============================================================================= 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 4.600 4.916 12.445 -99.200 -91.000 PHE 49 1.000 6.504 -3.174 4.338 -99.200 -91.000 TYR 52 0.840 2.548 -5.788 0.870 -99.200 -91.000 HIS 61 0.900 12.493 7.248 9.566 -99.200 -91.000 TYR 64 0.840 10.638 6.109 13.455 -99.200 -91.000 PHE 66 1.000 7.415 7.381 8.838 -99.200 -91.000 TYR 69 0.840 3.551 1.056 -0.785 -99.200 -91.000 HIS 74 0.900 0.335 -0.208 -6.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf1A5 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1wf1A5 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 1wf1A5 SER 2 H 0.00 0.14 0.04 -0.55 8.46 8.09 1wf1A5 SER 2 HA 0.00 0.22 1.00 -0.75 4.49 4.95 1wf1A5 SER 2 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1wf1A5 SER 2 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1wf1A5 SER 3 H 0.00 0.25 -0.11 -0.55 8.46 8.06 1wf1A5 SER 3 HA 0.00 0.00 0.40 -0.75 4.49 4.14 1wf1A5 SER 3 HB2 0.00 -0.02 -0.45 -0.04 3.95 3.44 1wf1A5 SER 3 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 1wf1A5 GLY 4 H 0.00 0.14 -0.06 -0.55 8.43 7.96 1wf1A5 GLY 4 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1wf1A5 GLY 4 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 1wf1A5 SER 5 H 0.00 0.19 0.03 -0.55 8.46 8.14 1wf1A5 SER 5 HA 0.00 0.26 1.04 -0.75 4.49 5.04 1wf1A5 SER 5 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 1wf1A5 SER 5 HB3 0.00 0.00 0.22 -0.04 3.93 4.11 1wf1A5 SER 6 H 0.00 0.29 -0.01 -0.55 8.46 8.20 1wf1A5 SER 6 HA 0.00 0.21 1.01 -0.75 4.49 4.96 1wf1A5 SER 6 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.76 1wf1A5 SER 6 HB3 0.00 0.05 -0.12 -0.04 3.93 3.82 1wf1A5 GLY 7 H 0.00 0.17 0.17 -0.55 8.43 8.23 1wf1A5 GLY 7 HA2 0.00 0.17 0.85 -0.51 4.01 4.53 1wf1A5 GLY 7 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1wf1A5 MET 8 H 0.01 0.17 0.18 -0.55 8.47 8.28 1wf1A5 MET 8 HA 0.00 0.24 0.82 -0.75 4.52 4.83 1wf1A5 MET 8 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 1wf1A5 MET 8 HB3 0.01 0.02 0.02 -0.04 2.03 2.03 1wf1A5 MET 8 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.49 1wf1A5 MET 8 HG3 0.01 0.03 -0.07 -0.04 2.56 2.49 1wf1A5 MET 8 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1wf1A5 SER 9 H 0.01 -0.11 -0.06 -0.55 8.46 7.75 1wf1A5 SER 9 HA 0.01 0.22 0.82 -0.75 4.49 4.79 1wf1A5 SER 9 HB2 0.01 -0.13 0.15 -0.04 3.95 3.93 1wf1A5 SER 9 HB3 0.01 0.13 -0.02 -0.04 3.93 4.01 1wf1A5 LEU 10 H 0.01 -0.09 -0.01 -0.55 8.37 7.73 1wf1A5 LEU 10 HA 0.00 -0.04 0.34 -0.75 4.35 3.91 1wf1A5 LEU 10 HB2 0.00 -0.00 -0.55 -0.04 1.64 1.05 1wf1A5 LEU 10 HB3 0.00 0.10 -0.03 -0.04 1.64 1.67 1wf1A5 LEU 10 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1wf1A5 LEU 10 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1wf1A5 LEU 10 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1wf1A5 LYS 11 H 0.00 0.18 0.10 -0.55 8.42 8.15 1wf1A5 LYS 11 HA 0.00 0.22 0.89 -0.75 4.32 4.68 1wf1A5 LYS 11 HB2 0.01 -0.07 -0.05 -0.04 1.87 1.72 1wf1A5 LYS 11 HB3 0.00 0.01 0.02 -0.04 1.79 1.77 1wf1A5 LYS 11 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.37 1wf1A5 LYS 11 HG3 0.02 0.12 -0.01 -0.04 1.46 1.54 1wf1A5 LYS 11 HD2 0.03 0.00 -0.10 -0.04 1.69 1.58 1wf1A5 LYS 11 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 1wf1A5 LYS 11 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.90 1wf1A5 LYS 11 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.89 1wf1A5 LEU 12 H -0.01 0.26 -0.04 -0.55 8.37 8.04 1wf1A5 LEU 12 HA -0.01 0.07 0.59 -0.75 4.35 4.25 1wf1A5 LEU 12 HB2 -0.00 0.06 -0.27 -0.04 1.64 1.38 1wf1A5 LEU 12 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1wf1A5 LEU 12 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1wf1A5 LEU 12 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1wf1A5 LEU 12 HD23 -0.01 0.02 0.04 -0.04 0.89 0.91 1wf1A5 GLN 13 H -0.02 0.26 0.03 -0.55 8.47 8.20 1wf1A5 GLN 13 HA -0.03 0.10 0.65 -0.75 4.36 4.33 1wf1A5 GLN 13 HB2 -0.04 -0.09 -0.15 -0.04 2.15 1.82 1wf1A5 GLN 13 HB3 -0.06 0.07 -0.09 -0.04 2.02 1.90 1wf1A5 GLN 13 HG2 -0.03 0.16 0.04 -0.04 2.40 2.53 1wf1A5 GLN 13 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.27 1wf1A5 GLN 13 HE21 -0.03 0.01 0.07 -0.04 6.97 6.98 1wf1A5 GLN 13 HE22 -0.03 -0.03 0.06 -0.04 7.69 7.65 1wf1A5 ALA 14 H -0.03 0.14 0.12 -0.55 8.40 8.08 1wf1A5 ALA 14 HA -0.02 0.09 0.58 -0.75 4.34 4.23 1wf1A5 ALA 14 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 1wf1A5 SER 15 H -0.02 0.20 0.14 -0.55 8.46 8.23 1wf1A5 SER 15 HA -0.04 0.20 0.96 -0.75 4.49 4.86 1wf1A5 SER 15 HB2 -0.03 -0.03 -0.23 -0.04 3.95 3.63 1wf1A5 SER 15 HB3 -0.05 0.04 -0.09 -0.04 3.93 3.80 1wf1A5 ASN 16 H -0.02 0.34 0.11 -0.55 8.53 8.41 1wf1A5 ASN 16 HA -0.01 0.10 0.54 -0.75 4.76 4.63 1wf1A5 ASN 16 HB2 -0.01 -0.03 -0.12 -0.04 2.88 2.67 1wf1A5 ASN 16 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 1wf1A5 ASN 16 HD21 -0.01 -0.05 -0.34 -0.04 7.03 6.59 1wf1A5 ASN 16 HD22 -0.01 -0.03 -0.15 -0.04 7.74 7.51 1wf1A5 VAL 17 H -0.01 0.13 0.11 -0.55 8.24 7.93 1wf1A5 VAL 17 HA -0.01 0.22 0.84 -0.75 4.13 4.42 1wf1A5 VAL 17 HB -0.01 0.04 -0.04 -0.04 2.12 2.07 1wf1A5 VAL 17 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.75 1wf1A5 VAL 17 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1wf1A5 THR 18 H -0.01 0.08 0.14 -0.55 8.28 7.95 1wf1A5 THR 18 HA -0.01 0.21 0.93 -0.75 4.39 4.77 1wf1A5 THR 18 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 1wf1A5 THR 18 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 1wf1A5 ASN 19 H -0.01 0.22 0.20 -0.55 8.53 8.40 1wf1A5 ASN 19 HA -0.00 0.05 0.32 -0.75 4.76 4.37 1wf1A5 ASN 19 HB2 -0.00 0.14 -0.35 -0.04 2.88 2.62 1wf1A5 ASN 19 HB3 -0.00 0.04 -0.12 -0.04 2.79 2.66 1wf1A5 ASN 19 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.02 1wf1A5 ASN 19 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 1wf1A5 LYS 20 H -0.00 0.11 0.11 -0.55 8.42 8.08 1wf1A5 LYS 20 HA -0.00 -0.04 0.44 -0.75 4.32 3.96 1wf1A5 LYS 20 HB2 -0.01 0.09 -0.20 -0.04 1.87 1.71 1wf1A5 LYS 20 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 1wf1A5 LYS 20 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 1wf1A5 LYS 20 HG3 -0.00 0.03 0.01 -0.04 1.46 1.45 1wf1A5 LYS 20 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.69 1wf1A5 LYS 20 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1wf1A5 LYS 20 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.94 1wf1A5 LYS 20 HE3 -0.00 0.13 0.09 -0.04 2.99 3.16 1wf1A5 ASN 21 H -0.00 0.21 0.12 -0.55 8.53 8.31 1wf1A5 ASN 21 HA -0.01 0.12 0.46 -0.75 4.76 4.58 1wf1A5 ASN 21 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1wf1A5 ASN 21 HB3 -0.01 0.23 -0.30 -0.04 2.79 2.68 1wf1A5 ASN 21 HD21 -0.00 -0.13 -0.58 -0.04 7.03 6.28 1wf1A5 ASN 21 HD22 -0.00 0.04 -0.17 -0.04 7.74 7.57 1wf1A5 ASP 22 H -0.00 0.23 0.10 -0.55 8.40 8.19 1wf1A5 ASP 22 HA 0.00 0.30 1.04 -0.75 4.63 5.22 1wf1A5 ASP 22 HB2 0.00 -0.09 0.06 -0.04 2.71 2.64 1wf1A5 ASP 22 HB3 0.00 0.09 0.05 -0.04 2.70 2.79 1wf1A5 PRO 23 HA 0.01 0.07 0.50 -0.51 4.44 4.51 1wf1A5 PRO 23 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1wf1A5 PRO 23 HB3 0.01 0.10 0.04 -0.04 2.02 2.12 1wf1A5 PRO 23 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 1wf1A5 PRO 23 HG3 0.00 0.09 0.02 -0.04 2.03 2.11 1wf1A5 PRO 23 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 1wf1A5 PRO 23 HD3 0.00 0.40 0.17 -0.04 3.65 4.18 1wf1A5 LYS 24 H 0.01 0.07 -0.57 -0.55 8.42 7.38 1wf1A5 LYS 24 HA 0.01 0.10 0.33 -0.75 4.32 4.01 1wf1A5 LYS 24 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 1wf1A5 LYS 24 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1wf1A5 LYS 24 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1wf1A5 LYS 24 HG3 0.01 -0.06 0.03 -0.04 1.46 1.39 1wf1A5 LYS 24 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1wf1A5 LYS 24 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1wf1A5 LYS 24 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1wf1A5 LYS 24 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1wf1A5 SER 25 H 0.02 0.08 -0.59 -0.55 8.46 7.43 1wf1A5 SER 25 HA 0.04 0.27 0.85 -0.75 4.49 4.89 1wf1A5 SER 25 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 1wf1A5 SER 25 HB3 0.04 0.01 -0.10 -0.04 3.93 3.84 1wf1A5 ILE 26 H 0.03 -0.03 -0.05 -0.55 8.25 7.65 1wf1A5 ILE 26 HA 0.06 0.06 0.24 -0.75 4.18 3.79 1wf1A5 ILE 26 HB 0.02 -0.13 0.10 -0.04 1.89 1.84 1wf1A5 ILE 26 HG12 0.02 -0.08 -0.08 -0.04 1.49 1.31 1wf1A5 ILE 26 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 1wf1A5 ILE 26 HG23 0.02 0.09 -0.09 -0.04 0.93 0.91 1wf1A5 ILE 26 HD13 0.04 0.04 -0.41 -0.04 0.88 0.51 1wf1A5 ASN 27 H 0.03 0.52 -0.38 -0.55 8.53 8.15 1wf1A5 ASN 27 HA 0.02 -0.03 0.28 -0.75 4.76 4.28 1wf1A5 ASN 27 HB2 0.02 0.13 0.00 -0.04 2.88 2.99 1wf1A5 ASN 27 HB3 0.03 0.04 -0.10 -0.04 2.79 2.72 1wf1A5 ASN 27 HD21 0.01 0.07 -0.00 -0.04 7.03 7.07 1wf1A5 ASN 27 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64 1wf1A5 SER 28 H 0.07 0.28 -0.40 -0.55 8.46 7.86 1wf1A5 SER 28 HA 0.09 0.15 0.89 -0.75 4.49 4.86 1wf1A5 SER 28 HB2 0.16 0.06 -0.17 -0.04 3.95 3.95 1wf1A5 SER 28 HB3 0.12 0.05 -0.24 -0.04 3.93 3.82 1wf1A5 ARG 29 H 0.13 0.31 0.15 -0.55 8.46 8.50 1wf1A5 ARG 29 HA 0.21 0.16 0.93 -0.75 4.34 4.89 1wf1A5 ARG 29 HB2 0.12 0.30 -0.22 -0.04 1.90 2.07 1wf1A5 ARG 29 HB3 0.14 -0.06 -0.04 -0.04 1.80 1.80 1wf1A5 ARG 29 HG2 0.26 -0.03 -0.11 -0.04 1.67 1.75 1wf1A5 ARG 29 HG3 0.19 0.08 0.03 -0.04 1.67 1.94 1wf1A5 ARG 29 HD2 0.13 0.00 -0.25 -0.04 3.22 3.06 1wf1A5 ARG 29 HD3 0.27 -0.03 -0.18 -0.04 3.22 3.25 1wf1A5 VAL 30 H 0.19 0.66 0.41 -0.55 8.24 8.95 1wf1A5 VAL 30 HA 0.14 0.23 1.01 -0.75 4.13 4.75 1wf1A5 VAL 30 HB 0.26 -0.01 0.05 -0.04 2.12 2.37 1wf1A5 VAL 30 HG13 0.19 0.00 -0.20 -0.04 0.97 0.92 1wf1A5 VAL 30 HG23 0.24 0.01 -0.31 -0.04 0.95 0.85 1wf1A5 PHE 31 H 0.14 0.58 0.26 -0.55 8.34 8.76 1wf1A5 PHE 31 HA -0.55 0.18 1.07 -0.75 4.62 4.56 1wf1A5 PHE 31 HB2 -0.21 -0.02 -0.08 -0.04 3.15 2.80 1wf1A5 PHE 31 HB3 -0.12 0.01 0.11 -0.04 3.06 3.02 1wf1A5 PHE 31 HD2 -0.72 -0.02 -0.06 -0.04 7.28 6.43 1wf1A5 PHE 31 HE2 -0.26 -0.01 -0.10 -0.04 7.38 6.96 1wf1A5 PHE 31 HZ -0.23 -0.01 -0.08 -0.04 7.32 6.96 1wf1A5 ILE 32 H -0.44 0.79 0.36 -0.55 8.25 8.41 1wf1A5 ILE 32 HA -0.18 0.09 0.68 -0.75 4.18 4.01 1wf1A5 ILE 32 HB -0.22 -0.03 0.24 -0.04 1.89 1.84 1wf1A5 ILE 32 HG12 0.06 0.01 -0.10 -0.04 1.49 1.43 1wf1A5 ILE 32 HG13 -0.00 -0.07 -0.21 -0.04 1.21 0.89 1wf1A5 ILE 32 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 1wf1A5 ILE 32 HD13 -0.42 0.02 -0.28 -0.04 0.88 0.16 1wf1A5 GLY 33 H -0.28 0.74 0.31 -0.55 8.43 8.65 1wf1A5 GLY 33 HA2 -0.34 0.12 0.94 -0.51 4.01 4.22 1wf1A5 GLY 33 HA3 -0.27 0.07 0.42 -0.51 4.01 3.72 1wf1A5 ASN 34 H 0.00 0.19 0.21 -0.55 8.53 8.39 1wf1A5 ASN 34 HA 0.02 0.06 0.33 -0.75 4.76 4.42 1wf1A5 ASN 34 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 1wf1A5 ASN 34 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1wf1A5 ASN 34 HD21 0.02 0.28 -0.07 -0.04 7.03 7.22 1wf1A5 ASN 34 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 1wf1A5 LEU 35 H -0.01 0.35 -0.60 -0.55 8.37 7.57 1wf1A5 LEU 35 HA 0.00 0.13 0.80 -0.75 4.35 4.53 1wf1A5 LEU 35 HB2 -0.04 0.17 -0.24 -0.04 1.64 1.48 1wf1A5 LEU 35 HB3 -0.04 -0.01 -0.19 -0.04 1.64 1.36 1wf1A5 LEU 35 HG -0.02 -0.33 -0.15 -0.04 1.64 1.11 1wf1A5 LEU 35 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 1wf1A5 LEU 35 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.66 1wf1A5 ASN 36 H 0.01 0.29 0.12 -0.55 8.53 8.39 1wf1A5 ASN 36 HA 0.01 0.14 0.24 -0.75 4.76 4.39 1wf1A5 ASN 36 HB2 0.01 0.14 0.17 -0.04 2.88 3.15 1wf1A5 ASN 36 HB3 0.00 -0.36 0.02 -0.04 2.79 2.41 1wf1A5 ASN 36 HD21 0.00 -0.13 0.02 -0.04 7.03 6.88 1wf1A5 ASN 36 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1wf1A5 THR 37 H -0.01 -0.03 -0.73 -0.55 8.28 6.96 1wf1A5 THR 37 HA -0.03 0.07 0.20 -0.75 4.39 3.88 1wf1A5 THR 37 HB -0.07 0.04 0.22 -0.04 4.32 4.48 1wf1A5 THR 37 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.01 1wf1A5 ALA 38 H -0.01 -0.28 -0.77 -0.55 8.40 6.79 1wf1A5 ALA 38 HA -0.01 0.25 0.86 -0.75 4.34 4.68 1wf1A5 ALA 38 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1wf1A5 LEU 39 H -0.00 -0.21 0.02 -0.55 8.37 7.63 1wf1A5 LEU 39 HA -0.00 0.29 0.86 -0.75 4.35 4.74 1wf1A5 LEU 39 HB2 0.00 -0.05 -0.00 -0.04 1.64 1.55 1wf1A5 LEU 39 HB3 0.00 0.05 0.03 -0.04 1.64 1.67 1wf1A5 LEU 39 HG 0.00 -0.09 -0.08 -0.04 1.64 1.43 1wf1A5 LEU 39 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1wf1A5 LEU 39 HD23 -0.00 0.03 -0.23 -0.04 0.89 0.65 1wf1A5 VAL 40 H -0.00 -0.15 0.02 -0.55 8.24 7.55 1wf1A5 VAL 40 HA 0.01 0.06 0.50 -0.75 4.13 3.94 1wf1A5 VAL 40 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 1wf1A5 VAL 40 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1wf1A5 VAL 40 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1wf1A5 LYS 41 H -0.00 0.05 0.18 -0.55 8.42 8.09 1wf1A5 LYS 41 HA -0.03 0.34 0.73 -0.75 4.32 4.61 1wf1A5 LYS 41 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.84 1wf1A5 LYS 41 HB3 -0.02 -0.16 0.17 -0.04 1.79 1.74 1wf1A5 LYS 41 HG2 -0.01 0.17 -0.36 -0.04 1.46 1.21 1wf1A5 LYS 41 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1wf1A5 LYS 41 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.57 1wf1A5 LYS 41 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 1wf1A5 LYS 41 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 1wf1A5 LYS 41 HE3 -0.02 0.09 -0.18 -0.04 2.99 2.85 1wf1A5 LYS 42 H -0.04 0.22 0.15 -0.55 8.42 8.20 1wf1A5 LYS 42 HA -0.06 0.18 0.55 -0.75 4.32 4.24 1wf1A5 LYS 42 HB2 -0.07 0.06 0.07 -0.04 1.87 1.90 1wf1A5 LYS 42 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 1wf1A5 LYS 42 HG2 -0.05 0.05 -0.15 -0.04 1.46 1.27 1wf1A5 LYS 42 HG3 -0.07 -0.01 -0.06 -0.04 1.46 1.29 1wf1A5 LYS 42 HD2 -0.08 -0.09 -0.35 -0.04 1.69 1.13 1wf1A5 LYS 42 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.54 1wf1A5 LYS 42 HE2 -0.05 0.05 -0.25 -0.04 2.99 2.70 1wf1A5 LYS 42 HE3 -0.07 0.06 0.02 -0.04 2.99 2.96 1wf1A5 SER 43 H -0.02 0.10 0.04 -0.55 8.46 8.04 1wf1A5 SER 43 HA -0.01 0.15 0.37 -0.75 4.49 4.25 1wf1A5 SER 43 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 1wf1A5 SER 43 HB3 -0.00 0.08 -0.04 -0.04 3.93 3.92 1wf1A5 ASP 44 H -0.00 -0.05 -0.62 -0.55 8.40 7.18 1wf1A5 ASP 44 HA 0.02 0.20 0.52 -0.75 4.63 4.62 1wf1A5 ASP 44 HB2 0.01 -0.15 0.10 -0.04 2.71 2.63 1wf1A5 ASP 44 HB3 0.03 0.09 -0.06 -0.04 2.70 2.72 1wf1A5 VAL 45 H 0.01 0.47 -0.02 -0.55 8.24 8.15 1wf1A5 VAL 45 HA 0.16 0.04 0.29 -0.75 4.13 3.87 1wf1A5 VAL 45 HB -0.01 0.04 0.09 -0.04 2.12 2.21 1wf1A5 VAL 45 HG13 -0.10 -0.01 -0.03 -0.04 0.97 0.79 1wf1A5 VAL 45 HG23 -0.18 -0.01 -0.01 -0.04 0.95 0.71 1wf1A5 GLU 46 H 0.01 0.20 -1.02 -0.55 8.60 7.25 1wf1A5 GLU 46 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1wf1A5 GLU 46 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1wf1A5 GLU 46 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.90 1wf1A5 GLU 46 HG2 -0.04 -0.07 -0.02 -0.04 2.34 2.17 1wf1A5 GLU 46 HG3 -0.02 -0.08 -0.14 -0.04 2.34 2.06 1wf1A5 THR 47 H 0.04 0.39 -0.01 -0.55 8.28 8.15 1wf1A5 THR 47 HA 0.04 0.02 0.41 -0.75 4.39 4.11 1wf1A5 THR 47 HB 0.03 0.08 0.17 -0.04 4.32 4.55 1wf1A5 THR 47 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1wf1A5 ILE 48 H 0.14 0.20 -0.83 -0.55 8.25 7.22 1wf1A5 ILE 48 HA 0.03 0.10 0.51 -0.75 4.18 4.06 1wf1A5 ILE 48 HB 0.36 0.06 0.09 -0.04 1.89 2.36 1wf1A5 ILE 48 HG12 0.05 0.02 -0.11 -0.04 1.49 1.41 1wf1A5 ILE 48 HG13 0.08 0.17 -0.27 -0.04 1.21 1.15 1wf1A5 ILE 48 HG23 0.10 -0.00 -0.11 -0.04 0.93 0.87 1wf1A5 ILE 48 HD13 0.11 -0.05 -0.21 -0.04 0.88 0.69 1wf1A5 PHE 49 H 0.53 0.54 0.05 -0.55 8.34 8.91 1wf1A5 PHE 49 HA 0.32 0.13 0.64 -0.75 4.62 4.96 1wf1A5 PHE 49 HB2 0.16 0.08 0.15 -0.04 3.15 3.50 1wf1A5 PHE 49 HB3 0.44 -0.01 -0.03 -0.04 3.06 3.42 1wf1A5 PHE 49 HD2 0.19 0.02 0.00 -0.04 7.28 7.45 1wf1A5 PHE 49 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.27 1wf1A5 PHE 49 HZ 0.04 -0.03 -0.09 -0.04 7.32 7.20 1wf1A5 SER 50 H 0.21 0.88 0.10 -0.55 8.46 9.11 1wf1A5 SER 50 HA 0.19 0.05 0.14 -0.75 4.49 4.11 1wf1A5 SER 50 HB2 0.08 -0.01 -0.02 -0.04 3.95 3.96 1wf1A5 SER 50 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 1wf1A5 LYS 51 H -0.05 0.15 -1.10 -0.55 8.42 6.87 1wf1A5 LYS 51 HA -0.08 -0.01 0.28 -0.75 4.32 3.76 1wf1A5 LYS 51 HB2 -0.51 0.10 0.01 -0.04 1.87 1.43 1wf1A5 LYS 51 HB3 -0.26 -0.06 -0.03 -0.04 1.79 1.41 1wf1A5 LYS 51 HG2 -0.09 -0.10 -0.02 -0.04 1.46 1.21 1wf1A5 LYS 51 HG3 -0.11 0.24 -0.06 -0.04 1.46 1.48 1wf1A5 LYS 51 HD2 -0.14 -0.07 0.00 -0.04 1.69 1.43 1wf1A5 LYS 51 HD3 -0.09 -0.06 0.02 -0.04 1.68 1.52 1wf1A5 LYS 51 HE2 -0.12 -0.06 0.08 -0.04 2.99 2.85 1wf1A5 LYS 51 HE3 -0.32 0.23 0.09 -0.04 2.99 2.96 1wf1A5 TYR 52 H -0.26 0.51 -0.05 -0.55 8.29 7.94 1wf1A5 TYR 52 HA -0.08 -0.05 0.34 -0.75 4.56 4.02 1wf1A5 TYR 52 HB2 0.10 0.15 0.05 -0.04 3.06 3.32 1wf1A5 TYR 52 HB3 -0.13 -0.06 0.07 -0.04 2.98 2.81 1wf1A5 TYR 52 HD2 0.02 -0.03 0.01 -0.04 7.15 7.10 1wf1A5 TYR 52 HE2 -0.42 -0.02 -0.05 -0.04 6.85 6.32 1wf1A5 GLY 53 H 0.18 0.30 -0.81 -0.55 8.43 7.56 1wf1A5 GLY 53 HA2 0.05 -0.03 0.31 -0.51 4.01 3.82 1wf1A5 GLY 53 HA3 0.05 0.01 0.69 -0.51 4.01 4.26 1wf1A5 ARG 54 H 0.15 0.07 0.12 -0.55 8.46 8.24 1wf1A5 ARG 54 HA 0.11 0.01 0.37 -0.75 4.34 4.06 1wf1A5 ARG 54 HB2 0.10 -0.02 0.15 -0.04 1.90 2.09 1wf1A5 ARG 54 HB3 0.10 -0.03 -0.05 -0.04 1.80 1.79 1wf1A5 ARG 54 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 1wf1A5 ARG 54 HG3 0.05 -0.00 0.06 -0.04 1.67 1.74 1wf1A5 ARG 54 HD2 0.05 0.02 0.03 -0.04 3.22 3.27 1wf1A5 ARG 54 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1wf1A5 VAL 55 H 0.02 0.06 0.17 -0.55 8.24 7.95 1wf1A5 VAL 55 HA -0.23 0.11 0.88 -0.75 4.13 4.14 1wf1A5 VAL 55 HB -0.50 0.13 0.12 -0.04 2.12 1.83 1wf1A5 VAL 55 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 1wf1A5 VAL 55 HG23 -0.10 -0.06 -0.21 -0.04 0.95 0.54 1wf1A5 ALA 56 H -0.06 0.20 0.11 -0.55 8.40 8.10 1wf1A5 ALA 56 HA 0.00 0.04 0.33 -0.75 4.34 3.96 1wf1A5 ALA 56 HB3 0.01 -0.01 -0.19 -0.04 1.41 1.19 1wf1A5 GLY 57 H -0.09 0.29 -0.03 -0.55 8.43 8.06 1wf1A5 GLY 57 HA2 -0.03 0.18 0.74 -0.51 4.01 4.40 1wf1A5 GLY 57 HA3 -0.02 0.01 0.21 -0.51 4.01 3.70 1wf1A5 CYS 58 H -0.03 0.28 0.14 -0.55 8.50 8.34 1wf1A5 CYS 58 HA -0.05 0.26 1.06 -0.75 4.58 5.09 1wf1A5 CYS 58 HB2 -0.07 -0.02 -0.00 -0.04 2.97 2.84 1wf1A5 CYS 58 HB3 -0.08 0.04 -0.06 -0.04 2.97 2.83 1wf1A5 SER 59 H 0.02 0.84 0.33 -0.55 8.46 9.10 1wf1A5 SER 59 HA -0.08 0.12 0.82 -0.75 4.49 4.59 1wf1A5 SER 59 HB2 0.29 -0.07 0.02 -0.04 3.95 4.15 1wf1A5 SER 59 HB3 -0.09 0.04 0.01 -0.04 3.93 3.85 1wf1A5 VAL 60 H -0.20 0.22 0.16 -0.55 8.24 7.87 1wf1A5 VAL 60 HA -0.06 0.13 1.16 -0.75 4.13 4.61 1wf1A5 VAL 60 HB -0.11 -0.07 0.12 -0.04 2.12 2.01 1wf1A5 VAL 60 HG13 -0.10 0.07 -0.14 -0.04 0.97 0.75 1wf1A5 VAL 60 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.64 1wf1A5 HIS 61 H -0.08 0.72 0.55 -0.55 8.41 9.06 1wf1A5 HIS 61 HA -0.22 0.16 0.99 -0.75 4.63 4.80 1wf1A5 HIS 61 HB2 -1.90 0.01 -0.12 -0.04 3.26 1.21 1wf1A5 HIS 61 HB3 -0.74 -0.01 0.02 -0.04 3.20 2.42 1wf1A5 HIS 61 HD2 0.03 0.02 -0.06 -0.04 6.97 6.91 1wf1A5 HIS 61 HE1 0.07 -0.02 -0.17 -0.04 7.75 7.59 1wf1A5 LYS 62 H -0.15 0.14 0.13 -0.55 8.42 7.99 1wf1A5 LYS 62 HA -0.08 0.17 0.61 -0.75 4.32 4.26 1wf1A5 LYS 62 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1wf1A5 LYS 62 HB3 -0.02 -0.03 0.23 -0.04 1.79 1.93 1wf1A5 LYS 62 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 1wf1A5 LYS 62 HG3 -0.01 0.09 -0.09 -0.04 1.46 1.41 1wf1A5 LYS 62 HD2 -0.01 0.07 0.02 -0.04 1.69 1.72 1wf1A5 LYS 62 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 1wf1A5 LYS 62 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1wf1A5 LYS 62 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1wf1A5 GLY 63 H -0.07 0.34 0.23 -0.55 8.43 8.38 1wf1A5 GLY 63 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 1wf1A5 GLY 63 HA3 0.17 0.14 0.80 -0.51 4.01 4.61 1wf1A5 TYR 64 H -0.32 0.35 -0.19 -0.55 8.29 7.58 1wf1A5 TYR 64 HA -0.16 0.05 0.61 -0.75 4.56 4.31 1wf1A5 TYR 64 HB2 -0.52 0.13 0.07 -0.04 3.06 2.69 1wf1A5 TYR 64 HB3 -0.20 -0.01 -0.10 -0.04 2.98 2.64 1wf1A5 TYR 64 HD2 0.07 -0.00 -0.42 -0.04 7.15 6.76 1wf1A5 TYR 64 HE2 -0.25 0.04 -0.15 -0.04 6.85 6.45 1wf1A5 ALA 65 H -0.20 1.06 0.47 -0.55 8.40 9.18 1wf1A5 ALA 65 HA 0.20 -0.01 0.95 -0.75 4.34 4.72 1wf1A5 ALA 65 HB3 -0.10 -0.03 0.03 -0.04 1.41 1.27 1wf1A5 PHE 66 H 0.34 0.95 0.45 -0.55 8.34 9.53 1wf1A5 PHE 66 HA 0.05 0.26 1.19 -0.75 4.62 5.37 1wf1A5 PHE 66 HB2 0.21 -0.05 0.10 -0.04 3.15 3.37 1wf1A5 PHE 66 HB3 0.10 0.01 -0.06 -0.04 3.06 3.07 1wf1A5 PHE 66 HD2 0.19 -0.02 -0.16 -0.04 7.28 7.25 1wf1A5 PHE 66 HE2 0.11 0.01 -0.16 -0.04 7.38 7.29 1wf1A5 PHE 66 HZ 0.09 0.04 -0.12 -0.04 7.32 7.28 1wf1A5 VAL 67 H 0.09 0.62 0.37 -0.55 8.24 8.77 1wf1A5 VAL 67 HA -0.09 0.22 1.06 -0.75 4.13 4.57 1wf1A5 VAL 67 HB -0.04 -0.04 0.05 -0.04 2.12 2.04 1wf1A5 VAL 67 HG13 -0.42 0.00 -0.12 -0.04 0.97 0.39 1wf1A5 VAL 67 HG23 -0.45 -0.02 -0.29 -0.04 0.95 0.15 1wf1A5 GLN 68 H -0.14 1.08 0.43 -0.55 8.47 9.29 1wf1A5 GLN 68 HA 0.04 0.25 1.20 -0.75 4.36 5.10 1wf1A5 GLN 68 HB2 0.04 -0.02 0.00 -0.04 2.15 2.13 1wf1A5 GLN 68 HB3 -0.03 -0.18 0.17 -0.04 2.02 1.94 1wf1A5 GLN 68 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.26 1wf1A5 GLN 68 HG3 0.03 0.08 -0.05 -0.04 2.39 2.40 1wf1A5 GLN 68 HE21 0.06 0.08 0.23 -0.04 6.97 7.29 1wf1A5 GLN 68 HE22 0.07 -0.04 0.17 -0.04 7.69 7.84 1wf1A5 TYR 69 H 0.18 0.78 0.26 -0.55 8.29 8.97 1wf1A5 TYR 69 HA 0.08 0.05 1.02 -0.75 4.56 4.96 1wf1A5 TYR 69 HB2 0.07 0.03 -0.16 -0.04 3.06 2.96 1wf1A5 TYR 69 HB3 0.09 -0.15 -0.00 -0.04 2.98 2.88 1wf1A5 TYR 69 HD2 0.15 0.02 -0.34 -0.04 7.15 6.93 1wf1A5 TYR 69 HE2 0.20 0.10 -0.23 -0.04 6.85 6.88 1wf1A5 SER 70 H 0.17 0.17 0.19 -0.55 8.46 8.44 1wf1A5 SER 70 HA 0.04 0.22 0.78 -0.75 4.49 4.78 1wf1A5 SER 70 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 1wf1A5 SER 70 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1wf1A5 ASN 71 H -0.12 0.04 0.13 -0.55 8.53 8.03 1wf1A5 ASN 71 HA -0.09 0.31 0.93 -0.75 4.76 5.17 1wf1A5 ASN 71 HB2 -0.80 0.09 0.13 -0.04 2.88 2.25 1wf1A5 ASN 71 HB3 -0.28 -0.37 0.06 -0.04 2.79 2.17 1wf1A5 ASN 71 HD21 -0.17 0.02 0.04 -0.04 7.03 6.88 1wf1A5 ASN 71 HD22 -0.04 0.07 0.03 -0.04 7.74 7.76 1wf1A5 GLU 72 H -0.03 0.24 0.14 -0.55 8.60 8.41 1wf1A5 GLU 72 HA 0.02 0.19 0.45 -0.75 4.29 4.20 1wf1A5 GLU 72 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 1wf1A5 GLU 72 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 1wf1A5 GLU 72 HG2 0.00 -0.10 0.11 -0.04 2.34 2.32 1wf1A5 GLU 72 HG3 0.01 0.13 0.28 -0.04 2.34 2.73 1wf1A5 ARG 73 H -0.01 -0.00 -0.31 -0.55 8.46 7.59 1wf1A5 ARG 73 HA -0.01 0.19 0.69 -0.75 4.34 4.46 1wf1A5 ARG 73 HB2 0.15 -0.01 0.06 -0.04 1.90 2.06 1wf1A5 ARG 73 HB3 0.06 0.08 0.01 -0.04 1.80 1.91 1wf1A5 ARG 73 HG2 0.01 -0.11 -0.02 -0.04 1.67 1.52 1wf1A5 ARG 73 HG3 0.04 0.06 0.02 -0.04 1.67 1.74 1wf1A5 ARG 73 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1wf1A5 ARG 73 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1wf1A5 HIS 74 H 0.13 0.00 -0.13 -0.55 8.41 7.87 1wf1A5 HIS 74 HA -0.12 0.23 0.34 -0.75 4.63 4.32 1wf1A5 HIS 74 HB2 -0.00 -0.08 0.05 -0.04 3.26 3.20 1wf1A5 HIS 74 HB3 -0.00 0.16 -0.06 -0.04 3.20 3.25 1wf1A5 HIS 74 HD2 -0.01 -0.16 -0.02 -0.04 6.97 6.74 1wf1A5 HIS 74 HE1 0.05 0.01 0.05 -0.04 7.75 7.82 1wf1A5 ALA 75 H -0.17 0.03 -0.95 -0.55 8.40 6.77 1wf1A5 ALA 75 HA -0.98 0.17 0.50 -0.75 4.34 3.28 1wf1A5 ALA 75 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 1wf1A5 ARG 76 H -0.09 0.42 0.05 -0.55 8.46 8.27 1wf1A5 ARG 76 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1wf1A5 ARG 76 HB2 -0.05 0.07 0.29 -0.04 1.90 2.17 1wf1A5 ARG 76 HB3 -0.06 0.00 0.00 -0.04 1.80 1.71 1wf1A5 ARG 76 HG2 -0.03 0.00 0.16 -0.04 1.67 1.76 1wf1A5 ARG 76 HG3 -0.02 0.03 0.11 -0.04 1.67 1.75 1wf1A5 ARG 76 HD2 -0.04 -0.04 0.08 -0.04 3.22 3.17 1wf1A5 ARG 76 HD3 -0.02 -0.01 0.07 -0.04 3.22 3.22 1wf1A5 ALA 77 H -0.16 0.58 -0.40 -0.55 8.40 7.87 1wf1A5 ALA 77 HA -0.13 0.00 0.40 -0.75 4.34 3.86 1wf1A5 ALA 77 HB3 -0.04 0.08 0.03 -0.04 1.41 1.44 1wf1A5 ALA 78 H -0.56 0.32 -0.28 -0.55 8.40 7.33 1wf1A5 ALA 78 HA -3.02 0.04 0.44 -0.75 4.34 1.05 1wf1A5 ALA 78 HB3 -0.18 0.01 0.08 -0.04 1.41 1.28 1wf1A5 VAL 79 H -0.27 0.57 -0.34 -0.55 8.24 7.65 1wf1A5 VAL 79 HA -0.03 -0.03 0.31 -0.75 4.13 3.63 1wf1A5 VAL 79 HB -0.09 0.13 0.21 -0.04 2.12 2.33 1wf1A5 VAL 79 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.71 1wf1A5 VAL 79 HG23 -0.01 -0.00 -0.30 -0.04 0.95 0.60 1wf1A5 LEU 80 H -0.12 0.60 0.11 -0.55 8.37 8.41 1wf1A5 LEU 80 HA -0.05 0.09 0.48 -0.75 4.35 4.12 1wf1A5 LEU 80 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 1wf1A5 LEU 80 HB3 -0.06 -0.03 0.14 -0.04 1.64 1.65 1wf1A5 LEU 80 HG -0.05 0.13 -0.33 -0.04 1.64 1.36 1wf1A5 LEU 80 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1wf1A5 LEU 80 HD23 -0.07 0.05 0.06 -0.04 0.89 0.90 1wf1A5 GLY 81 H -0.20 0.42 -0.09 -0.55 8.43 8.02 1wf1A5 GLY 81 HA2 0.03 -0.07 0.31 -0.51 4.01 3.77 1wf1A5 GLY 81 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 1wf1A5 GLU 82 H -0.23 0.22 -0.76 -0.55 8.60 7.29 1wf1A5 GLU 82 HA -0.07 0.07 0.79 -0.75 4.29 4.34 1wf1A5 GLU 82 HB2 -0.16 0.15 0.15 -0.04 2.09 2.20 1wf1A5 GLU 82 HB3 -0.12 -0.16 -0.03 -0.04 1.99 1.64 1wf1A5 GLU 82 HG2 -0.41 -0.01 -0.06 -0.04 2.34 1.82 1wf1A5 GLU 82 HG3 -1.98 -0.11 -0.03 -0.04 2.34 0.19 1wf1A5 ASN 83 H -0.05 0.71 0.18 -0.55 8.53 8.83 1wf1A5 ASN 83 HA 0.01 -0.08 0.46 -0.75 4.76 4.39 1wf1A5 ASN 83 HB2 0.00 -0.07 0.11 -0.04 2.88 2.88 1wf1A5 ASN 83 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 1wf1A5 ASN 83 HD21 0.02 0.56 0.32 -0.04 7.03 7.89 1wf1A5 ASN 83 HD22 0.02 -0.13 0.08 -0.04 7.74 7.66 1wf1A5 GLY 84 H 0.01 0.35 0.27 -0.55 8.43 8.52 1wf1A5 GLY 84 HA2 0.00 -0.11 0.36 -0.51 4.01 3.76 1wf1A5 GLY 84 HA3 -0.00 0.19 0.86 -0.51 4.01 4.55 1wf1A5 ARG 85 H -0.00 0.89 0.10 -0.55 8.46 8.89 1wf1A5 ARG 85 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1wf1A5 ARG 85 HB2 -0.01 0.38 0.23 -0.04 1.90 2.46 1wf1A5 ARG 85 HB3 0.01 -0.14 -0.03 -0.04 1.80 1.60 1wf1A5 ARG 85 HG2 0.00 -0.12 0.17 -0.04 1.67 1.68 1wf1A5 ARG 85 HG3 -0.01 0.08 0.09 -0.04 1.67 1.80 1wf1A5 ARG 85 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1wf1A5 ARG 85 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1wf1A5 VAL 86 H 0.01 0.17 0.24 -0.55 8.24 8.11 1wf1A5 VAL 86 HA 0.01 0.29 1.05 -0.75 4.13 4.73 1wf1A5 VAL 86 HB 0.01 0.06 -0.21 -0.04 2.12 1.93 1wf1A5 VAL 86 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 1wf1A5 VAL 86 HG23 0.01 -0.04 -0.25 -0.04 0.95 0.62 1wf1A5 LEU 87 H 0.01 0.70 0.30 -0.55 8.37 8.84 1wf1A5 LEU 87 HA 0.01 0.11 0.77 -0.75 4.35 4.49 1wf1A5 LEU 87 HB2 0.03 0.09 -0.26 -0.04 1.64 1.46 1wf1A5 LEU 87 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 1wf1A5 LEU 87 HG 0.02 0.07 0.11 -0.04 1.64 1.79 1wf1A5 LEU 87 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1wf1A5 LEU 87 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1wf1A5 ALA 88 H 0.01 0.24 0.13 -0.55 8.40 8.24 1wf1A5 ALA 88 HA 0.01 0.06 0.36 -0.75 4.34 4.01 1wf1A5 ALA 88 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1wf1A5 GLY 89 H 0.01 -0.06 -0.38 -0.55 8.43 7.45 1wf1A5 GLY 89 HA2 0.01 0.02 0.21 -0.51 4.01 3.73 1wf1A5 GLY 89 HA3 0.01 0.23 0.77 -0.51 4.01 4.51 1wf1A5 GLN 90 H 0.01 0.02 -0.18 -0.55 8.47 7.77 1wf1A5 GLN 90 HA 0.01 0.22 0.96 -0.75 4.36 4.80 1wf1A5 GLN 90 HB2 0.01 0.01 0.01 -0.04 2.15 2.15 1wf1A5 GLN 90 HB3 0.01 0.14 -0.06 -0.04 2.02 2.07 1wf1A5 GLN 90 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 1wf1A5 GLN 90 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.18 1wf1A5 GLN 90 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1wf1A5 GLN 90 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 1wf1A5 THR 91 H 0.01 0.16 0.09 -0.55 8.28 7.99 1wf1A5 THR 91 HA 0.01 0.13 0.50 -0.75 4.39 4.28 1wf1A5 THR 91 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1wf1A5 THR 91 HG23 0.01 0.07 -0.16 -0.04 1.22 1.10 1wf1A5 LEU 92 H 0.02 0.50 0.49 -0.55 8.37 8.83 1wf1A5 LEU 92 HA 0.01 0.09 0.31 -0.75 4.35 4.01 1wf1A5 LEU 92 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 1wf1A5 LEU 92 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.53 1wf1A5 LEU 92 HG 0.03 0.03 -0.03 -0.04 1.64 1.62 1wf1A5 LEU 92 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 1wf1A5 LEU 92 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1wf1A5 ASP 93 H -0.00 0.19 -0.03 -0.55 8.40 8.01 1wf1A5 ASP 93 HA 0.02 0.13 0.72 -0.75 4.63 4.75 1wf1A5 ASP 93 HB2 0.02 -0.09 0.06 -0.04 2.71 2.66 1wf1A5 ASP 93 HB3 0.06 -0.01 0.03 -0.04 2.70 2.74 1wf1A5 ILE 94 H 0.03 0.24 0.24 -0.55 8.25 8.22 1wf1A5 ILE 94 HA 0.03 0.46 1.10 -0.75 4.18 5.01 1wf1A5 ILE 94 HB 0.04 0.07 0.11 -0.04 1.89 2.08 1wf1A5 ILE 94 HG12 0.06 -0.07 -0.20 -0.04 1.49 1.25 1wf1A5 ILE 94 HG13 0.04 -0.03 -0.55 -0.04 1.21 0.64 1wf1A5 ILE 94 HG23 0.13 -0.03 -0.08 -0.04 0.93 0.90 1wf1A5 ILE 94 HD13 0.18 0.01 -0.19 -0.04 0.88 0.83 1wf1A5 ASN 95 H 0.12 0.27 0.28 -0.55 8.53 8.65 1wf1A5 ASN 95 HA 0.04 0.12 0.53 -0.75 4.76 4.71 1wf1A5 ASN 95 HB2 0.11 -0.01 -0.27 -0.04 2.88 2.68 1wf1A5 ASN 95 HB3 0.05 0.09 -0.07 -0.04 2.79 2.82 1wf1A5 ASN 95 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 1wf1A5 ASN 95 HD22 0.01 -0.00 0.05 -0.04 7.74 7.75 1wf1A5 MET 96 H 0.03 0.14 0.14 -0.55 8.47 8.24 1wf1A5 MET 96 HA 0.07 0.19 0.71 -0.75 4.52 4.73 1wf1A5 MET 96 HB2 0.02 -0.04 0.14 -0.04 2.15 2.22 1wf1A5 MET 96 HB3 0.03 0.16 -0.02 -0.04 2.03 2.16 1wf1A5 MET 96 HG2 0.02 -0.05 -0.00 -0.04 2.63 2.56 1wf1A5 MET 96 HG3 0.01 -0.02 0.07 -0.04 2.56 2.57 1wf1A5 MET 96 HE3 0.05 0.00 0.14 -0.04 2.10 2.25 1wf1A5 ALA 97 H 0.10 0.36 0.05 -0.55 8.40 8.37 1wf1A5 ALA 97 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 1wf1A5 ALA 97 HB3 0.14 -0.00 -0.14 -0.04 1.41 1.36 1wf1A5 GLY 98 H -0.02 0.02 0.15 -0.55 8.43 8.03 1wf1A5 GLY 98 HA2 0.01 0.19 0.79 -0.51 4.01 4.48 1wf1A5 GLY 98 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 1wf1A5 GLU 99 H -0.05 0.06 0.11 -0.55 8.60 8.17 1wf1A5 GLU 99 HA -0.03 0.09 0.54 -0.75 4.29 4.14 1wf1A5 GLU 99 HB2 -0.06 0.14 0.07 -0.04 2.09 2.20 1wf1A5 GLU 99 HB3 -0.05 -0.07 0.16 -0.04 1.99 1.99 1wf1A5 GLU 99 HG2 -0.11 -0.04 0.07 -0.04 2.34 2.22 1wf1A5 GLU 99 HG3 -0.12 -0.06 0.18 -0.04 2.34 2.31 1wf1A5 PRO 100 HA -0.01 0.08 0.35 -0.51 4.44 4.35 1wf1A5 PRO 100 HB2 -0.02 0.05 0.13 -0.04 2.28 2.40 1wf1A5 PRO 100 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 1wf1A5 PRO 100 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.93 1wf1A5 PRO 100 HG3 -0.01 -0.01 -0.03 -0.04 2.03 1.94 1wf1A5 PRO 100 HD2 -0.02 0.11 -0.00 -0.04 3.68 3.72 1wf1A5 PRO 100 HD3 -0.02 0.37 0.22 -0.04 3.65 4.18 1wf1A5 LYS 101 H -0.03 0.20 0.15 -0.55 8.42 8.19 1wf1A5 LYS 101 HA -0.03 0.22 0.74 -0.75 4.32 4.49 1wf1A5 LYS 101 HB2 -0.04 0.06 0.02 -0.04 1.87 1.87 1wf1A5 LYS 101 HB3 -0.05 0.05 -0.22 -0.04 1.79 1.53 1wf1A5 LYS 101 HG2 -0.04 -0.08 -0.03 -0.04 1.46 1.26 1wf1A5 LYS 101 HG3 -0.04 0.05 -0.25 -0.04 1.46 1.18 1wf1A5 LYS 101 HD2 -0.10 0.04 -0.12 -0.04 1.69 1.46 1wf1A5 LYS 101 HD3 -0.09 -0.04 -0.12 -0.04 1.68 1.39 1wf1A5 LYS 101 HE2 -0.07 -0.02 -0.10 -0.04 2.99 2.76 1wf1A5 LYS 101 HE3 -0.08 0.02 -0.10 -0.04 2.99 2.80 1wf1A5 PRO 102 HA -0.02 0.10 0.56 -0.51 4.44 4.58 1wf1A5 PRO 102 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1wf1A5 PRO 102 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1wf1A5 PRO 102 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1wf1A5 PRO 102 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 1wf1A5 PRO 102 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 1wf1A5 PRO 102 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 1wf1A5 ASP 103 H -0.01 0.35 0.15 -0.55 8.40 8.34 1wf1A5 ASP 103 HA -0.01 0.07 0.65 -0.75 4.63 4.59 1wf1A5 ASP 103 HB2 -0.02 0.06 -0.26 -0.04 2.71 2.46 1wf1A5 ASP 103 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 1wf1A5 ARG 104 H -0.01 0.12 0.06 -0.55 8.46 8.08 1wf1A5 ARG 104 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 1wf1A5 ARG 104 HB2 -0.01 -0.03 -0.08 -0.04 1.90 1.74 1wf1A5 ARG 104 HB3 -0.01 0.11 0.17 -0.04 1.80 2.03 1wf1A5 ARG 104 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.55 1wf1A5 ARG 104 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1wf1A5 ARG 104 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1wf1A5 ARG 104 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1wf1A5 SER 105 H -0.01 0.11 -0.09 -0.55 8.46 7.92 1wf1A5 SER 105 HA -0.01 0.26 1.00 -0.75 4.49 4.99 1wf1A5 SER 105 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.87 1wf1A5 SER 105 HB3 -0.01 0.08 0.04 -0.04 3.93 4.01 1wf1A5 GLY 106 H -0.00 0.14 -0.07 -0.55 8.43 7.95 1wf1A5 GLY 106 HA2 -0.00 0.05 0.36 -0.51 4.01 3.90 1wf1A5 GLY 106 HA3 -0.00 -0.02 0.26 -0.51 4.01 3.74 1wf1A5 PRO 107 HA -0.00 0.19 0.51 -0.51 4.44 4.63 1wf1A5 PRO 107 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 1wf1A5 PRO 107 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1wf1A5 PRO 107 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 1wf1A5 PRO 107 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1wf1A5 PRO 107 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 1wf1A5 PRO 107 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 1wf1A5 SER 108 H -0.00 0.05 -0.01 -0.55 8.46 7.95 1wf1A5 SER 108 HA -0.00 -0.05 0.30 -0.75 4.49 3.99 1wf1A5 SER 108 HB2 -0.00 0.23 -0.02 -0.04 3.95 4.11 1wf1A5 SER 108 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 1wf1A5 SER 109 H -0.00 0.12 -0.02 -0.55 8.46 8.01 1wf1A5 SER 109 HA -0.00 0.25 0.96 -0.75 4.49 4.94 1wf1A5 SER 109 HB2 -0.00 -0.08 -0.07 -0.04 3.95 3.76 1wf1A5 SER 109 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 1wf1A5 GLY 110 H -0.00 0.21 -0.03 -0.55 8.43 8.07 1wf1A5 GLY 110 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 1wf1A5 GLY 110 HA3 -0.00 0.07 0.17 -0.51 4.01 3.73