0.04 7.74 7.58 1wi0A5 GLY 96 H -0.01 0.67 -0.04 -0.55 8.43 8.51 1wi0A5 GLY 96 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1wi0A5 GLY 96 HA3 -0.01 -0.00 0.56 -0.51 4.01 4.06 1wi0A5 GLN 97 H -0.01 0.02 0.04 -0.55 8.47 7.98 1wi0A5 GLN 97 HA -0.00 -0.02 0.35 -0.75 4.36 3.92 1wi0A5 GLN 97 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1wi0A5 GLN 97 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.06 1wi0A5 GLN 97 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.37 1wi0A5 GLN 97 HG3 -0.01 0.11 -0.08 -0.04 2.39 2.37 1wi0A5 GLN 97 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1wi0A5 GLN 97 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1wi0A5 LEU 98 H -0.00 -0.00 0.16 -0.55 8.37 7.98 1wi0A5 LEU 98 HA -0.02 0.14 0.50 -0.75 4.35 4.23 1wi0A5 LEU 98 HB2 -0.00 -0.06 0.13 -0.04 1.64 1.66 1wi0A5 LEU 98 HB3 -0.01 0.09 0.08 -0.04 1.64 1.77 1wi0A5 LEU 98 HG -0.01 0.03 0.04 -0.04 1.64 1.67 1wi0A5 LEU 98 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1wi0A5 LEU 98 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 1wi0A5 ILE 99 H -0.02 0.07 0.14 -0.55 8.25 7.89 1wi0A5 ILE 99 HA -0.06 0.09 0.54 -0.75 4.18 4.00 1wi0A5 ILE 99 HB -0.04 -0.02 0.07 -0.04 1.89 1.87 1wi0A5 ILE 99 HG12 -0.04 0.01 0.01 -0.04 1.49 1.42 1wi0A5 ILE 99 HG13 -0.06 -0.03 -0.02 -0.04 1.21 1.06 1wi0A5 ILE 99 HG23 -0.13 -0.05 0.03 -0.04 0.93 0.74 1wi0A5 ILE 99 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 1wi0A5 GLU 100 H -0.05 0.10 0.18 -0.55 8.60 8.28 1wi0A5 GLU 100 HA 0.03 0.23 0.88 -0.75 4.29 4.68 1wi0A5 GLU 100 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1wi0A5 GLU 100 HB3 0.07 0.07 0.08 -0.04 1.99 2.16 1wi0A5 GLU 100 HG2 0.01 0.06 -0.20 -0.04 2.34 2.16 1wi0A5 GLU 100 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1wi0A5 PRO 101 HA 0.15 0.10 0.61 -0.51 4.44 4.79 1wi0A5 PRO 101 HB2 0.01 -0.05 -0.17 -0.04 2.28 2.03 1wi0A5 PRO 101 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1wi0A5 PRO 101 HG2 0.02 0.01 0.02 -0.04 2.03 2.05 1wi0A5 PRO 101 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1wi0A5 PRO 101 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 1wi0A5 PRO 101 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 1wi0A5 LEU 102 H -0.18 0.53 0.34 -0.55 8.37 8.52 1wi0A5 LEU 102 HA -0.07 0.07 0.44 -0.75 4.35 4.04 1wi0A5 LEU 102 HB2 -1.71 0.00 0.12 -0.04 1.64 0.01 1wi0A5 LEU 102 HB3 -0.49 -0.08 0.17 -0.04 1.64 1.20 1wi0A5 LEU 102 HG -0.21 -0.01 -0.14 -0.04 1.64 1.23 1wi0A5 LEU 102 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 1wi0A5 LEU 102 HD23 -0.52 -0.01 -0.11 -0.04 0.89 0.21 1wi0A5 GLN 103 H 0.10 0.35 0.46 -0.55 8.47 8.83 1wi0A5 GLN 103 HA -0.07 0.16 0.55 -0.75 4.36 4.24 1wi0A5 GLN 103 HB2 0.05 0.07 0.19 -0.04 2.15 2.42 1wi0A5 GLN 103 HB3 0.14 -0.12 0.24 -0.04 2.02 2.25 1wi0A5 GLN 103 HG2 -0.28 -0.02 -0.16 -0.04 2.40 1.90 1wi0A5 GLN 103 HG3 -0.20 0.08 0.05 -0.04 2.39 2.28 1wi0A5 GLN 103 HE21 0.03 0.04 -0.04 -0.04 6.97 6.96 1wi0A5 GLN 103 HE22 0.22 -0.02 -0.02 -0.04 7.69 7.83 1wi0A5 ILE 104 H -0.17 0.78 0.46 -0.55 8.25 8.76 1wi0A5 ILE 104 HA 0.29 0.25 1.11 -0.75 4.18 5.08 1wi0A5 ILE 104 HB 0.29 -0.08 0.04 -0.04 1.89 2.10 1wi0A5 ILE 104 HG12 -0.05 0.09 -0.21 -0.04 1.49 1.28 1wi0A5 ILE 104 HG13 -0.05 -0.05 -0.27 -0.04 1.21 0.80 1wi0A5 ILE 104 HG23 0.17 -0.01 -0.39 -0.04 0.93 0.67 1wi0A5 ILE 104 HD13 -0.17 -0.03 -0.18 -0.04 0.88 0.46 1wi0A5 PHE 105 H 0.46 0.37 0.34 -0.55 8.34 8.96 1wi0A5 PHE 105 HA 0.08 0.20 0.95 -0.75 4.62 5.09 1wi0A5 PHE 105 HB2 0.09 -0.16 0.11 -0.04 3.15 3.15 1wi0A5 PHE 105 HB3 0.07 0.14 -0.01 -0.04 3.06 3.21 1wi0A5 PHE 105 HD2 0.08 0.11 -0.14 -0.04 7.28 7.30 1wi0A5 PHE 105 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.25 1wi0A5 PHE 105 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 1wi0A5 PRO 106 HA 0.18 0.04 0.66 -0.51 4.44 4.80 1wi0A5 PRO 106 HB2 0.06 0.15 0.07 -0.04 2.28 2.51 1wi0A5 PRO 106 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 1wi0A5 PRO 106 HG2 0.05 0.13 0.09 -0.04 2.03 2.26 1wi0A5 PRO 106 HG3 0.02 0.00 -0.02 -0.04 2.03 1.99 1wi0A5 PRO 106 HD2 0.13 0.23 0.20 -0.04 3.68 4.20 1wi0A5 PRO 106 HD3 0.03 -0.00 0.16 -0.04 3.65 3.80 1wi0A5 ARG 107 H 0.19 0.24 0.40 -0.55 8.46 8.73 1wi0A5 ARG 107 HA 0.09 0.02 0.29 -0.75 4.34 3.99 1wi0A5 ARG 107 HB2 0.12 -0.00 -0.11 -0.04 1.90 1.87 1wi0A5 ARG 107 HB3 0.07 0.02 -0.09 -0.04 1.80 1.76 1wi0A5 ARG 107 HG2 0.04 0.08 0.00 -0.04 1.67 1.75 1wi0A5 ARG 107 HG3 0.06 -0.06 -0.07 -0.04 1.67 1.56 1wi0A5 ARG 107 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 1wi0A5 ARG 107 HD3 0.04 -0.10 -0.14 -0.04 3.22 2.98 1wi0A5 SER 108 H 0.08 -0.14 -0.07 -0.55 8.46 7.79 1wi0A5 SER 108 HA 0.04 0.04 0.48 -0.75 4.49 4.31 1wi0A5 SER 108 HB2 0.04 0.06 0.29 -0.04 3.95 4.30 1wi0A5 SER 108 HB3 0.03 0.03 0.05 -0.04 3.93 3.99 1wi0A5 GLY 109 H 0.03 0.34 0.04 -0.55 8.43 8.29 1wi0A5 GLY 109 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1wi0A5 GLY 109 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 1wi0A5 PRO 110 HA 0.01 0.14 0.57 -0.51 4.44 4.65 1wi0A5 PRO 110 HB2 0.01 0.08 0.04 -0.04 2.28 2.37 1wi0A5 PRO 110 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1wi0A5 PRO 110 HG2 0.01 -0.04 0.11 -0.04 2.03 2.08 1wi0A5 PRO 110 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1wi0A5 PRO 110 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 1wi0A5 PRO 110 HD3 0.01 0.17 0.18 -0.04 3.65 3.98 1wi0A5 SER 111 H 0.02 0.04 0.03 -0.55 8.46 8.00 1wi0A5 SER 111 HA 0.02 -0.02 0.31 -0.75 4.49 4.06 1wi0A5 SER 111 HB2 0.04 -0.08 -0.38 -0.04 3.95 3.49 1wi0A5 SER 111 HB3 0.03 0.26 0.02 -0.04 3.93 4.19 1wi0A5 SER 112 H 0.02 0.15 0.03 -0.55 8.46 8.12 1wi0A5 SER 112 HA 0.02 0.08 0.41 -0.75 4.49 4.25 1wi0A5 SER 112 HB2 0.01 -0.08 -0.34 -0.04 3.95 3.51 1wi0A5 SER 112 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.79 1wi0A5 GLY 113 H 0.02 0.20 0.03 -0.55 8.43 8.13 1wi0A5 GLY 113 HA2 0.02 0.06 0.20 -0.51 4.01 3.78 1wi0A5 GLY 113 HA3 0.01 0.15 0.31 -0.51 4.01 3.97