============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 31 1.000 4.553 4.940 12.491 -99.200 -91.000 PHE 49 1.000 6.488 -3.140 4.301 -99.200 -91.000 TYR 52 0.840 2.482 -5.884 0.881 -99.200 -91.000 HIS 61 0.900 12.649 7.315 9.521 -99.200 -91.000 TYR 64 0.840 10.637 6.189 13.521 -99.200 -91.000 PHE 66 1.000 7.505 7.269 8.751 -99.200 -91.000 TYR 69 0.840 3.519 0.871 -0.855 -99.200 -91.000 HIS 74 0.900 0.415 -0.228 -6.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf1A20 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.66 1wf1A20 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1wf1A20 SER 2 H 0.00 0.26 0.18 -0.55 8.46 8.36 1wf1A20 SER 2 HA 0.00 0.09 0.45 -0.75 4.49 4.27 1wf1A20 SER 2 HB2 0.00 -0.04 -0.23 -0.04 3.95 3.64 1wf1A20 SER 2 HB3 0.00 -0.06 0.00 -0.04 3.93 3.83 1wf1A20 SER 3 H 0.00 0.33 0.21 -0.55 8.46 8.46 1wf1A20 SER 3 HA 0.00 0.04 0.50 -0.75 4.49 4.28 1wf1A20 SER 3 HB2 0.00 0.14 -0.06 -0.04 3.95 3.99 1wf1A20 SER 3 HB3 0.00 0.00 -0.08 -0.04 3.93 3.81 1wf1A20 GLY 4 H 0.00 0.07 0.05 -0.55 8.43 8.01 1wf1A20 GLY 4 HA2 0.00 0.23 0.84 -0.51 4.01 4.57 1wf1A20 GLY 4 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 1wf1A20 SER 5 H 0.00 0.17 0.06 -0.55 8.46 8.14 1wf1A20 SER 5 HA 0.00 0.02 0.42 -0.75 4.49 4.17 1wf1A20 SER 5 HB2 0.00 0.22 0.20 -0.04 3.95 4.33 1wf1A20 SER 5 HB3 0.00 -0.05 -0.19 -0.04 3.93 3.64 1wf1A20 SER 6 H 0.00 0.19 0.16 -0.55 8.46 8.26 1wf1A20 SER 6 HA 0.00 0.20 0.97 -0.75 4.49 4.91 1wf1A20 SER 6 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1wf1A20 SER 6 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1wf1A20 GLY 7 H 0.00 0.19 0.08 -0.55 8.43 8.15 1wf1A20 GLY 7 HA2 0.00 0.20 0.82 -0.51 4.01 4.52 1wf1A20 GLY 7 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1wf1A20 MET 8 H 0.00 0.29 -0.06 -0.55 8.47 8.15 1wf1A20 MET 8 HA 0.00 0.22 1.01 -0.75 4.52 5.00 1wf1A20 MET 8 HB2 0.00 -0.06 -0.05 -0.04 2.15 2.00 1wf1A20 MET 8 HB3 0.00 0.01 -0.09 -0.04 2.03 1.91 1wf1A20 MET 8 HG2 0.00 0.05 0.06 -0.04 2.63 2.70 1wf1A20 MET 8 HG3 0.00 -0.02 -0.08 -0.04 2.56 2.42 1wf1A20 MET 8 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1wf1A20 SER 9 H 0.00 0.31 0.18 -0.55 8.46 8.41 1wf1A20 SER 9 HA 0.00 0.08 0.67 -0.75 4.49 4.49 1wf1A20 SER 9 HB2 0.00 -0.04 -0.31 -0.04 3.95 3.56 1wf1A20 SER 9 HB3 0.00 0.11 -0.06 -0.04 3.93 3.94 1wf1A20 LEU 10 H 0.00 0.08 0.13 -0.55 8.37 8.04 1wf1A20 LEU 10 HA 0.00 0.12 0.51 -0.75 4.35 4.23 1wf1A20 LEU 10 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1wf1A20 LEU 10 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 1wf1A20 LEU 10 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1wf1A20 LEU 10 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1wf1A20 LEU 10 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1wf1A20 LYS 11 H 0.00 0.26 0.15 -0.55 8.42 8.27 1wf1A20 LYS 11 HA 0.00 0.04 0.57 -0.75 4.32 4.18 1wf1A20 LYS 11 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1wf1A20 LYS 11 HB3 0.00 0.14 -0.23 -0.04 1.79 1.66 1wf1A20 LYS 11 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.35 1wf1A20 LYS 11 HG3 0.00 0.10 -0.11 -0.04 1.46 1.41 1wf1A20 LYS 11 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1wf1A20 LYS 11 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1wf1A20 LYS 11 HE2 0.00 0.16 -0.04 -0.04 2.99 3.07 1wf1A20 LYS 11 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 1wf1A20 LEU 12 H 0.00 0.10 0.12 -0.55 8.37 8.04 1wf1A20 LEU 12 HA -0.00 0.03 0.37 -0.75 4.35 3.99 1wf1A20 LEU 12 HB2 0.00 -0.01 0.15 -0.04 1.64 1.74 1wf1A20 LEU 12 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1wf1A20 LEU 12 HG -0.00 0.02 0.07 -0.04 1.64 1.69 1wf1A20 LEU 12 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1wf1A20 LEU 12 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.69 1wf1A20 GLN 13 H -0.00 0.19 0.12 -0.55 8.47 8.24 1wf1A20 GLN 13 HA -0.00 0.12 0.91 -0.75 4.36 4.63 1wf1A20 GLN 13 HB2 -0.00 0.13 -0.04 -0.04 2.15 2.20 1wf1A20 GLN 13 HB3 -0.00 -0.03 0.20 -0.04 2.02 2.15 1wf1A20 GLN 13 HG2 -0.00 -0.01 -0.14 -0.04 2.40 2.21 1wf1A20 GLN 13 HG3 -0.00 0.00 0.03 -0.04 2.39 2.38 1wf1A20 GLN 13 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1wf1A20 GLN 13 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1wf1A20 ALA 14 H -0.00 0.10 -0.01 -0.55 8.40 7.94 1wf1A20 ALA 14 HA -0.00 -0.00 0.34 -0.75 4.34 3.92 1wf1A20 ALA 14 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.35 1wf1A20 SER 15 H -0.00 0.10 0.10 -0.55 8.46 8.12 1wf1A20 SER 15 HA -0.00 0.04 0.42 -0.75 4.49 4.19 1wf1A20 SER 15 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1wf1A20 SER 15 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1wf1A20 ASN 16 H -0.00 0.21 0.23 -0.55 8.53 8.43 1wf1A20 ASN 16 HA -0.00 0.17 0.99 -0.75 4.76 5.16 1wf1A20 ASN 16 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 1wf1A20 ASN 16 HB3 -0.00 -0.04 -0.09 -0.04 2.79 2.61 1wf1A20 ASN 16 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 1wf1A20 ASN 16 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 1wf1A20 VAL 17 H -0.00 0.18 0.03 -0.55 8.24 7.90 1wf1A20 VAL 17 HA -0.00 0.13 0.51 -0.75 4.13 4.00 1wf1A20 VAL 17 HB -0.00 -0.01 0.17 -0.04 2.12 2.23 1wf1A20 VAL 17 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1wf1A20 VAL 17 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1wf1A20 THR 18 H -0.00 0.41 0.24 -0.55 8.28 8.39 1wf1A20 THR 18 HA -0.00 0.08 0.90 -0.75 4.39 4.61 1wf1A20 THR 18 HB -0.00 -0.03 -0.00 -0.04 4.32 4.24 1wf1A20 THR 18 HG23 -0.00 0.00 -0.34 -0.04 1.22 0.84 1wf1A20 ASN 19 H -0.00 0.08 0.04 -0.55 8.53 8.11 1wf1A20 ASN 19 HA -0.00 -0.08 0.37 -0.75 4.76 4.29 1wf1A20 ASN 19 HB2 -0.00 0.03 -0.44 -0.04 2.88 2.43 1wf1A20 ASN 19 HB3 -0.00 0.16 -0.03 -0.04 2.79 2.87 1wf1A20 ASN 19 HD21 -0.00 0.13 -0.01 -0.04 7.03 7.11 1wf1A20 ASN 19 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.66 1wf1A20 LYS 20 H -0.01 0.05 0.04 -0.55 8.42 7.95 1wf1A20 LYS 20 HA -0.01 0.11 0.30 -0.75 4.32 3.97 1wf1A20 LYS 20 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1wf1A20 LYS 20 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.80 1wf1A20 LYS 20 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.19 1wf1A20 LYS 20 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1wf1A20 LYS 20 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1wf1A20 LYS 20 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1wf1A20 LYS 20 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wf1A20 LYS 20 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wf1A20 ASN 21 H -0.01 0.01 -0.02 -0.55 8.53 7.97 1wf1A20 ASN 21 HA -0.01 0.01 0.29 -0.75 4.76 4.30 1wf1A20 ASN 21 HB2 -0.01 -0.06 0.11 -0.04 2.88 2.89 1wf1A20 ASN 21 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 1wf1A20 ASN 21 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 1wf1A20 ASN 21 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1wf1A20 ASP 22 H -0.01 0.13 0.22 -0.55 8.40 8.20 1wf1A20 ASP 22 HA -0.00 0.26 0.94 -0.75 4.63 5.06 1wf1A20 ASP 22 HB2 -0.01 -0.12 0.08 -0.04 2.71 2.62 1wf1A20 ASP 22 HB3 -0.01 0.16 0.10 -0.04 2.70 2.92 1wf1A20 PRO 23 HA 0.00 0.10 0.45 -0.51 4.44 4.48 1wf1A20 PRO 23 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1wf1A20 PRO 23 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1wf1A20 PRO 23 HG2 0.00 0.02 0.01 -0.04 2.03 2.03 1wf1A20 PRO 23 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1wf1A20 PRO 23 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1wf1A20 PRO 23 HD3 -0.00 0.49 0.11 -0.04 3.65 4.20 1wf1A20 LYS 24 H 0.00 0.12 -0.57 -0.55 8.42 7.41 1wf1A20 LYS 24 HA 0.01 0.04 0.42 -0.75 4.32 4.04 1wf1A20 LYS 24 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 1wf1A20 LYS 24 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 1wf1A20 LYS 24 HG2 0.00 -0.05 0.00 -0.04 1.46 1.38 1wf1A20 LYS 24 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1wf1A20 LYS 24 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1wf1A20 LYS 24 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1wf1A20 LYS 24 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1wf1A20 LYS 24 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1wf1A20 SER 25 H 0.02 0.37 0.36 -0.55 8.46 8.66 1wf1A20 SER 25 HA 0.03 0.05 0.30 -0.75 4.49 4.11 1wf1A20 SER 25 HB2 0.00 0.02 -0.51 -0.04 3.95 3.42 1wf1A20 SER 25 HB3 0.02 -0.05 -0.13 -0.04 3.93 3.72 1wf1A20 ILE 26 H 0.02 0.31 0.00 -0.55 8.25 8.03 1wf1A20 ILE 26 HA 0.04 0.06 0.31 -0.75 4.18 3.85 1wf1A20 ILE 26 HB 0.02 0.02 0.12 -0.04 1.89 2.01 1wf1A20 ILE 26 HG12 0.01 -0.00 0.02 -0.04 1.49 1.47 1wf1A20 ILE 26 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.14 1wf1A20 ILE 26 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 1wf1A20 ILE 26 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1wf1A20 ASN 27 H 0.03 0.01 -0.28 -0.55 8.53 7.74 1wf1A20 ASN 27 HA 0.02 0.02 0.31 -0.75 4.76 4.36 1wf1A20 ASN 27 HB2 0.03 0.03 -0.01 -0.04 2.88 2.89 1wf1A20 ASN 27 HB3 0.02 -0.00 -0.04 -0.04 2.79 2.73 1wf1A20 ASN 27 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1wf1A20 ASN 27 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1wf1A20 SER 28 H 0.07 0.31 -0.44 -0.55 8.46 7.86 1wf1A20 SER 28 HA 0.09 0.15 0.66 -0.75 4.49 4.63 1wf1A20 SER 28 HB2 0.07 -0.06 -0.77 -0.04 3.95 3.14 1wf1A20 SER 28 HB3 0.15 0.05 -0.27 -0.04 3.93 3.82 1wf1A20 ARG 29 H 0.12 0.30 0.20 -0.55 8.46 8.53 1wf1A20 ARG 29 HA 0.18 0.21 1.07 -0.75 4.34 5.05 1wf1A20 ARG 29 HB2 0.11 0.21 -0.18 -0.04 1.90 2.00 1wf1A20 ARG 29 HB3 0.14 -0.07 -0.00 -0.04 1.80 1.82 1wf1A20 ARG 29 HG2 0.28 0.01 -0.02 -0.04 1.67 1.90 1wf1A20 ARG 29 HG3 0.16 0.02 -0.01 -0.04 1.67 1.80 1wf1A20 ARG 29 HD2 0.11 -0.02 -0.17 -0.04 3.22 3.11 1wf1A20 ARG 29 HD3 0.30 -0.03 -0.12 -0.04 3.22 3.33 1wf1A20 VAL 30 H 0.20 0.51 0.37 -0.55 8.24 8.77 1wf1A20 VAL 30 HA 0.16 0.22 0.99 -0.75 4.13 4.74 1wf1A20 VAL 30 HB 0.24 0.00 0.07 -0.04 2.12 2.39 1wf1A20 VAL 30 HG13 0.19 0.01 -0.23 -0.04 0.97 0.90 1wf1A20 VAL 30 HG23 0.24 0.01 -0.31 -0.04 0.95 0.86 1wf1A20 PHE 31 H 0.17 0.61 0.26 -0.55 8.34 8.83 1wf1A20 PHE 31 HA -0.49 0.16 1.07 -0.75 4.62 4.61 1wf1A20 PHE 31 HB2 -0.08 -0.05 -0.04 -0.04 3.15 2.93 1wf1A20 PHE 31 HB3 -0.08 0.06 0.15 -0.04 3.06 3.15 1wf1A20 PHE 31 HD2 -0.53 -0.02 -0.04 -0.04 7.28 6.65 1wf1A20 PHE 31 HE2 -0.28 -0.01 -0.08 -0.04 7.38 6.96 1wf1A20 PHE 31 HZ -0.23 -0.01 -0.07 -0.04 7.32 6.97 1wf1A20 ILE 32 H -0.50 0.80 0.39 -0.55 8.25 8.39 1wf1A20 ILE 32 HA -0.19 0.11 0.71 -0.75 4.18 4.05 1wf1A20 ILE 32 HB -0.25 -0.03 0.19 -0.04 1.89 1.75 1wf1A20 ILE 32 HG12 0.08 0.02 -0.12 -0.04 1.49 1.43 1wf1A20 ILE 32 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 1wf1A20 ILE 32 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 1wf1A20 ILE 32 HD13 -0.41 0.01 -0.33 -0.04 0.88 0.10 1wf1A20 GLY 33 H -0.27 0.73 0.27 -0.55 8.43 8.62 1wf1A20 GLY 33 HA2 -0.35 0.12 0.93 -0.51 4.01 4.20 1wf1A20 GLY 33 HA3 -0.24 0.07 0.42 -0.51 4.01 3.75 1wf1A20 ASN 34 H -0.00 0.19 0.22 -0.55 8.53 8.39 1wf1A20 ASN 34 HA 0.02 0.05 0.34 -0.75 4.76 4.41 1wf1A20 ASN 34 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 1wf1A20 ASN 34 HB3 0.00 0.05 0.09 -0.04 2.79 2.89 1wf1A20 ASN 34 HD21 0.01 0.34 -0.04 -0.04 7.03 7.30 1wf1A20 ASN 34 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 1wf1A20 LEU 35 H -0.01 0.40 -0.41 -0.55 8.37 7.81 1wf1A20 LEU 35 HA -0.01 0.17 0.92 -0.75 4.35 4.68 1wf1A20 LEU 35 HB2 -0.05 0.20 -0.31 -0.04 1.64 1.44 1wf1A20 LEU 35 HB3 -0.05 -0.01 -0.18 -0.04 1.64 1.35 1wf1A20 LEU 35 HG -0.02 -0.33 -0.15 -0.04 1.64 1.10 1wf1A20 LEU 35 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 1wf1A20 LEU 35 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.67 1wf1A20 ASN 36 H 0.00 0.28 0.07 -0.55 8.53 8.34 1wf1A20 ASN 36 HA 0.00 0.13 0.25 -0.75 4.76 4.39 1wf1A20 ASN 36 HB2 0.00 0.11 0.15 -0.04 2.88 3.10 1wf1A20 ASN 36 HB3 -0.00 -0.34 0.01 -0.04 2.79 2.42 1wf1A20 ASN 36 HD21 0.00 -0.12 0.02 -0.04 7.03 6.89 1wf1A20 ASN 36 HD22 0.00 0.09 0.02 -0.04 7.74 7.80 1wf1A20 THR 37 H -0.02 -0.03 -0.74 -0.55 8.28 6.94 1wf1A20 THR 37 HA -0.04 0.06 0.20 -0.75 4.39 3.85 1wf1A20 THR 37 HB -0.08 0.04 0.18 -0.04 4.32 4.42 1wf1A20 THR 37 HG23 -0.08 -0.07 -0.04 -0.04 1.22 0.99 1wf1A20 ALA 38 H -0.01 -0.29 -0.78 -0.55 8.40 6.76 1wf1A20 ALA 38 HA -0.02 0.25 0.86 -0.75 4.34 4.68 1wf1A20 ALA 38 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 1wf1A20 LEU 39 H -0.01 -0.22 0.02 -0.55 8.37 7.62 1wf1A20 LEU 39 HA -0.01 0.29 0.86 -0.75 4.35 4.73 1wf1A20 LEU 39 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 1wf1A20 LEU 39 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 1wf1A20 LEU 39 HG -0.00 -0.10 -0.07 -0.04 1.64 1.43 1wf1A20 LEU 39 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1wf1A20 LEU 39 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.63 1wf1A20 VAL 40 H -0.01 -0.16 0.01 -0.55 8.24 7.54 1wf1A20 VAL 40 HA 0.00 0.05 0.48 -0.75 4.13 3.91 1wf1A20 VAL 40 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1wf1A20 VAL 40 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 1wf1A20 VAL 40 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91 1wf1A20 LYS 41 H -0.01 0.04 0.18 -0.55 8.42 8.08 1wf1A20 LYS 41 HA -0.03 0.34 0.72 -0.75 4.32 4.59 1wf1A20 LYS 41 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 1wf1A20 LYS 41 HB3 -0.02 -0.15 0.18 -0.04 1.79 1.76 1wf1A20 LYS 41 HG2 -0.02 0.19 -0.31 -0.04 1.46 1.28 1wf1A20 LYS 41 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 1wf1A20 LYS 41 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1wf1A20 LYS 41 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.59 1wf1A20 LYS 41 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1wf1A20 LYS 41 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1wf1A20 LYS 42 H -0.04 0.21 0.15 -0.55 8.42 8.19 1wf1A20 LYS 42 HA -0.05 0.18 0.51 -0.75 4.32 4.20 1wf1A20 LYS 42 HB2 -0.06 0.04 0.07 -0.04 1.87 1.88 1wf1A20 LYS 42 HB3 -0.04 0.02 0.10 -0.04 1.79 1.82 1wf1A20 LYS 42 HG2 -0.05 -0.05 -0.11 -0.04 1.46 1.22 1wf1A20 LYS 42 HG3 -0.06 -0.03 -0.25 -0.04 1.46 1.08 1wf1A20 LYS 42 HD2 -0.05 0.10 0.07 -0.04 1.69 1.77 1wf1A20 LYS 42 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 1wf1A20 LYS 42 HE2 -0.04 -0.11 -0.05 -0.04 2.99 2.76 1wf1A20 LYS 42 HE3 -0.04 0.20 0.13 -0.04 2.99 3.25 1wf1A20 SER 43 H -0.02 0.08 0.03 -0.55 8.46 8.01 1wf1A20 SER 43 HA -0.01 0.16 0.40 -0.75 4.49 4.28 1wf1A20 SER 43 HB2 -0.00 0.08 -0.00 -0.04 3.95 3.99 1wf1A20 SER 43 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 1wf1A20 ASP 44 H -0.00 -0.02 -0.37 -0.55 8.40 7.46 1wf1A20 ASP 44 HA 0.02 0.16 0.40 -0.75 4.63 4.45 1wf1A20 ASP 44 HB2 0.01 -0.15 0.12 -0.04 2.71 2.65 1wf1A20 ASP 44 HB3 0.03 0.10 -0.05 -0.04 2.70 2.73 1wf1A20 VAL 45 H 0.01 0.40 -0.09 -0.55 8.24 8.01 1wf1A20 VAL 45 HA 0.14 0.04 0.28 -0.75 4.13 3.83 1wf1A20 VAL 45 HB -0.01 0.05 0.08 -0.04 2.12 2.19 1wf1A20 VAL 45 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.73 1wf1A20 VAL 45 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.72 1wf1A20 GLU 46 H 0.01 0.22 -0.99 -0.55 8.60 7.29 1wf1A20 GLU 46 HA 0.01 0.01 0.41 -0.75 4.29 3.97 1wf1A20 GLU 46 HB2 0.00 0.11 0.19 -0.04 2.09 2.36 1wf1A20 GLU 46 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 1wf1A20 GLU 46 HG2 -0.05 -0.07 0.02 -0.04 2.34 2.19 1wf1A20 GLU 46 HG3 -0.03 -0.09 -0.10 -0.04 2.34 2.09 1wf1A20 THR 47 H 0.04 0.49 0.07 -0.55 8.28 8.33 1wf1A20 THR 47 HA 0.05 0.01 0.40 -0.75 4.39 4.09 1wf1A20 THR 47 HB 0.03 0.06 0.17 -0.04 4.32 4.54 1wf1A20 THR 47 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1wf1A20 ILE 48 H 0.14 0.28 -0.75 -0.55 8.25 7.37 1wf1A20 ILE 48 HA 0.04 0.08 0.47 -0.75 4.18 4.02 1wf1A20 ILE 48 HB 0.34 0.09 0.11 -0.04 1.89 2.40 1wf1A20 ILE 48 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 1wf1A20 ILE 48 HG13 0.08 0.16 -0.25 -0.04 1.21 1.16 1wf1A20 ILE 48 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.90 1wf1A20 ILE 48 HD13 0.11 -0.05 -0.20 -0.04 0.88 0.70 1wf1A20 PHE 49 H 0.55 0.56 0.06 -0.55 8.34 8.96 1wf1A20 PHE 49 HA 0.36 0.11 0.59 -0.75 4.62 4.93 1wf1A20 PHE 49 HB2 0.15 0.08 0.15 -0.04 3.15 3.48 1wf1A20 PHE 49 HB3 0.41 -0.02 -0.04 -0.04 3.06 3.37 1wf1A20 PHE 49 HD2 0.19 0.02 -0.00 -0.04 7.28 7.44 1wf1A20 PHE 49 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 1wf1A20 PHE 49 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.18 1wf1A20 SER 50 H 0.22 0.93 0.06 -0.55 8.46 9.12 1wf1A20 SER 50 HA 0.19 0.06 0.16 -0.75 4.49 4.14 1wf1A20 SER 50 HB2 0.08 0.01 -0.04 -0.04 3.95 3.95 1wf1A20 SER 50 HB3 0.06 0.01 0.01 -0.04 3.93 3.97 1wf1A20 LYS 51 H -0.02 0.19 -1.06 -0.55 8.42 6.97 1wf1A20 LYS 51 HA -0.07 -0.02 0.30 -0.75 4.32 3.77 1wf1A20 LYS 51 HB2 -0.49 0.10 0.04 -0.04 1.87 1.49 1wf1A20 LYS 51 HB3 -0.26 -0.06 -0.02 -0.04 1.79 1.41 1wf1A20 LYS 51 HG2 -0.08 -0.10 -0.00 -0.04 1.46 1.23 1wf1A20 LYS 51 HG3 -0.10 0.25 -0.00 -0.04 1.46 1.57 1wf1A20 LYS 51 HD2 -0.14 -0.07 0.01 -0.04 1.69 1.44 1wf1A20 LYS 51 HD3 -0.08 -0.06 0.03 -0.04 1.68 1.51 1wf1A20 LYS 51 HE2 -0.11 -0.06 0.08 -0.04 2.99 2.85 1wf1A20 LYS 51 HE3 -0.30 0.21 0.10 -0.04 2.99 2.96 1wf1A20 TYR 52 H -0.19 0.55 -0.03 -0.55 8.29 8.07 1wf1A20 TYR 52 HA -0.08 -0.04 0.35 -0.75 4.56 4.03 1wf1A20 TYR 52 HB2 0.12 0.13 0.04 -0.04 3.06 3.32 1wf1A20 TYR 52 HB3 -0.15 -0.04 0.10 -0.04 2.98 2.85 1wf1A20 TYR 52 HD2 0.00 -0.03 0.02 -0.04 7.15 7.10 1wf1A20 TYR 52 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 1wf1A20 GLY 53 H 0.16 0.36 -0.85 -0.55 8.43 7.56 1wf1A20 GLY 53 HA2 0.03 -0.03 0.30 -0.51 4.01 3.80 1wf1A20 GLY 53 HA3 -0.00 0.02 0.70 -0.51 4.01 4.21 1wf1A20 ARG 54 H 0.14 0.07 0.12 -0.55 8.46 8.24 1wf1A20 ARG 54 HA 0.11 0.01 0.38 -0.75 4.34 4.08 1wf1A20 ARG 54 HB2 0.10 -0.02 0.15 -0.04 1.90 2.09 1wf1A20 ARG 54 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.81 1wf1A20 ARG 54 HG2 0.05 0.04 -0.06 -0.04 1.67 1.66 1wf1A20 ARG 54 HG3 0.05 -0.01 0.06 -0.04 1.67 1.74 1wf1A20 ARG 54 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1wf1A20 ARG 54 HD3 0.05 -0.01 0.04 -0.04 3.22 3.26 1wf1A20 VAL 55 H 0.03 0.06 0.18 -0.55 8.24 7.97 1wf1A20 VAL 55 HA -0.19 0.10 0.78 -0.75 4.13 4.06 1wf1A20 VAL 55 HB -0.46 0.12 0.03 -0.04 2.12 1.77 1wf1A20 VAL 55 HG13 -0.06 0.05 -0.05 -0.04 0.97 0.87 1wf1A20 VAL 55 HG23 -0.09 -0.07 -0.14 -0.04 0.95 0.61 1wf1A20 ALA 56 H -0.06 0.23 0.01 -0.55 8.40 8.04 1wf1A20 ALA 56 HA 0.01 0.04 0.30 -0.75 4.34 3.93 1wf1A20 ALA 56 HB3 0.01 -0.01 -0.18 -0.04 1.41 1.19 1wf1A20 GLY 57 H -0.07 0.18 -0.13 -0.55 8.43 7.86 1wf1A20 GLY 57 HA2 -0.03 0.12 0.55 -0.51 4.01 4.14 1wf1A20 GLY 57 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 1wf1A20 CYS 58 H -0.04 0.23 0.13 -0.55 8.50 8.27 1wf1A20 CYS 58 HA -0.05 0.24 1.16 -0.75 4.58 5.17 1wf1A20 CYS 58 HB2 -0.12 -0.02 0.05 -0.04 2.97 2.84 1wf1A20 CYS 58 HB3 -0.06 -0.03 0.11 -0.04 2.97 2.94 1wf1A20 SER 59 H 0.07 0.96 0.41 -0.55 8.46 9.35 1wf1A20 SER 59 HA -0.03 0.17 1.01 -0.75 4.49 4.88 1wf1A20 SER 59 HB2 0.36 -0.07 0.05 -0.04 3.95 4.25 1wf1A20 SER 59 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1wf1A20 VAL 60 H -0.14 0.21 0.17 -0.55 8.24 7.94 1wf1A20 VAL 60 HA -0.02 0.14 1.13 -0.75 4.13 4.62 1wf1A20 VAL 60 HB -0.10 -0.07 0.12 -0.04 2.12 2.03 1wf1A20 VAL 60 HG13 -0.09 0.02 -0.19 -0.04 0.97 0.67 1wf1A20 VAL 60 HG23 -0.07 0.00 -0.31 -0.04 0.95 0.53 1wf1A20 HIS 61 H -0.05 0.77 0.58 -0.55 8.41 9.17 1wf1A20 HIS 61 HA -0.21 0.16 1.00 -0.75 4.63 4.82 1wf1A20 HIS 61 HB2 -1.58 0.03 -0.11 -0.04 3.26 1.57 1wf1A20 HIS 61 HB3 -0.83 -0.02 0.00 -0.04 3.20 2.32 1wf1A20 HIS 61 HD2 0.07 0.01 -0.05 -0.04 6.97 6.96 1wf1A20 HIS 61 HE1 0.11 -0.02 -0.16 -0.04 7.75 7.63 1wf1A20 LYS 62 H -0.16 0.14 0.13 -0.55 8.42 7.97 1wf1A20 LYS 62 HA -0.10 0.18 0.58 -0.75 4.32 4.23 1wf1A20 LYS 62 HB2 -0.05 -0.04 0.20 -0.04 1.87 1.94 1wf1A20 LYS 62 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.93 1wf1A20 LYS 62 HG2 -0.03 0.08 0.03 -0.04 1.46 1.50 1wf1A20 LYS 62 HG3 -0.05 0.04 0.06 -0.04 1.46 1.47 1wf1A20 LYS 62 HD2 -0.02 0.00 0.03 -0.04 1.69 1.67 1wf1A20 LYS 62 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1wf1A20 LYS 62 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1wf1A20 LYS 62 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1wf1A20 GLY 63 H -0.10 0.37 0.27 -0.55 8.43 8.42 1wf1A20 GLY 63 HA2 0.04 0.02 0.26 -0.51 4.01 3.83 1wf1A20 GLY 63 HA3 0.15 0.15 0.80 -0.51 4.01 4.60 1wf1A20 TYR 64 H -0.35 0.43 -0.11 -0.55 8.29 7.70 1wf1A20 TYR 64 HA -0.19 0.04 0.56 -0.75 4.56 4.22 1wf1A20 TYR 64 HB2 -0.59 0.14 0.09 -0.04 3.06 2.65 1wf1A20 TYR 64 HB3 -0.23 0.02 -0.06 -0.04 2.98 2.67 1wf1A20 TYR 64 HD2 -0.04 0.01 -0.44 -0.04 7.15 6.65 1wf1A20 TYR 64 HE2 -0.17 0.03 -0.15 -0.04 6.85 6.53 1wf1A20 ALA 65 H -0.27 1.10 0.49 -0.55 8.40 9.17 1wf1A20 ALA 65 HA 0.15 0.01 0.94 -0.75 4.34 4.69 1wf1A20 ALA 65 HB3 -0.11 -0.03 0.02 -0.04 1.41 1.25 1wf1A20 PHE 66 H 0.27 1.01 0.50 -0.55 8.34 9.57 1wf1A20 PHE 66 HA 0.01 0.27 1.22 -0.75 4.62 5.37 1wf1A20 PHE 66 HB2 0.14 -0.07 0.14 -0.04 3.15 3.33 1wf1A20 PHE 66 HB3 0.07 0.03 0.02 -0.04 3.06 3.14 1wf1A20 PHE 66 HD2 0.12 0.00 -0.12 -0.04 7.28 7.24 1wf1A20 PHE 66 HE2 0.09 -0.01 -0.13 -0.04 7.38 7.29 1wf1A20 PHE 66 HZ 0.10 0.01 -0.10 -0.04 7.32 7.29 1wf1A20 VAL 67 H 0.10 0.57 0.36 -0.55 8.24 8.72 1wf1A20 VAL 67 HA -0.11 0.12 1.03 -0.75 4.13 4.42 1wf1A20 VAL 67 HB -0.05 -0.03 0.04 -0.04 2.12 2.04 1wf1A20 VAL 67 HG13 -0.36 0.01 -0.20 -0.04 0.97 0.38 1wf1A20 VAL 67 HG23 -0.58 -0.02 -0.37 -0.04 0.95 -0.06 1wf1A20 GLN 68 H -0.14 0.47 0.21 -0.55 8.47 8.47 1wf1A20 GLN 68 HA 0.04 0.25 1.19 -0.75 4.36 5.07 1wf1A20 GLN 68 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1wf1A20 GLN 68 HB3 -0.03 -0.16 0.22 -0.04 2.02 2.01 1wf1A20 GLN 68 HG2 0.02 -0.06 0.00 -0.04 2.40 2.32 1wf1A20 GLN 68 HG3 0.03 0.08 -0.01 -0.04 2.39 2.45 1wf1A20 GLN 68 HE21 0.06 0.06 0.14 -0.04 6.97 7.18 1wf1A20 GLN 68 HE22 0.06 0.10 0.09 -0.04 7.69 7.90 1wf1A20 TYR 69 H 0.18 0.83 0.31 -0.55 8.29 9.06 1wf1A20 TYR 69 HA 0.09 0.08 0.97 -0.75 4.56 4.95 1wf1A20 TYR 69 HB2 0.08 0.05 -0.15 -0.04 3.06 3.00 1wf1A20 TYR 69 HB3 0.11 -0.17 -0.01 -0.04 2.98 2.88 1wf1A20 TYR 69 HD2 0.15 0.01 -0.36 -0.04 7.15 6.92 1wf1A20 TYR 69 HE2 0.20 0.11 -0.25 -0.04 6.85 6.87 1wf1A20 SER 70 H 0.20 0.17 0.17 -0.55 8.46 8.45 1wf1A20 SER 70 HA 0.04 0.21 0.79 -0.75 4.49 4.77 1wf1A20 SER 70 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1wf1A20 SER 70 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1wf1A20 ASN 71 H -0.10 0.04 0.11 -0.55 8.53 8.04 1wf1A20 ASN 71 HA -0.10 0.30 0.94 -0.75 4.76 5.15 1wf1A20 ASN 71 HB2 -1.00 0.02 0.18 -0.04 2.88 2.04 1wf1A20 ASN 71 HB3 -0.19 -0.19 0.09 -0.04 2.79 2.46 1wf1A20 ASN 71 HD21 -1.09 0.01 0.05 -0.04 7.03 5.96 1wf1A20 ASN 71 HD22 -0.19 0.07 0.01 -0.04 7.74 7.59 1wf1A20 GLU 72 H -0.03 0.24 0.15 -0.55 8.60 8.42 1wf1A20 GLU 72 HA 0.02 0.19 0.43 -0.75 4.29 4.19 1wf1A20 GLU 72 HB2 0.01 0.13 0.18 -0.04 2.09 2.36 1wf1A20 GLU 72 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 1wf1A20 GLU 72 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1wf1A20 GLU 72 HG3 0.01 0.00 0.29 -0.04 2.34 2.61 1wf1A20 ARG 73 H -0.01 -0.03 -0.40 -0.55 8.46 7.47 1wf1A20 ARG 73 HA -0.01 0.20 0.73 -0.75 4.34 4.50 1wf1A20 ARG 73 HB2 0.11 -0.02 0.06 -0.04 1.90 2.01 1wf1A20 ARG 73 HB3 0.04 0.07 -0.01 -0.04 1.80 1.87 1wf1A20 ARG 73 HG2 0.01 0.04 -0.07 -0.04 1.67 1.60 1wf1A20 ARG 73 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1wf1A20 ARG 73 HD2 0.03 0.02 0.00 -0.04 3.22 3.24 1wf1A20 ARG 73 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1wf1A20 HIS 74 H 0.12 -0.01 -0.09 -0.55 8.41 7.88 1wf1A20 HIS 74 HA -0.14 0.20 0.32 -0.75 4.63 4.25 1wf1A20 HIS 74 HB2 -0.02 -0.07 0.10 -0.04 3.26 3.23 1wf1A20 HIS 74 HB3 -0.08 0.13 -0.06 -0.04 3.20 3.15 1wf1A20 HIS 74 HD2 -0.01 -0.13 0.02 -0.04 6.97 6.81 1wf1A20 HIS 74 HE1 0.06 0.01 0.06 -0.04 7.75 7.83 1wf1A20 ALA 75 H -0.16 0.08 -0.99 -0.55 8.40 6.78 1wf1A20 ALA 75 HA -0.88 0.14 0.46 -0.75 4.34 3.30 1wf1A20 ALA 75 HB3 0.08 0.05 -0.13 -0.04 1.41 1.37 1wf1A20 ARG 76 H -0.08 0.33 0.05 -0.55 8.46 8.21 1wf1A20 ARG 76 HA -0.07 -0.00 0.35 -0.75 4.34 3.87 1wf1A20 ARG 76 HB2 -0.05 0.04 0.29 -0.04 1.90 2.14 1wf1A20 ARG 76 HB3 -0.05 0.00 0.00 -0.04 1.80 1.72 1wf1A20 ARG 76 HG2 -0.02 -0.04 0.15 -0.04 1.67 1.71 1wf1A20 ARG 76 HG3 -0.02 0.08 0.14 -0.04 1.67 1.84 1wf1A20 ARG 76 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.19 1wf1A20 ARG 76 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.20 1wf1A20 ALA 77 H -0.16 0.61 -0.47 -0.55 8.40 7.82 1wf1A20 ALA 77 HA -0.12 0.01 0.41 -0.75 4.34 3.89 1wf1A20 ALA 77 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 1wf1A20 ALA 78 H -0.56 0.35 -0.14 -0.55 8.40 7.50 1wf1A20 ALA 78 HA -2.96 0.04 0.42 -0.75 4.34 1.08 1wf1A20 ALA 78 HB3 -0.16 0.00 0.08 -0.04 1.41 1.29 1wf1A20 VAL 79 H -0.26 0.66 -0.39 -0.55 8.24 7.70 1wf1A20 VAL 79 HA -0.02 -0.03 0.29 -0.75 4.13 3.61 1wf1A20 VAL 79 HB -0.08 0.15 0.18 -0.04 2.12 2.34 1wf1A20 VAL 79 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 1wf1A20 VAL 79 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.58 1wf1A20 LEU 80 H -0.12 0.61 0.10 -0.55 8.37 8.41 1wf1A20 LEU 80 HA -0.05 0.11 0.51 -0.75 4.35 4.16 1wf1A20 LEU 80 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1wf1A20 LEU 80 HB3 -0.05 -0.02 0.16 -0.04 1.64 1.68 1wf1A20 LEU 80 HG -0.04 0.13 -0.34 -0.04 1.64 1.35 1wf1A20 LEU 80 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1wf1A20 LEU 80 HD23 -0.06 0.06 0.08 -0.04 0.89 0.93 1wf1A20 GLY 81 H -0.20 0.53 -0.03 -0.55 8.43 8.18 1wf1A20 GLY 81 HA2 0.04 -0.07 0.31 -0.51 4.01 3.79 1wf1A20 GLY 81 HA3 0.05 0.07 0.31 -0.51 4.01 3.92 1wf1A20 GLU 82 H -0.22 0.21 -0.79 -0.55 8.60 7.25 1wf1A20 GLU 82 HA -0.06 0.09 0.83 -0.75 4.29 4.39 1wf1A20 GLU 82 HB2 -0.17 0.17 0.15 -0.04 2.09 2.19 1wf1A20 GLU 82 HB3 -0.13 -0.16 -0.04 -0.04 1.99 1.62 1wf1A20 GLU 82 HG2 -0.37 -0.04 -0.11 -0.04 2.34 1.78 1wf1A20 GLU 82 HG3 -1.83 -0.11 -0.03 -0.04 2.34 0.33 1wf1A20 ASN 83 H -0.06 0.72 0.19 -0.55 8.53 8.83 1wf1A20 ASN 83 HA 0.01 -0.11 0.48 -0.75 4.76 4.39 1wf1A20 ASN 83 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 1wf1A20 ASN 83 HB3 -0.02 -0.08 0.24 -0.04 2.79 2.88 1wf1A20 ASN 83 HD21 0.00 -0.11 -0.01 -0.04 7.03 6.87 1wf1A20 ASN 83 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 1wf1A20 GLY 84 H 0.01 0.36 0.31 -0.55 8.43 8.56 1wf1A20 GLY 84 HA2 0.01 -0.09 0.38 -0.51 4.01 3.79 1wf1A20 GLY 84 HA3 -0.00 0.17 0.87 -0.51 4.01 4.54 1wf1A20 ARG 85 H 0.00 0.85 0.14 -0.55 8.46 8.89 1wf1A20 ARG 85 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1wf1A20 ARG 85 HB2 -0.00 0.36 0.23 -0.04 1.90 2.45 1wf1A20 ARG 85 HB3 0.02 -0.14 -0.02 -0.04 1.80 1.61 1wf1A20 ARG 85 HG2 0.00 -0.14 0.19 -0.04 1.67 1.69 1wf1A20 ARG 85 HG3 -0.00 0.08 0.10 -0.04 1.67 1.80 1wf1A20 ARG 85 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1wf1A20 ARG 85 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1wf1A20 VAL 86 H 0.01 0.17 0.24 -0.55 8.24 8.11 1wf1A20 VAL 86 HA 0.01 0.27 1.14 -0.75 4.13 4.80 1wf1A20 VAL 86 HB 0.01 0.08 -0.21 -0.04 2.12 1.96 1wf1A20 VAL 86 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1wf1A20 VAL 86 HG23 0.01 -0.04 -0.41 -0.04 0.95 0.47 1wf1A20 LEU 87 H 0.01 0.82 0.31 -0.55 8.37 8.96 1wf1A20 LEU 87 HA 0.01 0.10 0.77 -0.75 4.35 4.49 1wf1A20 LEU 87 HB2 0.03 0.10 -0.25 -0.04 1.64 1.48 1wf1A20 LEU 87 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1wf1A20 LEU 87 HG 0.02 0.06 0.10 -0.04 1.64 1.79 1wf1A20 LEU 87 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1wf1A20 LEU 87 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1wf1A20 ALA 88 H 0.01 0.25 0.11 -0.55 8.40 8.22 1wf1A20 ALA 88 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1wf1A20 ALA 88 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1wf1A20 GLY 89 H 0.01 -0.01 -0.59 -0.55 8.43 7.29 1wf1A20 GLY 89 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1wf1A20 GLY 89 HA3 0.01 0.23 0.81 -0.51 4.01 4.55 1wf1A20 GLN 90 H 0.01 0.19 -0.12 -0.55 8.47 8.00 1wf1A20 GLN 90 HA 0.01 0.23 0.93 -0.75 4.36 4.78 1wf1A20 GLN 90 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1wf1A20 GLN 90 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.92 1wf1A20 GLN 90 HG2 0.01 -0.14 0.05 -0.04 2.40 2.28 1wf1A20 GLN 90 HG3 0.01 0.13 -0.24 -0.04 2.39 2.25 1wf1A20 GLN 90 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1wf1A20 GLN 90 HE22 0.01 -0.07 -0.21 -0.04 7.69 7.38 1wf1A20 THR 91 H 0.01 0.16 0.14 -0.55 8.28 8.04 1wf1A20 THR 91 HA 0.01 0.15 0.69 -0.75 4.39 4.49 1wf1A20 THR 91 HB 0.01 -0.04 0.16 -0.04 4.32 4.40 1wf1A20 THR 91 HG23 0.01 0.06 -0.14 -0.04 1.22 1.10 1wf1A20 LEU 92 H 0.02 0.46 0.39 -0.55 8.37 8.69 1wf1A20 LEU 92 HA 0.01 0.15 0.35 -0.75 4.35 4.10 1wf1A20 LEU 92 HB2 0.04 -0.00 0.04 -0.04 1.64 1.68 1wf1A20 LEU 92 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.53 1wf1A20 LEU 92 HG 0.03 0.00 -0.16 -0.04 1.64 1.48 1wf1A20 LEU 92 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.81 1wf1A20 LEU 92 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 1wf1A20 ASP 93 H -0.00 0.18 -0.03 -0.55 8.40 8.00 1wf1A20 ASP 93 HA 0.03 0.15 0.73 -0.75 4.63 4.78 1wf1A20 ASP 93 HB2 0.02 -0.11 0.10 -0.04 2.71 2.68 1wf1A20 ASP 93 HB3 0.07 -0.02 0.07 -0.04 2.70 2.78 1wf1A20 ILE 94 H 0.03 0.25 0.25 -0.55 8.25 8.24 1wf1A20 ILE 94 HA 0.04 0.47 1.11 -0.75 4.18 5.04 1wf1A20 ILE 94 HB 0.05 0.08 0.13 -0.04 1.89 2.10 1wf1A20 ILE 94 HG12 0.06 -0.07 -0.20 -0.04 1.49 1.24 1wf1A20 ILE 94 HG13 0.05 -0.02 -0.52 -0.04 1.21 0.67 1wf1A20 ILE 94 HG23 0.13 -0.05 -0.07 -0.04 0.93 0.90 1wf1A20 ILE 94 HD13 0.19 -0.01 -0.18 -0.04 0.88 0.85 1wf1A20 ASN 95 H 0.13 0.28 0.29 -0.55 8.53 8.69 1wf1A20 ASN 95 HA 0.05 0.12 0.56 -0.75 4.76 4.73 1wf1A20 ASN 95 HB2 0.10 -0.00 -0.33 -0.04 2.88 2.61 1wf1A20 ASN 95 HB3 0.06 0.08 -0.11 -0.04 2.79 2.77 1wf1A20 ASN 95 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 1wf1A20 ASN 95 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 1wf1A20 MET 96 H 0.04 0.14 0.13 -0.55 8.47 8.23 1wf1A20 MET 96 HA 0.08 0.14 0.61 -0.75 4.52 4.59 1wf1A20 MET 96 HB2 0.02 -0.03 0.11 -0.04 2.15 2.22 1wf1A20 MET 96 HB3 0.03 0.15 -0.05 -0.04 2.03 2.12 1wf1A20 MET 96 HG2 0.03 -0.06 0.03 -0.04 2.63 2.59 1wf1A20 MET 96 HG3 0.01 -0.01 0.07 -0.04 2.56 2.59 1wf1A20 MET 96 HE3 0.06 -0.01 0.15 -0.04 2.10 2.27 1wf1A20 ALA 97 H 0.10 0.40 0.16 -0.55 8.40 8.51 1wf1A20 ALA 97 HA 0.06 0.00 0.43 -0.75 4.34 4.08 1wf1A20 ALA 97 HB3 0.14 -0.01 -0.09 -0.04 1.41 1.41 1wf1A20 GLY 98 H -0.01 0.03 0.16 -0.55 8.43 8.06 1wf1A20 GLY 98 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1wf1A20 GLY 98 HA3 0.01 0.18 0.82 -0.51 4.01 4.51 1wf1A20 GLU 99 H -0.05 0.00 0.15 -0.55 8.60 8.16 1wf1A20 GLU 99 HA -0.02 0.21 0.80 -0.75 4.29 4.52 1wf1A20 GLU 99 HB2 -0.04 0.04 0.04 -0.04 2.09 2.09 1wf1A20 GLU 99 HB3 -0.07 -0.07 0.14 -0.04 1.99 1.94 1wf1A20 GLU 99 HG2 -0.04 0.27 -0.20 -0.04 2.34 2.33 1wf1A20 GLU 99 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1wf1A20 PRO 100 HA -0.02 0.08 0.43 -0.51 4.44 4.42 1wf1A20 PRO 100 HB2 -0.01 -0.01 0.14 -0.04 2.28 2.36 1wf1A20 PRO 100 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1wf1A20 PRO 100 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.03 1wf1A20 PRO 100 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1wf1A20 PRO 100 HD2 -0.02 0.07 0.12 -0.04 3.68 3.82 1wf1A20 PRO 100 HD3 -0.01 0.29 0.28 -0.04 3.65 4.17 1wf1A20 LYS 101 H -0.02 0.09 0.11 -0.55 8.42 8.05 1wf1A20 LYS 101 HA -0.02 0.18 0.62 -0.75 4.32 4.34 1wf1A20 LYS 101 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1wf1A20 LYS 101 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1wf1A20 LYS 101 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.50 1wf1A20 LYS 101 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 1wf1A20 LYS 101 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1wf1A20 LYS 101 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1wf1A20 LYS 101 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1wf1A20 LYS 101 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1wf1A20 PRO 102 HA -0.01 0.14 0.48 -0.51 4.44 4.55 1wf1A20 PRO 102 HB2 -0.01 0.03 -0.25 -0.04 2.28 2.01 1wf1A20 PRO 102 HB3 -0.01 0.06 0.01 -0.04 2.02 2.03 1wf1A20 PRO 102 HG2 -0.02 0.00 -0.00 -0.04 2.03 1.98 1wf1A20 PRO 102 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 1wf1A20 PRO 102 HD2 -0.02 0.00 0.20 -0.04 3.68 3.83 1wf1A20 PRO 102 HD3 -0.03 0.35 0.29 -0.04 3.65 4.22 1wf1A20 ASP 103 H -0.01 0.13 -0.09 -0.55 8.40 7.88 1wf1A20 ASP 103 HA -0.01 -0.00 0.32 -0.75 4.63 4.18 1wf1A20 ASP 103 HB2 -0.01 0.00 -0.38 -0.04 2.71 2.28 1wf1A20 ASP 103 HB3 -0.01 0.14 0.36 -0.04 2.70 3.15 1wf1A20 ARG 104 H -0.01 0.83 -0.02 -0.55 8.46 8.71 1wf1A20 ARG 104 HA -0.00 0.15 0.90 -0.75 4.34 4.63 1wf1A20 ARG 104 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 1wf1A20 ARG 104 HB3 -0.00 0.00 0.14 -0.04 1.80 1.90 1wf1A20 ARG 104 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 1wf1A20 ARG 104 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.60 1wf1A20 ARG 104 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1wf1A20 ARG 104 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1wf1A20 SER 105 H -0.00 0.27 -0.05 -0.55 8.46 8.13 1wf1A20 SER 105 HA -0.00 0.14 0.84 -0.75 4.49 4.71 1wf1A20 SER 105 HB2 -0.00 0.08 0.02 -0.04 3.95 4.00 1wf1A20 SER 105 HB3 -0.01 0.02 -0.15 -0.04 3.93 3.76 1wf1A20 GLY 106 H -0.00 0.11 0.01 -0.55 8.43 8.00 1wf1A20 GLY 106 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 1wf1A20 GLY 106 HA3 0.00 0.04 0.29 -0.51 4.01 3.82 1wf1A20 PRO 107 HA 0.00 0.13 0.50 -0.51 4.44 4.56 1wf1A20 PRO 107 HB2 0.00 0.02 0.17 -0.04 2.28 2.43 1wf1A20 PRO 107 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1wf1A20 PRO 107 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1wf1A20 PRO 107 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1wf1A20 PRO 107 HD2 0.00 0.08 0.12 -0.04 3.68 3.85 1wf1A20 PRO 107 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 1wf1A20 SER 108 H 0.00 0.47 0.18 -0.55 8.46 8.57 1wf1A20 SER 108 HA 0.00 0.12 0.86 -0.75 4.49 4.72 1wf1A20 SER 108 HB2 0.01 0.05 0.13 -0.04 3.95 4.09 1wf1A20 SER 108 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1wf1A20 SER 109 H 0.01 0.13 0.05 -0.55 8.46 8.10 1wf1A20 SER 109 HA 0.01 0.14 0.57 -0.75 4.49 4.46 1wf1A20 SER 109 HB2 0.01 -0.02 -0.40 -0.04 3.95 3.50 1wf1A20 SER 109 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1wf1A20 GLY 110 H 0.01 0.33 0.05 -0.55 8.43 8.27 1wf1A20 GLY 110 HA2 0.01 0.15 0.30 -0.51 4.01 3.96 1wf1A20 GLY 110 HA3 0.01 0.12 0.22 -0.51 4.01 3.84