============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 -4.387 -3.952 2.583 -99.200 -91.000 PHE 37 1.000 1.072 4.125 -3.903 -99.200 -91.000 TYR 40 0.840 1.913 10.151 -1.562 -99.200 -91.000 HIS 49 0.900 0.130 -9.846 -4.952 -99.200 -91.000 PHE 52 1.000 -4.287 -8.556 -2.126 -99.200 -91.000 PHE 54 1.000 0.435 -5.523 1.376 -99.200 -91.000 TYR 57 0.840 6.217 4.801 -0.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf2A4 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 1wf2A4 GLY 1 HA3 -0.00 -0.07 0.17 -0.51 4.01 3.60 1wf2A4 SER 2 H -0.00 0.16 -0.05 -0.55 8.46 8.02 1wf2A4 SER 2 HA -0.00 0.17 0.99 -0.75 4.49 4.90 1wf2A4 SER 2 HB2 -0.00 -0.07 -0.01 -0.04 3.95 3.83 1wf2A4 SER 2 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1wf2A4 SER 3 H -0.00 0.14 -0.08 -0.55 8.46 7.98 1wf2A4 SER 3 HA -0.00 0.05 0.25 -0.75 4.49 4.03 1wf2A4 SER 3 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 1wf2A4 SER 3 HB3 -0.00 0.04 0.07 -0.04 3.93 4.01 1wf2A4 GLY 4 H -0.00 0.05 0.13 -0.55 8.43 8.06 1wf2A4 GLY 4 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 1wf2A4 GLY 4 HA3 0.00 -0.10 0.36 -0.51 4.01 3.76 1wf2A4 SER 5 H 0.00 -0.07 0.16 -0.55 8.46 8.01 1wf2A4 SER 5 HA 0.00 -0.13 0.37 -0.75 4.49 3.98 1wf2A4 SER 5 HB2 -0.00 0.40 -0.41 -0.04 3.95 3.89 1wf2A4 SER 5 HB3 -0.00 -0.08 -0.03 -0.04 3.93 3.78 1wf2A4 SER 6 H 0.00 -0.04 0.06 -0.55 8.46 7.92 1wf2A4 SER 6 HA -0.00 0.27 0.77 -0.75 4.49 4.78 1wf2A4 SER 6 HB2 0.00 -0.08 -0.05 -0.04 3.95 3.78 1wf2A4 SER 6 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.82 1wf2A4 GLY 7 H 0.00 0.05 -0.06 -0.55 8.43 7.88 1wf2A4 GLY 7 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 1wf2A4 GLY 7 HA3 0.00 0.13 0.51 -0.51 4.01 4.14 1wf2A4 LYS 8 H 0.00 0.20 0.05 -0.55 8.42 8.12 1wf2A4 LYS 8 HA 0.00 0.19 0.89 -0.75 4.32 4.65 1wf2A4 LYS 8 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1wf2A4 LYS 8 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1wf2A4 LYS 8 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1wf2A4 LYS 8 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1wf2A4 LYS 8 HD2 0.00 -0.07 -0.27 -0.04 1.69 1.32 1wf2A4 LYS 8 HD3 0.00 0.10 -0.42 -0.04 1.68 1.32 1wf2A4 LYS 8 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 1wf2A4 LYS 8 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.81 1wf2A4 THR 9 H 0.00 0.23 0.10 -0.55 8.28 8.06 1wf2A4 THR 9 HA 0.00 0.07 0.52 -0.75 4.39 4.23 1wf2A4 THR 9 HB 0.00 0.03 0.05 -0.04 4.32 4.37 1wf2A4 THR 9 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1wf2A4 ASP 10 H 0.00 0.38 0.27 -0.55 8.40 8.50 1wf2A4 ASP 10 HA 0.00 0.24 0.91 -0.75 4.63 5.04 1wf2A4 ASP 10 HB2 0.01 -0.02 -0.08 -0.04 2.71 2.57 1wf2A4 ASP 10 HB3 0.01 0.01 -0.24 -0.04 2.70 2.43 1wf2A4 PRO 11 HA 0.00 0.13 0.56 -0.51 4.44 4.62 1wf2A4 PRO 11 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1wf2A4 PRO 11 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1wf2A4 PRO 11 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 1wf2A4 PRO 11 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1wf2A4 PRO 11 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1wf2A4 PRO 11 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 1wf2A4 ARG 12 H 0.01 0.24 0.01 -0.55 8.46 8.16 1wf2A4 ARG 12 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1wf2A4 ARG 12 HB2 0.01 0.19 -0.22 -0.04 1.90 1.83 1wf2A4 ARG 12 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.71 1wf2A4 ARG 12 HG2 0.01 -0.04 -0.18 -0.04 1.67 1.42 1wf2A4 ARG 12 HG3 0.01 0.05 0.08 -0.04 1.67 1.77 1wf2A4 ARG 12 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1wf2A4 ARG 12 HD3 0.01 0.08 -0.01 -0.04 3.22 3.26 1wf2A4 SER 13 H 0.01 0.01 0.05 -0.55 8.46 7.99 1wf2A4 SER 13 HA 0.01 0.23 0.88 -0.75 4.49 4.86 1wf2A4 SER 13 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1wf2A4 SER 13 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 1wf2A4 MET 14 H 0.02 0.10 0.01 -0.55 8.47 8.06 1wf2A4 MET 14 HA 0.03 0.16 0.67 -0.75 4.52 4.63 1wf2A4 MET 14 HB2 0.02 0.03 -0.22 -0.04 2.15 1.94 1wf2A4 MET 14 HB3 0.02 0.01 0.18 -0.04 2.03 2.20 1wf2A4 MET 14 HG2 0.03 -0.01 0.01 -0.04 2.63 2.61 1wf2A4 MET 14 HG3 0.03 0.03 0.06 -0.04 2.56 2.64 1wf2A4 MET 14 HE3 0.03 0.02 0.05 -0.04 2.10 2.15 1wf2A4 ASN 15 H 0.03 0.14 -0.12 -0.55 8.53 8.03 1wf2A4 ASN 15 HA 0.04 0.24 0.78 -0.75 4.76 5.07 1wf2A4 ASN 15 HB2 0.02 -0.12 0.05 -0.04 2.88 2.79 1wf2A4 ASN 15 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 1wf2A4 ASN 15 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1wf2A4 ASN 15 HD22 0.02 0.54 -0.09 -0.04 7.74 8.17 1wf2A4 SER 16 H 0.06 0.29 -0.12 -0.55 8.46 8.14 1wf2A4 SER 16 HA 0.06 0.15 1.00 -0.75 4.49 4.95 1wf2A4 SER 16 HB2 0.14 -0.02 -0.09 -0.04 3.95 3.95 1wf2A4 SER 16 HB3 0.07 -0.23 -0.82 -0.04 3.93 2.92 1wf2A4 ARG 17 H 0.09 0.26 0.13 -0.55 8.46 8.39 1wf2A4 ARG 17 HA 0.18 0.32 1.10 -0.75 4.34 5.19 1wf2A4 ARG 17 HB2 0.12 -0.02 -0.09 -0.04 1.90 1.86 1wf2A4 ARG 17 HB3 0.19 -0.05 -0.02 -0.04 1.80 1.88 1wf2A4 ARG 17 HG2 0.34 -0.00 0.07 -0.04 1.67 2.04 1wf2A4 ARG 17 HG3 0.15 0.06 0.02 -0.04 1.67 1.87 1wf2A4 ARG 17 HD2 0.14 0.01 -0.04 -0.04 3.22 3.30 1wf2A4 ARG 17 HD3 0.14 -0.01 -0.05 -0.04 3.22 3.26 1wf2A4 VAL 18 H 0.20 0.59 0.39 -0.55 8.24 8.87 1wf2A4 VAL 18 HA 0.05 0.10 0.94 -0.75 4.13 4.46 1wf2A4 VAL 18 HB 0.23 -0.06 0.12 -0.04 2.12 2.37 1wf2A4 VAL 18 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.84 1wf2A4 VAL 18 HG23 0.16 0.02 -0.28 -0.04 0.95 0.81 1wf2A4 PHE 19 H -0.04 0.53 0.21 -0.55 8.34 8.49 1wf2A4 PHE 19 HA -1.63 0.17 1.02 -0.75 4.62 3.42 1wf2A4 PHE 19 HB2 -0.52 -0.05 0.06 -0.04 3.15 2.60 1wf2A4 PHE 19 HB3 -0.24 0.29 0.27 -0.04 3.06 3.34 1wf2A4 PHE 19 HD2 -0.35 0.10 -0.12 -0.04 7.28 6.87 1wf2A4 PHE 19 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.21 1wf2A4 PHE 19 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 1wf2A4 ILE 20 H -0.18 0.58 0.35 -0.55 8.25 8.45 1wf2A4 ILE 20 HA -0.15 0.05 0.66 -0.75 4.18 3.99 1wf2A4 ILE 20 HB 0.00 -0.09 -0.03 -0.04 1.89 1.74 1wf2A4 ILE 20 HG12 0.12 0.01 -0.17 -0.04 1.49 1.42 1wf2A4 ILE 20 HG13 0.04 -0.08 -0.31 -0.04 1.21 0.81 1wf2A4 ILE 20 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.71 1wf2A4 ILE 20 HD13 -0.21 -0.01 -0.33 -0.04 0.88 0.28 1wf2A4 GLY 21 H -0.31 0.57 0.26 -0.55 8.43 8.39 1wf2A4 GLY 21 HA2 0.14 0.07 1.06 -0.51 4.01 4.77 1wf2A4 GLY 21 HA3 -0.29 0.13 0.44 -0.51 4.01 3.78 1wf2A4 ASN 22 H 0.10 0.30 0.31 -0.55 8.53 8.69 1wf2A4 ASN 22 HA 0.05 0.08 0.39 -0.75 4.76 4.52 1wf2A4 ASN 22 HB2 -0.02 -0.12 -0.20 -0.04 2.88 2.51 1wf2A4 ASN 22 HB3 0.00 0.10 0.42 -0.04 2.79 3.26 1wf2A4 ASN 22 HD21 0.00 0.47 0.19 -0.04 7.03 7.66 1wf2A4 ASN 22 HD22 0.01 -0.07 0.08 -0.04 7.74 7.72 1wf2A4 LEU 23 H 0.08 0.20 -0.32 -0.55 8.37 7.78 1wf2A4 LEU 23 HA 0.03 0.14 0.51 -0.75 4.35 4.28 1wf2A4 LEU 23 HB2 0.07 0.05 -0.29 -0.04 1.64 1.43 1wf2A4 LEU 23 HB3 0.04 -0.04 -0.17 -0.04 1.64 1.42 1wf2A4 LEU 23 HG 0.04 0.04 -0.21 -0.04 1.64 1.47 1wf2A4 LEU 23 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 1wf2A4 LEU 23 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.56 1wf2A4 ASN 24 H 0.02 0.29 0.07 -0.55 8.53 8.36 1wf2A4 ASN 24 HA 0.01 0.14 0.40 -0.75 4.76 4.56 1wf2A4 ASN 24 HB2 0.02 0.19 0.14 -0.04 2.88 3.19 1wf2A4 ASN 24 HB3 0.01 -0.13 0.22 -0.04 2.79 2.85 1wf2A4 ASN 24 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1wf2A4 ASN 24 HD22 0.01 0.07 -0.02 -0.04 7.74 7.75 1wf2A4 THR 25 H -0.00 0.78 -0.03 -0.55 8.28 8.47 1wf2A4 THR 25 HA -0.01 0.31 0.26 -0.75 4.39 4.19 1wf2A4 THR 25 HB -0.04 0.02 -0.04 -0.04 4.32 4.22 1wf2A4 THR 25 HG23 -0.03 -0.07 -0.14 -0.04 1.22 0.94 1wf2A4 LEU 26 H -0.00 -0.01 -0.67 -0.55 8.37 7.13 1wf2A4 LEU 26 HA -0.01 0.08 0.35 -0.75 4.35 4.02 1wf2A4 LEU 26 HB2 -0.00 -0.07 -0.00 -0.04 1.64 1.53 1wf2A4 LEU 26 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.63 1wf2A4 LEU 26 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 1wf2A4 LEU 26 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1wf2A4 LEU 26 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 1wf2A4 VAL 27 H 0.00 0.68 -0.34 -0.55 8.24 8.03 1wf2A4 VAL 27 HA 0.00 0.16 0.80 -0.75 4.13 4.33 1wf2A4 VAL 27 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1wf2A4 VAL 27 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 1wf2A4 VAL 27 HG23 0.00 -0.02 -0.23 -0.04 0.95 0.67 1wf2A4 VAL 28 H 0.01 0.68 0.13 -0.55 8.24 8.51 1wf2A4 VAL 28 HA 0.01 0.03 0.51 -0.75 4.13 3.92 1wf2A4 VAL 28 HB 0.01 -0.06 -0.29 -0.04 2.12 1.75 1wf2A4 VAL 28 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 1wf2A4 VAL 28 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1wf2A4 LYS 29 H 0.01 0.03 0.14 -0.55 8.42 8.04 1wf2A4 LYS 29 HA -0.02 0.36 0.84 -0.75 4.32 4.76 1wf2A4 LYS 29 HB2 -0.00 0.09 0.07 -0.04 1.87 1.99 1wf2A4 LYS 29 HB3 -0.01 -0.26 0.13 -0.04 1.79 1.61 1wf2A4 LYS 29 HG2 -0.01 0.22 -0.08 -0.04 1.46 1.54 1wf2A4 LYS 29 HG3 -0.01 0.08 -0.03 -0.04 1.46 1.47 1wf2A4 LYS 29 HD2 -0.01 0.10 0.03 -0.04 1.69 1.76 1wf2A4 LYS 29 HD3 -0.02 -0.13 0.09 -0.04 1.68 1.58 1wf2A4 LYS 29 HE2 -0.03 -0.10 0.11 -0.04 2.99 2.92 1wf2A4 LYS 29 HE3 -0.03 0.09 0.13 -0.04 2.99 3.14 1wf2A4 LYS 30 H -0.03 0.26 0.15 -0.55 8.42 8.24 1wf2A4 LYS 30 HA -0.06 0.16 0.47 -0.75 4.32 4.13 1wf2A4 LYS 30 HB2 -0.05 0.07 0.13 -0.04 1.87 1.97 1wf2A4 LYS 30 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1wf2A4 LYS 30 HG2 -0.07 0.05 -0.11 -0.04 1.46 1.30 1wf2A4 LYS 30 HG3 -0.08 -0.02 -0.07 -0.04 1.46 1.24 1wf2A4 LYS 30 HD2 -0.10 -0.10 -0.03 -0.04 1.69 1.42 1wf2A4 LYS 30 HD3 -0.07 0.05 0.03 -0.04 1.68 1.64 1wf2A4 LYS 30 HE2 -0.06 0.05 -0.14 -0.04 2.99 2.80 1wf2A4 LYS 30 HE3 -0.08 -0.04 0.07 -0.04 2.99 2.89 1wf2A4 SER 31 H -0.02 0.16 0.00 -0.55 8.46 8.06 1wf2A4 SER 31 HA -0.01 0.14 0.39 -0.75 4.49 4.26 1wf2A4 SER 31 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 1wf2A4 SER 31 HB3 0.00 0.08 -0.07 -0.04 3.93 3.91 1wf2A4 ASP 32 H 0.00 0.05 -0.69 -0.55 8.40 7.22 1wf2A4 ASP 32 HA 0.04 0.17 0.48 -0.75 4.63 4.56 1wf2A4 ASP 32 HB2 0.02 0.14 0.07 -0.04 2.71 2.90 1wf2A4 ASP 32 HB3 0.05 0.08 -0.03 -0.04 2.70 2.76 1wf2A4 VAL 33 H -0.01 0.28 -0.25 -0.55 8.24 7.71 1wf2A4 VAL 33 HA 0.18 0.14 0.60 -0.75 4.13 4.29 1wf2A4 VAL 33 HB -0.17 0.06 0.03 -0.04 2.12 1.99 1wf2A4 VAL 33 HG13 -0.93 -0.01 -0.07 -0.04 0.97 -0.08 1wf2A4 VAL 33 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 1wf2A4 GLU 34 H -0.01 0.16 -0.36 -0.55 8.60 7.85 1wf2A4 GLU 34 HA -0.05 0.15 0.64 -0.75 4.29 4.27 1wf2A4 GLU 34 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 1wf2A4 GLU 34 HB3 -0.02 0.02 -0.08 -0.04 1.99 1.88 1wf2A4 GLU 34 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.17 1wf2A4 GLU 34 HG3 -0.10 -0.02 -0.14 -0.04 2.34 2.04 1wf2A4 ALA 35 H 0.06 0.44 -0.12 -0.55 8.40 8.23 1wf2A4 ALA 35 HA 0.05 0.13 0.58 -0.75 4.34 4.34 1wf2A4 ALA 35 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1wf2A4 ILE 36 H 0.17 0.28 -0.25 -0.55 8.25 7.90 1wf2A4 ILE 36 HA 0.08 0.10 0.42 -0.75 4.18 4.03 1wf2A4 ILE 36 HB 0.36 0.06 0.17 -0.04 1.89 2.44 1wf2A4 ILE 36 HG12 0.07 -0.03 0.03 -0.04 1.49 1.52 1wf2A4 ILE 36 HG13 0.10 -0.08 0.13 -0.04 1.21 1.31 1wf2A4 ILE 36 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.88 1wf2A4 ILE 36 HD13 0.12 -0.08 -0.02 -0.04 0.88 0.86 1wf2A4 PHE 37 H 0.50 0.13 -0.70 -0.55 8.34 7.71 1wf2A4 PHE 37 HA 0.44 0.09 0.63 -0.75 4.62 5.02 1wf2A4 PHE 37 HB2 -0.01 0.21 0.05 -0.04 3.15 3.35 1wf2A4 PHE 37 HB3 -0.03 -0.07 -0.05 -0.04 3.06 2.87 1wf2A4 PHE 37 HD2 0.18 -0.13 -0.09 -0.04 7.28 7.20 1wf2A4 PHE 37 HE2 0.05 -0.04 -0.11 -0.04 7.38 7.23 1wf2A4 PHE 37 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.13 1wf2A4 SER 38 H 0.16 0.04 -0.68 -0.55 8.46 7.43 1wf2A4 SER 38 HA 0.05 0.15 0.45 -0.75 4.49 4.38 1wf2A4 SER 38 HB2 0.03 0.05 0.19 -0.04 3.95 4.18 1wf2A4 SER 38 HB3 0.05 0.05 0.26 -0.04 3.93 4.25 1wf2A4 LYS 39 H 0.06 0.18 -0.52 -0.55 8.42 7.59 1wf2A4 LYS 39 HA -0.00 0.09 0.50 -0.75 4.32 4.16 1wf2A4 LYS 39 HB2 -0.12 -0.02 0.01 -0.04 1.87 1.70 1wf2A4 LYS 39 HB3 -0.06 0.02 0.03 -0.04 1.79 1.75 1wf2A4 LYS 39 HG2 -0.17 0.15 0.05 -0.04 1.46 1.45 1wf2A4 LYS 39 HG3 -0.54 -0.01 -0.16 -0.04 1.46 0.71 1wf2A4 LYS 39 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.49 1wf2A4 LYS 39 HD3 -0.22 0.07 0.07 -0.04 1.68 1.57 1wf2A4 LYS 39 HE2 -0.50 -0.01 -0.07 -0.04 2.99 2.38 1wf2A4 LYS 39 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.69 1wf2A4 TYR 40 H 0.15 0.11 -0.23 -0.55 8.29 7.77 1wf2A4 TYR 40 HA 0.04 0.03 0.35 -0.75 4.56 4.23 1wf2A4 TYR 40 HB2 0.27 0.12 0.12 -0.04 3.06 3.53 1wf2A4 TYR 40 HB3 0.09 -0.01 0.08 -0.04 2.98 3.10 1wf2A4 TYR 40 HD2 -0.15 0.04 0.04 -0.04 7.15 7.03 1wf2A4 TYR 40 HE2 -0.17 0.05 -0.05 -0.04 6.85 6.65 1wf2A4 GLY 41 H 0.24 0.23 -1.05 -0.55 8.43 7.30 1wf2A4 GLY 41 HA2 0.17 0.01 0.21 -0.51 4.01 3.89 1wf2A4 GLY 41 HA3 0.42 -0.03 0.56 -0.51 4.01 4.45 1wf2A4 LYS 42 H 0.13 0.03 0.15 -0.55 8.42 8.17 1wf2A4 LYS 42 HA 0.01 0.17 0.63 -0.75 4.32 4.38 1wf2A4 LYS 42 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1wf2A4 LYS 42 HB3 0.05 -0.11 0.14 -0.04 1.79 1.84 1wf2A4 LYS 42 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.31 1wf2A4 LYS 42 HG3 0.00 0.13 -0.09 -0.04 1.46 1.46 1wf2A4 LYS 42 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1wf2A4 LYS 42 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 1wf2A4 LYS 42 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1wf2A4 LYS 42 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1wf2A4 ILE 43 H -0.05 0.19 0.18 -0.55 8.25 8.01 1wf2A4 ILE 43 HA -0.17 0.18 0.82 -0.75 4.18 4.26 1wf2A4 ILE 43 HB -0.10 0.01 0.05 -0.04 1.89 1.81 1wf2A4 ILE 43 HG12 -0.58 -0.07 -0.30 -0.04 1.49 0.50 1wf2A4 ILE 43 HG13 -0.28 0.18 -0.33 -0.04 1.21 0.74 1wf2A4 ILE 43 HG23 -0.11 -0.04 -0.20 -0.04 0.93 0.54 1wf2A4 ILE 43 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.59 1wf2A4 VAL 44 H -0.02 0.94 0.37 -0.55 8.24 8.98 1wf2A4 VAL 44 HA -0.00 0.17 0.89 -0.75 4.13 4.43 1wf2A4 VAL 44 HB 0.02 -0.02 0.05 -0.04 2.12 2.12 1wf2A4 VAL 44 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 1wf2A4 VAL 44 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 1wf2A4 GLY 45 H -0.01 0.25 0.22 -0.55 8.43 8.34 1wf2A4 GLY 45 HA2 -0.00 0.14 0.71 -0.51 4.01 4.34 1wf2A4 GLY 45 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 1wf2A4 CYS 46 H -0.02 0.29 0.16 -0.55 8.50 8.38 1wf2A4 CYS 46 HA 0.01 0.31 1.13 -0.75 4.58 5.27 1wf2A4 CYS 46 HB2 -0.11 0.04 0.05 -0.04 2.97 2.91 1wf2A4 CYS 46 HB3 -0.10 -0.07 -0.08 -0.04 2.97 2.69 1wf2A4 SER 47 H 0.04 0.89 0.45 -0.55 8.46 9.29 1wf2A4 SER 47 HA -0.09 0.13 0.78 -0.75 4.49 4.55 1wf2A4 SER 47 HB2 0.15 -0.05 -0.02 -0.04 3.95 3.99 1wf2A4 SER 47 HB3 -0.10 0.03 0.04 -0.04 3.93 3.85 1wf2A4 VAL 48 H -0.27 0.26 0.15 -0.55 8.24 7.83 1wf2A4 VAL 48 HA -0.06 0.16 1.17 -0.75 4.13 4.65 1wf2A4 VAL 48 HB -0.11 -0.03 0.09 -0.04 2.12 2.02 1wf2A4 VAL 48 HG13 -0.06 0.06 -0.17 -0.04 0.97 0.76 1wf2A4 VAL 48 HG23 -0.08 -0.05 -0.30 -0.04 0.95 0.48 1wf2A4 HIS 49 H -0.03 0.72 0.32 -0.55 8.41 8.88 1wf2A4 HIS 49 HA -0.13 0.15 1.02 -0.75 4.63 4.92 1wf2A4 HIS 49 HB2 -0.91 -0.02 -0.05 -0.04 3.26 2.24 1wf2A4 HIS 49 HB3 -0.29 0.05 -0.01 -0.04 3.20 2.90 1wf2A4 HIS 49 HD2 0.49 0.01 -0.23 -0.04 6.97 7.19 1wf2A4 HIS 49 HE1 0.02 0.03 -0.07 -0.04 7.75 7.68 1wf2A4 LYS 50 H -0.09 0.16 0.12 -0.55 8.42 8.06 1wf2A4 LYS 50 HA -0.09 -0.04 0.37 -0.75 4.32 3.81 1wf2A4 LYS 50 HB2 -0.06 0.00 0.19 -0.04 1.87 1.96 1wf2A4 LYS 50 HB3 -0.07 0.04 0.16 -0.04 1.79 1.88 1wf2A4 LYS 50 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 1wf2A4 LYS 50 HG3 -0.04 0.02 0.01 -0.04 1.46 1.42 1wf2A4 LYS 50 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1wf2A4 LYS 50 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1wf2A4 LYS 50 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 1wf2A4 LYS 50 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1wf2A4 GLY 51 H -0.09 0.10 0.30 -0.55 8.43 8.19 1wf2A4 GLY 51 HA2 0.01 -0.04 0.43 -0.51 4.01 3.89 1wf2A4 GLY 51 HA3 -0.09 0.18 0.88 -0.51 4.01 4.47 1wf2A4 PHE 52 H -0.47 1.04 0.28 -0.55 8.34 8.64 1wf2A4 PHE 52 HA 0.12 -0.09 0.72 -0.75 4.62 4.61 1wf2A4 PHE 52 HB2 0.43 0.16 0.30 -0.04 3.15 3.99 1wf2A4 PHE 52 HB3 0.30 -0.02 0.03 -0.04 3.06 3.33 1wf2A4 PHE 52 HD2 0.30 0.00 -0.29 -0.04 7.28 7.24 1wf2A4 PHE 52 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1wf2A4 PHE 52 HZ -0.08 0.00 -0.09 -0.04 7.32 7.11 1wf2A4 ALA 53 H 0.47 1.07 0.53 -0.55 8.40 9.92 1wf2A4 ALA 53 HA 0.38 -0.02 0.72 -0.75 4.34 4.66 1wf2A4 ALA 53 HB3 0.03 0.00 0.06 -0.04 1.41 1.47 1wf2A4 PHE 54 H 0.25 0.99 0.53 -0.55 8.34 9.56 1wf2A4 PHE 54 HA 0.14 0.25 1.18 -0.75 4.62 5.43 1wf2A4 PHE 54 HB2 0.15 -0.06 0.07 -0.04 3.15 3.26 1wf2A4 PHE 54 HB3 0.08 0.02 -0.02 -0.04 3.06 3.11 1wf2A4 PHE 54 HD2 0.15 -0.08 -0.22 -0.04 7.28 7.09 1wf2A4 PHE 54 HE2 -0.32 -0.01 -0.09 -0.04 7.38 6.92 1wf2A4 PHE 54 HZ -0.51 0.02 -0.05 -0.04 7.32 6.73 1wf2A4 VAL 55 H 0.10 0.54 0.44 -0.55 8.24 8.78 1wf2A4 VAL 55 HA -0.01 0.18 1.16 -0.75 4.13 4.71 1wf2A4 VAL 55 HB 0.11 -0.05 0.04 -0.04 2.12 2.18 1wf2A4 VAL 55 HG13 -0.18 -0.02 -0.18 -0.04 0.97 0.55 1wf2A4 VAL 55 HG23 -0.54 0.01 -0.27 -0.04 0.95 0.11 1wf2A4 GLN 56 H -0.01 0.22 0.19 -0.55 8.47 8.32 1wf2A4 GLN 56 HA 0.19 0.18 1.08 -0.75 4.36 5.06 1wf2A4 GLN 56 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 1wf2A4 GLN 56 HB3 0.05 -0.17 0.36 -0.04 2.02 2.22 1wf2A4 GLN 56 HG2 0.06 -0.11 -0.02 -0.04 2.40 2.29 1wf2A4 GLN 56 HG3 0.10 0.23 -0.06 -0.04 2.39 2.63 1wf2A4 GLN 56 HE21 0.07 0.01 0.01 -0.04 6.97 7.02 1wf2A4 GLN 56 HE22 0.06 -0.17 -0.08 -0.04 7.69 7.46 1wf2A4 TYR 57 H 0.45 0.10 -0.02 -0.55 8.29 8.27 1wf2A4 TYR 57 HA 0.07 0.32 0.67 -0.75 4.56 4.86 1wf2A4 TYR 57 HB2 0.06 0.06 0.09 -0.04 3.06 3.23 1wf2A4 TYR 57 HB3 0.06 -0.16 0.06 -0.04 2.98 2.91 1wf2A4 TYR 57 HD2 0.10 -0.08 -0.27 -0.04 7.15 6.85 1wf2A4 TYR 57 HE2 0.23 -0.02 -0.33 -0.04 6.85 6.69 1wf2A4 VAL 58 H 0.16 0.36 0.24 -0.55 8.24 8.44 1wf2A4 VAL 58 HA 0.07 0.10 0.42 -0.75 4.13 3.96 1wf2A4 VAL 58 HB 0.09 -0.08 0.19 -0.04 2.12 2.28 1wf2A4 VAL 58 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1wf2A4 VAL 58 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 1wf2A4 ASN 59 H 0.15 0.04 -0.09 -0.55 8.53 8.08 1wf2A4 ASN 59 HA 0.06 0.34 0.89 -0.75 4.76 5.29 1wf2A4 ASN 59 HB2 0.05 -0.12 -0.03 -0.04 2.88 2.73 1wf2A4 ASN 59 HB3 0.03 -0.07 0.12 -0.04 2.79 2.83 1wf2A4 ASN 59 HD21 0.06 -0.04 -0.02 -0.04 7.03 6.99 1wf2A4 ASN 59 HD22 0.05 0.09 -0.06 -0.04 7.74 7.77 1wf2A4 GLU 60 H 0.02 0.20 0.10 -0.55 8.60 8.37 1wf2A4 GLU 60 HA 0.01 0.13 0.68 -0.75 4.29 4.36 1wf2A4 GLU 60 HB2 0.02 0.04 0.04 -0.04 2.09 2.14 1wf2A4 GLU 60 HB3 0.00 -0.02 0.13 -0.04 1.99 2.05 1wf2A4 GLU 60 HG2 -0.02 -0.11 -0.04 -0.04 2.34 2.13 1wf2A4 GLU 60 HG3 0.01 0.12 0.25 -0.04 2.34 2.68 1wf2A4 ARG 61 H -0.01 0.12 0.07 -0.55 8.46 8.10 1wf2A4 ARG 61 HA -0.04 0.10 0.30 -0.75 4.34 3.95 1wf2A4 ARG 61 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 1wf2A4 ARG 61 HB3 -0.01 0.10 -0.02 -0.04 1.80 1.84 1wf2A4 ARG 61 HG2 -0.01 0.02 0.05 -0.04 1.67 1.70 1wf2A4 ARG 61 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.66 1wf2A4 ARG 61 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1wf2A4 ARG 61 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 1wf2A4 ASN 62 H -0.02 -0.08 -0.66 -0.55 8.53 7.22 1wf2A4 ASN 62 HA -0.04 0.19 0.43 -0.75 4.76 4.58 1wf2A4 ASN 62 HB2 0.09 -0.04 -0.00 -0.04 2.88 2.88 1wf2A4 ASN 62 HB3 0.18 0.22 0.10 -0.04 2.79 3.25 1wf2A4 ASN 62 HD21 0.17 -0.06 0.13 -0.04 7.03 7.23 1wf2A4 ASN 62 HD22 0.09 0.04 0.04 -0.04 7.74 7.86 1wf2A4 ALA 63 H -0.22 0.19 -0.17 -0.55 8.40 7.65 1wf2A4 ALA 63 HA -1.68 0.02 0.34 -0.75 4.34 2.26 1wf2A4 ALA 63 HB3 -0.05 0.02 0.08 -0.04 1.41 1.43 1wf2A4 ARG 64 H -0.15 0.58 0.03 -0.55 8.46 8.37 1wf2A4 ARG 64 HA -0.13 -0.05 0.26 -0.75 4.34 3.67 1wf2A4 ARG 64 HB2 -0.07 -0.04 0.04 -0.04 1.90 1.79 1wf2A4 ARG 64 HB3 -0.08 0.06 -0.01 -0.04 1.80 1.72 1wf2A4 ARG 64 HG2 -0.08 0.07 -0.33 -0.04 1.67 1.29 1wf2A4 ARG 64 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.54 1wf2A4 ARG 64 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1wf2A4 ARG 64 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 1wf2A4 ALA 65 H -0.22 0.23 -1.01 -0.55 8.40 6.86 1wf2A4 ALA 65 HA -0.09 0.00 0.37 -0.75 4.34 3.87 1wf2A4 ALA 65 HB3 -0.02 0.02 0.22 -0.04 1.41 1.59 1wf2A4 ALA 66 H -0.56 0.48 0.12 -0.55 8.40 7.89 1wf2A4 ALA 66 HA -2.03 -0.04 0.53 -0.75 4.34 2.05 1wf2A4 ALA 66 HB3 -0.79 0.03 0.10 -0.04 1.41 0.71 1wf2A4 VAL 67 H -0.30 0.53 -0.14 -0.55 8.24 7.78 1wf2A4 VAL 67 HA -0.14 -0.10 0.15 -0.75 4.13 3.28 1wf2A4 VAL 67 HB -0.13 0.11 -0.01 -0.04 2.12 2.05 1wf2A4 VAL 67 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.78 1wf2A4 VAL 67 HG23 -0.06 -0.06 -0.21 -0.04 0.95 0.58 1wf2A4 ALA 68 H -0.22 0.29 -0.91 -0.55 8.40 7.00 1wf2A4 ALA 68 HA -0.09 0.08 0.74 -0.75 4.34 4.31 1wf2A4 ALA 68 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 1wf2A4 GLY 69 H -0.30 0.22 0.19 -0.55 8.43 8.00 1wf2A4 GLY 69 HA2 -0.00 0.08 0.61 -0.51 4.01 4.19 1wf2A4 GLY 69 HA3 0.04 -0.14 0.36 -0.51 4.01 3.76 1wf2A4 GLU 70 H -0.61 -0.05 0.20 -0.55 8.60 7.59 1wf2A4 GLU 70 HA -0.08 -0.04 0.24 -0.75 4.29 3.66 1wf2A4 GLU 70 HB2 -0.56 -0.04 -0.05 -0.04 2.09 1.41 1wf2A4 GLU 70 HB3 -0.18 -0.04 -0.12 -0.04 1.99 1.60 1wf2A4 GLU 70 HG2 -0.36 0.04 -0.03 -0.04 2.34 1.95 1wf2A4 GLU 70 HG3 -1.81 -0.06 -0.10 -0.04 2.34 0.33 1wf2A4 ASP 71 H -0.15 0.09 -0.29 -0.55 8.40 7.50 1wf2A4 ASP 71 HA -0.07 -0.06 0.41 -0.75 4.63 4.16 1wf2A4 ASP 71 HB2 -0.10 -0.15 0.19 -0.04 2.71 2.61 1wf2A4 ASP 71 HB3 -0.10 0.31 0.01 -0.04 2.70 2.87 1wf2A4 GLY 72 H -0.03 0.15 0.43 -0.55 8.43 8.43 1wf2A4 GLY 72 HA2 -0.02 -0.11 0.33 -0.51 4.01 3.70 1wf2A4 GLY 72 HA3 -0.03 0.22 0.92 -0.51 4.01 4.62 1wf2A4 ARG 73 H -0.01 0.02 0.33 -0.55 8.46 8.25 1wf2A4 ARG 73 HA 0.00 0.21 0.98 -0.75 4.34 4.78 1wf2A4 ARG 73 HB2 0.00 0.37 0.13 -0.04 1.90 2.36 1wf2A4 ARG 73 HB3 0.02 -0.16 -0.02 -0.04 1.80 1.61 1wf2A4 ARG 73 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1wf2A4 ARG 73 HG3 0.01 0.10 -0.02 -0.04 1.67 1.72 1wf2A4 ARG 73 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1wf2A4 ARG 73 HD3 0.03 -0.07 -0.11 -0.04 3.22 3.04 1wf2A4 MET 74 H 0.01 0.20 0.10 -0.55 8.47 8.23 1wf2A4 MET 74 HA 0.01 0.30 0.47 -0.75 4.52 4.54 1wf2A4 MET 74 HB2 0.00 0.05 0.07 -0.04 2.15 2.23 1wf2A4 MET 74 HB3 0.01 -0.05 0.07 -0.04 2.03 2.01 1wf2A4 MET 74 HG2 0.01 -0.11 -0.56 -0.04 2.63 1.92 1wf2A4 MET 74 HG3 0.00 -0.01 -0.40 -0.04 2.56 2.11 1wf2A4 MET 74 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1wf2A4 ILE 75 H 0.02 0.79 0.34 -0.55 8.25 8.85 1wf2A4 ILE 75 HA 0.02 0.15 0.98 -0.75 4.18 4.59 1wf2A4 ILE 75 HB 0.04 0.05 -0.06 -0.04 1.89 1.88 1wf2A4 ILE 75 HG12 0.05 -0.07 -0.07 -0.04 1.49 1.36 1wf2A4 ILE 75 HG13 0.03 -0.02 0.03 -0.04 1.21 1.22 1wf2A4 ILE 75 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1wf2A4 ILE 75 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 1wf2A4 ALA 76 H 0.02 0.25 0.10 -0.55 8.40 8.22 1wf2A4 ALA 76 HA 0.01 0.06 0.33 -0.75 4.34 3.98 1wf2A4 ALA 76 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1wf2A4 GLY 77 H 0.01 0.04 -0.78 -0.55 8.43 7.16 1wf2A4 GLY 77 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 1wf2A4 GLY 77 HA3 0.01 0.22 0.77 -0.51 4.01 4.50 1wf2A4 GLN 78 H 0.01 0.25 -0.26 -0.55 8.47 7.93 1wf2A4 GLN 78 HA 0.01 0.23 0.96 -0.75 4.36 4.80 1wf2A4 GLN 78 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 1wf2A4 GLN 78 HB3 0.01 0.08 0.05 -0.04 2.02 2.11 1wf2A4 GLN 78 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 1wf2A4 GLN 78 HG3 0.01 -0.01 -0.45 -0.04 2.39 1.89 1wf2A4 GLN 78 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.81 1wf2A4 GLN 78 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.56 1wf2A4 VAL 79 H 0.00 0.14 0.14 -0.55 8.24 7.97 1wf2A4 VAL 79 HA 0.00 0.31 0.62 -0.75 4.13 4.30 1wf2A4 VAL 79 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 1wf2A4 VAL 79 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 1wf2A4 VAL 79 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 1wf2A4 LEU 80 H 0.00 0.48 0.35 -0.55 8.37 8.66 1wf2A4 LEU 80 HA -0.00 0.23 0.71 -0.75 4.35 4.53 1wf2A4 LEU 80 HB2 0.02 -0.08 0.11 -0.04 1.64 1.65 1wf2A4 LEU 80 HB3 0.03 0.02 -0.07 -0.04 1.64 1.57 1wf2A4 LEU 80 HG 0.03 0.12 0.13 -0.04 1.64 1.88 1wf2A4 LEU 80 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 1wf2A4 LEU 80 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1wf2A4 ASP 81 H -0.06 0.34 0.05 -0.55 8.40 8.18 1wf2A4 ASP 81 HA -0.09 0.15 0.75 -0.75 4.63 4.68 1wf2A4 ASP 81 HB2 -0.10 -0.11 0.04 -0.04 2.71 2.50 1wf2A4 ASP 81 HB3 -0.16 0.04 0.01 -0.04 2.70 2.55 1wf2A4 ILE 82 H -0.12 0.27 0.24 -0.55 8.25 8.08 1wf2A4 ILE 82 HA -0.35 0.40 1.15 -0.75 4.18 4.63 1wf2A4 ILE 82 HB -0.09 0.03 -0.01 -0.04 1.89 1.78 1wf2A4 ILE 82 HG12 -0.05 -0.04 -0.39 -0.04 1.49 0.96 1wf2A4 ILE 82 HG13 -0.04 0.12 -0.32 -0.04 1.21 0.92 1wf2A4 ILE 82 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1wf2A4 ILE 82 HD13 0.18 -0.01 -0.20 -0.04 0.88 0.80 1wf2A4 ASN 83 H -0.21 0.36 0.25 -0.55 8.53 8.38 1wf2A4 ASN 83 HA -0.07 0.18 0.63 -0.75 4.76 4.74 1wf2A4 ASN 83 HB2 -0.01 0.09 0.03 -0.04 2.88 2.95 1wf2A4 ASN 83 HB3 -0.09 0.13 -0.17 -0.04 2.79 2.63 1wf2A4 ASN 83 HD21 0.09 0.15 -0.22 -0.04 7.03 7.01 1wf2A4 ASN 83 HD22 0.34 -0.07 -0.17 -0.04 7.74 7.80 1wf2A4 LEU 84 H -0.02 0.22 0.14 -0.55 8.37 8.16 1wf2A4 LEU 84 HA 0.02 0.05 0.57 -0.75 4.35 4.23 1wf2A4 LEU 84 HB2 -0.02 0.05 0.18 -0.04 1.64 1.81 1wf2A4 LEU 84 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1wf2A4 LEU 84 HG -0.04 -0.05 0.00 -0.04 1.64 1.51 1wf2A4 LEU 84 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1wf2A4 LEU 84 HD23 0.02 -0.01 0.12 -0.04 0.89 0.97 1wf2A4 ALA 85 H 0.09 0.21 0.09 -0.55 8.40 8.24 1wf2A4 ALA 85 HA 0.12 0.09 0.33 -0.75 4.34 4.13 1wf2A4 ALA 85 HB3 0.19 -0.01 0.04 -0.04 1.41 1.59 1wf2A4 ALA 86 H 0.06 0.39 0.16 -0.55 8.40 8.45 1wf2A4 ALA 86 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1wf2A4 ALA 86 HB3 0.02 -0.02 -0.15 -0.04 1.41 1.23 1wf2A4 GLU 87 H 0.02 0.24 0.11 -0.55 8.60 8.42 1wf2A4 GLU 87 HA 0.02 0.26 1.00 -0.75 4.29 4.82 1wf2A4 GLU 87 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1wf2A4 GLU 87 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1wf2A4 GLU 87 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1wf2A4 GLU 87 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 1wf2A4 PRO 88 HA 0.05 0.14 0.43 -0.51 4.44 4.55 1wf2A4 PRO 88 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 1wf2A4 PRO 88 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1wf2A4 PRO 88 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1wf2A4 PRO 88 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1wf2A4 PRO 88 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1wf2A4 PRO 88 HD3 0.02 0.49 0.24 -0.04 3.65 4.36 1wf2A4 LYS 89 H 0.01 0.02 -0.43 -0.55 8.42 7.46 1wf2A4 LYS 89 HA 0.00 0.00 0.16 -0.75 4.32 3.73 1wf2A4 LYS 89 HB2 0.00 0.12 -0.19 -0.04 1.87 1.76 1wf2A4 LYS 89 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 1wf2A4 LYS 89 HG2 0.00 -0.10 -0.10 -0.04 1.46 1.22 1wf2A4 LYS 89 HG3 -0.00 0.07 -0.08 -0.04 1.46 1.41 1wf2A4 LYS 89 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1wf2A4 LYS 89 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1wf2A4 LYS 89 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1wf2A4 LYS 89 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1wf2A4 VAL 90 H 0.01 0.05 -0.34 -0.55 8.24 7.42 1wf2A4 VAL 90 HA 0.01 0.15 0.87 -0.75 4.13 4.41 1wf2A4 VAL 90 HB 0.02 0.07 -0.11 -0.04 2.12 2.05 1wf2A4 VAL 90 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1wf2A4 VAL 90 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1wf2A4 ASN 91 H 0.01 0.15 0.09 -0.55 8.53 8.23 1wf2A4 ASN 91 HA 0.00 -0.01 0.37 -0.75 4.76 4.37 1wf2A4 ASN 91 HB2 0.01 -0.05 -0.15 -0.04 2.88 2.65 1wf2A4 ASN 91 HB3 0.00 0.11 0.18 -0.04 2.79 3.05 1wf2A4 ASN 91 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1wf2A4 ASN 91 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1wf2A4 ARG 92 H 0.00 0.23 0.03 -0.55 8.46 8.17 1wf2A4 ARG 92 HA 0.00 0.06 0.36 -0.75 4.34 4.01 1wf2A4 ARG 92 HB2 0.00 -0.00 -0.68 -0.04 1.90 1.18 1wf2A4 ARG 92 HB3 0.00 -0.05 -0.22 -0.04 1.80 1.49 1wf2A4 ARG 92 HG2 0.00 -0.09 0.05 -0.04 1.67 1.59 1wf2A4 ARG 92 HG3 0.00 0.25 0.18 -0.04 1.67 2.06 1wf2A4 ARG 92 HD2 0.00 -0.07 -0.09 -0.04 3.22 3.02 1wf2A4 ARG 92 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1wf2A4 SER 93 H 0.00 0.21 -0.03 -0.55 8.46 8.10 1wf2A4 SER 93 HA -0.00 0.13 0.69 -0.75 4.49 4.56 1wf2A4 SER 93 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 1wf2A4 SER 93 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 1wf2A4 GLY 94 H -0.00 0.13 0.04 -0.55 8.43 8.04 1wf2A4 GLY 94 HA2 -0.00 0.16 0.65 -0.51 4.01 4.31 1wf2A4 GLY 94 HA3 -0.00 0.02 0.26 -0.51 4.01 3.77 1wf2A4 PRO 95 HA -0.00 0.04 0.52 -0.51 4.44 4.49 1wf2A4 PRO 95 HB2 -0.00 0.18 -0.06 -0.04 2.28 2.36 1wf2A4 PRO 95 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1wf2A4 PRO 95 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 1wf2A4 PRO 95 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1wf2A4 PRO 95 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 1wf2A4 PRO 95 HD3 -0.00 0.16 0.24 -0.04 3.65 4.01 1wf2A4 SER 96 H -0.00 0.08 0.14 -0.55 8.46 8.12 1wf2A4 SER 96 HA -0.00 0.01 0.34 -0.75 4.49 4.09 1wf2A4 SER 96 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 1wf2A4 SER 96 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1wf2A4 SER 97 H -0.00 0.05 0.12 -0.55 8.46 8.08 1wf2A4 SER 97 HA -0.00 -0.08 0.39 -0.75 4.49 4.05 1wf2A4 SER 97 HB2 -0.00 -0.06 -0.15 -0.04 3.95 3.70 1wf2A4 SER 97 HB3 -0.00 0.13 0.15 -0.04 3.93 4.16 1wf2A4 GLY 98 H -0.00 0.03 -0.02 -0.55 8.43 7.90 1wf2A4 GLY 98 HA2 -0.00 0.24 0.40 -0.51 4.01 4.14 1wf2A4 GLY 98 HA3 -0.00 0.03 0.14 -0.51 4.01 3.66