============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 19 1.000 3.425 -4.329 1.228 -99.200 -91.000 HIS 51 0.900 -0.170 4.346 8.022 -99.200 -91.000 HIS 61 0.900 1.179 4.681 -9.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfyA5 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 1wfyA5 GLY 1 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.59 1wfyA5 SER 2 H -0.00 -0.04 0.06 -0.55 8.46 7.93 1wfyA5 SER 2 HA 0.00 0.16 0.66 -0.75 4.49 4.55 1wfyA5 SER 2 HB2 0.00 -0.12 -0.07 -0.04 3.95 3.71 1wfyA5 SER 2 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 1wfyA5 SER 3 H -0.00 0.01 0.15 -0.55 8.46 8.07 1wfyA5 SER 3 HA -0.00 0.02 0.40 -0.75 4.49 4.16 1wfyA5 SER 3 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 1wfyA5 SER 3 HB3 -0.00 -0.07 -0.12 -0.04 3.93 3.70 1wfyA5 GLY 4 H -0.00 0.05 0.13 -0.55 8.43 8.06 1wfyA5 GLY 4 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 1wfyA5 GLY 4 HA3 0.00 0.25 0.84 -0.51 4.01 4.60 1wfyA5 SER 5 H 0.00 0.32 0.23 -0.55 8.46 8.47 1wfyA5 SER 5 HA 0.00 0.10 0.40 -0.75 4.49 4.23 1wfyA5 SER 5 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1wfyA5 SER 5 HB3 -0.00 0.22 0.12 -0.04 3.93 4.23 1wfyA5 SER 6 H 0.00 0.35 0.24 -0.55 8.46 8.50 1wfyA5 SER 6 HA 0.00 0.08 0.43 -0.75 4.49 4.25 1wfyA5 SER 6 HB2 0.00 -0.05 -0.33 -0.04 3.95 3.53 1wfyA5 SER 6 HB3 0.00 0.00 -0.04 -0.04 3.93 3.85 1wfyA5 GLY 7 H 0.00 0.27 0.16 -0.55 8.43 8.32 1wfyA5 GLY 7 HA2 0.00 0.11 0.65 -0.51 4.01 4.26 1wfyA5 GLY 7 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 1wfyA5 ASP 8 H 0.00 0.26 0.06 -0.55 8.40 8.17 1wfyA5 ASP 8 HA 0.00 0.07 0.52 -0.75 4.63 4.47 1wfyA5 ASP 8 HB2 0.00 -0.02 -0.36 -0.04 2.71 2.28 1wfyA5 ASP 8 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 1wfyA5 GLN 9 H 0.00 0.32 0.19 -0.55 8.47 8.44 1wfyA5 GLN 9 HA 0.00 0.08 0.40 -0.75 4.36 4.09 1wfyA5 GLN 9 HB2 0.00 0.02 0.14 -0.04 2.15 2.28 1wfyA5 GLN 9 HB3 0.00 0.23 0.05 -0.04 2.02 2.26 1wfyA5 GLN 9 HG2 0.00 -0.11 -0.27 -0.04 2.40 1.98 1wfyA5 GLN 9 HG3 0.00 0.01 -0.33 -0.04 2.39 2.03 1wfyA5 GLN 9 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.79 1wfyA5 GLN 9 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 1wfyA5 GLU 10 H 0.00 0.25 0.20 -0.55 8.60 8.50 1wfyA5 GLU 10 HA 0.00 0.20 0.98 -0.75 4.29 4.72 1wfyA5 GLU 10 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1wfyA5 GLU 10 HB3 0.00 0.07 0.05 -0.04 1.99 2.08 1wfyA5 GLU 10 HG2 0.00 0.10 -0.57 -0.04 2.34 1.84 1wfyA5 GLU 10 HG3 0.00 -0.03 -0.15 -0.04 2.34 2.12 1wfyA5 VAL 11 H 0.00 0.33 0.19 -0.55 8.24 8.22 1wfyA5 VAL 11 HA 0.00 0.12 0.78 -0.75 4.13 4.28 1wfyA5 VAL 11 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 1wfyA5 VAL 11 HG13 0.00 -0.03 -0.29 -0.04 0.97 0.61 1wfyA5 VAL 11 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 1wfyA5 ARG 12 H 0.00 0.07 0.15 -0.55 8.46 8.13 1wfyA5 ARG 12 HA 0.00 -0.05 0.39 -0.75 4.34 3.93 1wfyA5 ARG 12 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 1wfyA5 ARG 12 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1wfyA5 ARG 12 HG2 0.00 -0.07 0.14 -0.04 1.67 1.71 1wfyA5 ARG 12 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1wfyA5 ARG 12 HD2 0.00 0.00 0.08 -0.04 3.22 3.26 1wfyA5 ARG 12 HD3 0.00 -0.00 0.07 -0.04 3.22 3.25 1wfyA5 LEU 13 H 0.00 -0.00 0.21 -0.55 8.37 8.03 1wfyA5 LEU 13 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1wfyA5 LEU 13 HB2 0.00 0.06 -0.42 -0.04 1.64 1.24 1wfyA5 LEU 13 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1wfyA5 LEU 13 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1wfyA5 LEU 13 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1wfyA5 LEU 13 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1wfyA5 GLU 14 H 0.00 0.15 0.07 -0.55 8.60 8.28 1wfyA5 GLU 14 HA 0.01 0.05 0.55 -0.75 4.29 4.14 1wfyA5 GLU 14 HB2 0.01 -0.07 -0.22 -0.04 2.09 1.76 1wfyA5 GLU 14 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1wfyA5 GLU 14 HG2 0.01 -0.07 0.14 -0.04 2.34 2.38 1wfyA5 GLU 14 HG3 0.01 0.30 0.31 -0.04 2.34 2.91 1wfyA5 ASN 15 H 0.01 0.10 0.14 -0.55 8.53 8.23 1wfyA5 ASN 15 HA 0.01 0.10 0.47 -0.75 4.76 4.59 1wfyA5 ASN 15 HB2 0.01 -0.03 0.13 -0.04 2.88 2.94 1wfyA5 ASN 15 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1wfyA5 ASN 15 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1wfyA5 ASN 15 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1wfyA5 ARG 16 H 0.01 0.23 0.15 -0.55 8.46 8.30 1wfyA5 ARG 16 HA 0.02 0.06 0.77 -0.75 4.34 4.45 1wfyA5 ARG 16 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 1wfyA5 ARG 16 HB3 0.01 0.06 -0.23 -0.04 1.80 1.60 1wfyA5 ARG 16 HG2 0.02 -0.06 -0.17 -0.04 1.67 1.42 1wfyA5 ARG 16 HG3 0.01 0.08 -0.24 -0.04 1.67 1.48 1wfyA5 ARG 16 HD2 0.00 0.04 -0.28 -0.04 3.22 2.95 1wfyA5 ARG 16 HD3 0.01 -0.13 -0.10 -0.04 3.22 2.97 1wfyA5 ILE 17 H 0.05 0.31 0.14 -0.55 8.25 8.20 1wfyA5 ILE 17 HA 0.04 0.14 0.85 -0.75 4.18 4.46 1wfyA5 ILE 17 HB 0.07 0.10 0.05 -0.04 1.89 2.07 1wfyA5 ILE 17 HG12 0.06 -0.12 -0.35 -0.04 1.49 1.04 1wfyA5 ILE 17 HG13 0.08 0.10 -0.18 -0.04 1.21 1.17 1wfyA5 ILE 17 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 1wfyA5 ILE 17 HD13 0.22 0.05 -0.51 -0.04 0.88 0.60 1wfyA5 THR 18 H 0.06 0.20 0.22 -0.55 8.28 8.21 1wfyA5 THR 18 HA -0.05 0.31 1.13 -0.75 4.39 5.02 1wfyA5 THR 18 HB -0.02 -0.04 -0.01 -0.04 4.32 4.21 1wfyA5 THR 18 HG23 -0.14 -0.05 -0.19 -0.04 1.22 0.80 1wfyA5 PHE 19 H -0.49 0.68 0.44 -0.55 8.34 8.41 1wfyA5 PHE 19 HA -0.01 0.09 0.69 -0.75 4.62 4.65 1wfyA5 PHE 19 HB2 -0.01 0.03 0.19 -0.04 3.15 3.32 1wfyA5 PHE 19 HB3 -0.00 0.25 0.05 -0.04 3.06 3.31 1wfyA5 PHE 19 HD2 -0.01 0.06 -0.34 -0.04 7.28 6.96 1wfyA5 PHE 19 HE2 -0.01 -0.03 -0.20 -0.04 7.38 7.10 1wfyA5 PHE 19 HZ 0.00 -0.02 -0.18 -0.04 7.32 7.08 1wfyA5 GLN 20 H 0.15 0.20 0.20 -0.55 8.47 8.48 1wfyA5 GLN 20 HA -0.02 0.28 1.20 -0.75 4.36 5.07 1wfyA5 GLN 20 HB2 0.04 -0.05 0.10 -0.04 2.15 2.21 1wfyA5 GLN 20 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 1wfyA5 GLN 20 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1wfyA5 GLN 20 HG3 -0.02 -0.05 -0.10 -0.04 2.39 2.18 1wfyA5 GLN 20 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1wfyA5 GLN 20 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1wfyA5 LEU 21 H 0.01 0.65 0.40 -0.55 8.37 8.89 1wfyA5 LEU 21 HA 0.06 0.18 0.91 -0.75 4.35 4.74 1wfyA5 LEU 21 HB2 0.07 0.01 -0.21 -0.04 1.64 1.48 1wfyA5 LEU 21 HB3 0.00 -0.03 -0.11 -0.04 1.64 1.46 1wfyA5 LEU 21 HG 0.15 0.05 -0.16 -0.04 1.64 1.64 1wfyA5 LEU 21 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 1wfyA5 LEU 21 HD23 -0.02 0.01 -0.34 -0.04 0.89 0.50 1wfyA5 GLU 22 H -0.03 0.24 0.21 -0.55 8.60 8.48 1wfyA5 GLU 22 HA -0.02 0.23 1.10 -0.75 4.29 4.85 1wfyA5 GLU 22 HB2 -0.03 0.27 0.20 -0.04 2.09 2.49 1wfyA5 GLU 22 HB3 -0.05 -0.10 0.29 -0.04 1.99 2.10 1wfyA5 GLU 22 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.24 1wfyA5 GLU 22 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1wfyA5 LEU 23 H -0.02 0.51 0.22 -0.55 8.37 8.53 1wfyA5 LEU 23 HA -0.03 0.03 0.57 -0.75 4.35 4.16 1wfyA5 LEU 23 HB2 -0.02 0.27 0.29 -0.04 1.64 2.14 1wfyA5 LEU 23 HB3 -0.02 -0.11 0.23 -0.04 1.64 1.69 1wfyA5 LEU 23 HG -0.05 -0.09 -0.05 -0.04 1.64 1.41 1wfyA5 LEU 23 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1wfyA5 LEU 23 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1wfyA5 VAL 24 H -0.03 0.79 0.41 -0.55 8.24 8.86 1wfyA5 VAL 24 HA -0.00 -0.03 0.21 -0.75 4.13 3.55 1wfyA5 VAL 24 HB 0.00 0.14 0.26 -0.04 2.12 2.48 1wfyA5 VAL 24 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1wfyA5 VAL 24 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1wfyA5 GLY 25 H -0.01 -0.02 -0.45 -0.55 8.43 7.41 1wfyA5 GLY 25 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1wfyA5 GLY 25 HA3 -0.00 -0.04 0.27 -0.51 4.01 3.73 1wfyA5 LEU 26 H -0.01 0.45 -0.05 -0.55 8.37 8.21 1wfyA5 LEU 26 HA -0.00 0.11 0.87 -0.75 4.35 4.58 1wfyA5 LEU 26 HB2 -0.00 0.04 0.03 -0.04 1.64 1.67 1wfyA5 LEU 26 HB3 -0.00 -0.09 -0.14 -0.04 1.64 1.36 1wfyA5 LEU 26 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 1wfyA5 LEU 26 HD13 -0.00 0.02 -0.27 -0.04 0.93 0.63 1wfyA5 LEU 26 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1wfyA5 GLU 27 H -0.00 0.12 0.08 -0.55 8.60 8.25 1wfyA5 GLU 27 HA -0.00 0.02 0.34 -0.75 4.29 3.90 1wfyA5 GLU 27 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 1wfyA5 GLU 27 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1wfyA5 GLU 27 HG2 0.00 0.01 0.11 -0.04 2.34 2.42 1wfyA5 GLU 27 HG3 -0.00 -0.02 0.19 -0.04 2.34 2.47 1wfyA5 ARG 28 H -0.01 0.24 0.30 -0.55 8.46 8.44 1wfyA5 ARG 28 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1wfyA5 ARG 28 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 1wfyA5 ARG 28 HB3 -0.01 0.21 -0.26 -0.04 1.80 1.71 1wfyA5 ARG 28 HG2 -0.01 0.24 -0.03 -0.04 1.67 1.83 1wfyA5 ARG 28 HG3 -0.02 -0.10 -0.36 -0.04 1.67 1.15 1wfyA5 ARG 28 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.10 1wfyA5 ARG 28 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1wfyA5 VAL 29 H -0.01 0.17 0.19 -0.55 8.24 8.04 1wfyA5 VAL 29 HA -0.01 0.30 1.18 -0.75 4.13 4.84 1wfyA5 VAL 29 HB -0.01 -0.03 0.17 -0.04 2.12 2.21 1wfyA5 VAL 29 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1wfyA5 VAL 29 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 1wfyA5 VAL 30 H -0.02 0.47 0.40 -0.55 8.24 8.54 1wfyA5 VAL 30 HA -0.03 0.22 0.97 -0.75 4.13 4.54 1wfyA5 VAL 30 HB -0.05 0.05 0.05 -0.04 2.12 2.13 1wfyA5 VAL 30 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1wfyA5 VAL 30 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1wfyA5 ARG 31 H -0.06 0.24 0.22 -0.55 8.46 8.30 1wfyA5 ARG 31 HA -0.13 0.27 1.19 -0.75 4.34 4.91 1wfyA5 ARG 31 HB2 -0.06 -0.01 -0.12 -0.04 1.90 1.67 1wfyA5 ARG 31 HB3 -0.07 -0.03 0.05 -0.04 1.80 1.71 1wfyA5 ARG 31 HG2 -0.08 -0.04 -0.15 -0.04 1.67 1.36 1wfyA5 ARG 31 HG3 -0.18 0.07 -0.24 -0.04 1.67 1.28 1wfyA5 ARG 31 HD2 -0.08 -0.05 -0.24 -0.04 3.22 2.81 1wfyA5 ARG 31 HD3 -0.09 0.09 -0.53 -0.04 3.22 2.65 1wfyA5 ILE 32 H -0.56 0.99 0.43 -0.55 8.25 8.56 1wfyA5 ILE 32 HA -0.26 0.17 0.99 -0.75 4.18 4.32 1wfyA5 ILE 32 HB -2.01 0.00 0.00 -0.04 1.89 -0.16 1wfyA5 ILE 32 HG12 -0.14 0.11 -0.30 -0.04 1.49 1.12 1wfyA5 ILE 32 HG13 -0.24 -0.05 -0.38 -0.04 1.21 0.49 1wfyA5 ILE 32 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.68 1wfyA5 ILE 32 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 1wfyA5 SER 33 H -0.16 0.24 0.15 -0.55 8.46 8.14 1wfyA5 SER 33 HA -0.12 0.28 1.14 -0.75 4.49 5.03 1wfyA5 SER 33 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 1wfyA5 SER 33 HB3 -0.05 0.03 -0.07 -0.04 3.93 3.80 1wfyA5 ALA 34 H 0.04 0.90 0.30 -0.55 8.40 9.10 1wfyA5 ALA 34 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1wfyA5 ALA 34 HB3 0.09 0.01 -0.11 -0.04 1.41 1.36 1wfyA5 LYS 35 H 0.04 0.10 0.15 -0.55 8.42 8.15 1wfyA5 LYS 35 HA 0.03 0.15 0.56 -0.75 4.32 4.31 1wfyA5 LYS 35 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1wfyA5 LYS 35 HB3 0.02 0.12 0.16 -0.04 1.79 2.04 1wfyA5 LYS 35 HG2 0.03 -0.03 0.09 -0.04 1.46 1.50 1wfyA5 LYS 35 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 1wfyA5 LYS 35 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1wfyA5 LYS 35 HD3 0.02 0.06 0.08 -0.04 1.68 1.80 1wfyA5 LYS 35 HE2 0.03 -0.08 0.13 -0.04 2.99 3.03 1wfyA5 LYS 35 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1wfyA5 PRO 36 HA 0.04 0.12 0.43 -0.51 4.44 4.52 1wfyA5 PRO 36 HB2 0.02 0.05 0.00 -0.04 2.28 2.30 1wfyA5 PRO 36 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 1wfyA5 PRO 36 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1wfyA5 PRO 36 HG3 0.02 0.06 -0.04 -0.04 2.03 2.02 1wfyA5 PRO 36 HD2 0.02 0.11 0.22 -0.04 3.68 3.98 1wfyA5 PRO 36 HD3 0.03 0.15 0.10 -0.04 3.65 3.89 1wfyA5 THR 37 H 0.01 0.12 0.06 -0.55 8.28 7.93 1wfyA5 THR 37 HA 0.01 0.03 0.36 -0.75 4.39 4.03 1wfyA5 THR 37 HB 0.01 0.03 -0.02 -0.04 4.32 4.30 1wfyA5 THR 37 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1wfyA5 LYS 38 H 0.02 -0.07 -0.49 -0.55 8.42 7.33 1wfyA5 LYS 38 HA 0.01 -0.00 0.28 -0.75 4.32 3.86 1wfyA5 LYS 38 HB2 0.03 -0.05 -0.06 -0.04 1.87 1.74 1wfyA5 LYS 38 HB3 0.03 0.13 -0.08 -0.04 1.79 1.83 1wfyA5 LYS 38 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1wfyA5 LYS 38 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1wfyA5 LYS 38 HD2 0.03 0.05 -0.17 -0.04 1.69 1.56 1wfyA5 LYS 38 HD3 0.02 -0.19 -0.28 -0.04 1.68 1.19 1wfyA5 LYS 38 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1wfyA5 LYS 38 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1wfyA5 ARG 39 H 0.01 -0.05 0.15 -0.55 8.46 8.01 1wfyA5 ARG 39 HA -0.01 0.34 0.70 -0.75 4.34 4.61 1wfyA5 ARG 39 HB2 0.00 -0.36 0.12 -0.04 1.90 1.63 1wfyA5 ARG 39 HB3 -0.01 0.19 0.18 -0.04 1.80 2.11 1wfyA5 ARG 39 HG2 -0.00 0.25 -0.06 -0.04 1.67 1.81 1wfyA5 ARG 39 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 1wfyA5 ARG 39 HD2 -0.00 -0.15 0.05 -0.04 3.22 3.07 1wfyA5 ARG 39 HD3 -0.00 0.14 0.10 -0.04 3.22 3.42 1wfyA5 LEU 40 H -0.03 1.07 0.38 -0.55 8.37 9.25 1wfyA5 LEU 40 HA -0.05 0.13 0.60 -0.75 4.35 4.28 1wfyA5 LEU 40 HB2 -0.06 0.33 0.32 -0.04 1.64 2.19 1wfyA5 LEU 40 HB3 -0.06 -0.13 0.03 -0.04 1.64 1.44 1wfyA5 LEU 40 HG -0.19 0.01 -0.12 -0.04 1.64 1.30 1wfyA5 LEU 40 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1wfyA5 LEU 40 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.51 1wfyA5 GLN 41 H -0.01 0.22 -0.02 -0.55 8.47 8.12 1wfyA5 GLN 41 HA 0.01 0.20 0.61 -0.75 4.36 4.43 1wfyA5 GLN 41 HB2 0.01 0.06 0.04 -0.04 2.15 2.21 1wfyA5 GLN 41 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1wfyA5 GLN 41 HG2 0.01 -0.18 0.01 -0.04 2.40 2.19 1wfyA5 GLN 41 HG3 0.01 0.05 -0.28 -0.04 2.39 2.12 1wfyA5 GLN 41 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1wfyA5 GLN 41 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 1wfyA5 GLU 42 H 0.01 0.07 -0.16 -0.55 8.60 7.97 1wfyA5 GLU 42 HA 0.02 0.14 0.49 -0.75 4.29 4.19 1wfyA5 GLU 42 HB2 0.02 -0.12 0.08 -0.04 2.09 2.03 1wfyA5 GLU 42 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 1wfyA5 GLU 42 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1wfyA5 GLU 42 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 1wfyA5 ALA 43 H 0.04 0.16 -0.58 -0.55 8.40 7.47 1wfyA5 ALA 43 HA 0.06 0.13 0.58 -0.75 4.34 4.36 1wfyA5 ALA 43 HB3 0.11 0.05 -0.00 -0.04 1.41 1.52 1wfyA5 LEU 44 H 0.05 0.08 -0.53 -0.55 8.37 7.43 1wfyA5 LEU 44 HA 0.10 0.17 0.67 -0.75 4.35 4.54 1wfyA5 LEU 44 HB2 0.04 0.06 0.15 -0.04 1.64 1.85 1wfyA5 LEU 44 HB3 0.06 -0.10 0.03 -0.04 1.64 1.59 1wfyA5 LEU 44 HG 0.04 0.06 0.01 -0.04 1.64 1.71 1wfyA5 LEU 44 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 1wfyA5 LEU 44 HD23 0.20 0.02 -0.31 -0.04 0.89 0.76 1wfyA5 GLN 45 H 0.04 0.17 -0.41 -0.55 8.47 7.72 1wfyA5 GLN 45 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 1wfyA5 GLN 45 HB2 0.03 0.07 0.20 -0.04 2.15 2.40 1wfyA5 GLN 45 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 1wfyA5 GLN 45 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1wfyA5 GLN 45 HG3 0.02 -0.06 -0.03 -0.04 2.39 2.28 1wfyA5 GLN 45 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1wfyA5 GLN 45 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1wfyA5 PRO 46 HA 0.01 0.08 0.43 -0.51 4.44 4.45 1wfyA5 PRO 46 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1wfyA5 PRO 46 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 1wfyA5 PRO 46 HG2 0.04 0.15 -0.04 -0.04 2.03 2.14 1wfyA5 PRO 46 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1wfyA5 PRO 46 HD2 0.05 0.01 -0.90 -0.04 3.68 2.79 1wfyA5 PRO 46 HD3 0.03 0.27 0.00 -0.04 3.65 3.91 1wfyA5 ILE 47 H 0.07 0.17 -1.07 -0.55 8.25 6.87 1wfyA5 ILE 47 HA 0.10 0.20 0.77 -0.75 4.18 4.50 1wfyA5 ILE 47 HB 0.11 -0.00 0.14 -0.04 1.89 2.09 1wfyA5 ILE 47 HG12 0.07 0.13 -0.10 -0.04 1.49 1.55 1wfyA5 ILE 47 HG13 0.08 -0.02 -0.03 -0.04 1.21 1.20 1wfyA5 ILE 47 HG23 0.21 -0.01 -0.17 -0.04 0.93 0.92 1wfyA5 ILE 47 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 1wfyA5 LEU 48 H 0.08 1.03 0.16 -0.55 8.37 9.10 1wfyA5 LEU 48 HA 0.12 0.05 0.36 -0.75 4.35 4.13 1wfyA5 LEU 48 HB2 0.05 0.04 -0.07 -0.04 1.64 1.61 1wfyA5 LEU 48 HB3 0.05 -0.12 -0.56 -0.04 1.64 0.96 1wfyA5 LEU 48 HG 0.06 0.15 -0.01 -0.04 1.64 1.80 1wfyA5 LEU 48 HD13 0.03 -0.03 -0.32 -0.04 0.93 0.58 1wfyA5 LEU 48 HD23 0.03 0.03 -0.10 -0.04 0.89 0.80 1wfyA5 ALA 49 H 0.04 0.57 -0.04 -0.55 8.40 8.42 1wfyA5 ALA 49 HA 0.02 0.12 0.37 -0.75 4.34 4.10 1wfyA5 ALA 49 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1wfyA5 LYS 50 H -0.00 0.10 -0.79 -0.55 8.42 7.17 1wfyA5 LYS 50 HA -0.07 0.08 0.53 -0.75 4.32 4.11 1wfyA5 LYS 50 HB2 -0.07 0.20 0.08 -0.04 1.87 2.04 1wfyA5 LYS 50 HB3 -0.23 0.05 0.05 -0.04 1.79 1.62 1wfyA5 LYS 50 HG2 -0.16 -0.03 0.06 -0.04 1.46 1.29 1wfyA5 LYS 50 HG3 -0.13 -0.02 0.15 -0.04 1.46 1.42 1wfyA5 LYS 50 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1wfyA5 LYS 50 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.61 1wfyA5 LYS 50 HE2 -0.05 -0.02 0.04 -0.04 2.99 2.91 1wfyA5 LYS 50 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 1wfyA5 HIS 51 H 0.06 0.13 -0.61 -0.55 8.41 7.45 1wfyA5 HIS 51 HA 0.00 0.17 0.86 -0.75 4.63 4.91 1wfyA5 HIS 51 HB2 0.01 -0.02 0.14 -0.04 3.26 3.35 1wfyA5 HIS 51 HB3 0.00 -0.08 0.14 -0.04 3.20 3.23 1wfyA5 HIS 51 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1wfyA5 HIS 51 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 1wfyA5 GLY 52 H 0.03 0.18 -0.44 -0.55 8.43 7.65 1wfyA5 GLY 52 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1wfyA5 GLY 52 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 1wfyA5 LEU 53 H 0.08 0.33 -0.49 -0.55 8.37 7.74 1wfyA5 LEU 53 HA 0.03 0.16 0.57 -0.75 4.35 4.36 1wfyA5 LEU 53 HB2 0.06 -0.11 0.03 -0.04 1.64 1.57 1wfyA5 LEU 53 HB3 0.03 -0.13 0.14 -0.04 1.64 1.63 1wfyA5 LEU 53 HG 0.09 0.31 -0.14 -0.04 1.64 1.86 1wfyA5 LEU 53 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1wfyA5 LEU 53 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1wfyA5 SER 54 H 0.02 0.23 0.16 -0.55 8.46 8.33 1wfyA5 SER 54 HA 0.02 0.18 0.56 -0.75 4.49 4.50 1wfyA5 SER 54 HB2 0.02 0.01 -0.16 -0.04 3.95 3.78 1wfyA5 SER 54 HB3 0.01 -0.17 0.05 -0.04 3.93 3.78 1wfyA5 LEU 55 H 0.02 0.20 0.14 -0.55 8.37 8.18 1wfyA5 LEU 55 HA 0.02 0.17 0.63 -0.75 4.35 4.41 1wfyA5 LEU 55 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 1wfyA5 LEU 55 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 1wfyA5 LEU 55 HG 0.02 -0.03 -0.04 -0.04 1.64 1.54 1wfyA5 LEU 55 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1wfyA5 LEU 55 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1wfyA5 ASP 56 H 0.01 0.03 -0.09 -0.55 8.40 7.81 1wfyA5 ASP 56 HA 0.01 0.26 0.75 -0.75 4.63 4.90 1wfyA5 ASP 56 HB2 0.01 -0.08 0.07 -0.04 2.71 2.66 1wfyA5 ASP 56 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 1wfyA5 GLN 57 H 0.01 0.08 -0.76 -0.55 8.47 7.25 1wfyA5 GLN 57 HA 0.01 0.24 0.86 -0.75 4.36 4.72 1wfyA5 GLN 57 HB2 0.01 -0.15 -0.00 -0.04 2.15 1.97 1wfyA5 GLN 57 HB3 0.01 0.06 -0.05 -0.04 2.02 2.00 1wfyA5 GLN 57 HG2 0.01 -0.09 -0.54 -0.04 2.40 1.74 1wfyA5 GLN 57 HG3 0.01 0.03 -0.15 -0.04 2.39 2.23 1wfyA5 GLN 57 HE21 0.01 0.12 -0.01 -0.04 6.97 7.05 1wfyA5 GLN 57 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1wfyA5 VAL 58 H 0.01 0.20 0.09 -0.55 8.24 8.00 1wfyA5 VAL 58 HA 0.01 0.25 0.78 -0.75 4.13 4.42 1wfyA5 VAL 58 HB 0.00 -0.01 -0.04 -0.04 2.12 2.03 1wfyA5 VAL 58 HG13 0.01 -0.01 0.02 -0.04 0.97 0.94 1wfyA5 VAL 58 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1wfyA5 VAL 59 H 0.02 0.43 0.14 -0.55 8.24 8.29 1wfyA5 VAL 59 HA 0.03 0.15 0.99 -0.75 4.13 4.55 1wfyA5 VAL 59 HB 0.07 0.10 0.15 -0.04 2.12 2.40 1wfyA5 VAL 59 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1wfyA5 VAL 59 HG23 0.03 0.01 -0.21 -0.04 0.95 0.73 1wfyA5 LEU 60 H 0.03 0.19 0.18 -0.55 8.37 8.22 1wfyA5 LEU 60 HA -0.05 0.26 1.00 -0.75 4.35 4.81 1wfyA5 LEU 60 HB2 -0.01 0.00 -0.04 -0.04 1.64 1.56 1wfyA5 LEU 60 HB3 -0.02 -0.06 -0.08 -0.04 1.64 1.44 1wfyA5 LEU 60 HG -0.05 -0.00 -0.12 -0.04 1.64 1.43 1wfyA5 LEU 60 HD13 -0.08 0.03 -0.11 -0.04 0.93 0.73 1wfyA5 LEU 60 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 1wfyA5 HIS 61 H -0.18 0.43 0.17 -0.55 8.41 8.29 1wfyA5 HIS 61 HA -0.02 -0.18 0.53 -0.75 4.63 4.21 1wfyA5 HIS 61 HB2 -0.01 0.16 -0.06 -0.04 3.26 3.31 1wfyA5 HIS 61 HB3 -0.01 0.10 -0.11 -0.04 3.20 3.14 1wfyA5 HIS 61 HD2 -0.00 -0.05 -0.29 -0.04 6.97 6.59 1wfyA5 HIS 61 HE1 -0.00 -0.07 -0.05 -0.04 7.75 7.59 1wfyA5 ARG 62 H 0.03 0.05 0.12 -0.55 8.46 8.11 1wfyA5 ARG 62 HA -0.04 -0.04 0.44 -0.75 4.34 3.95 1wfyA5 ARG 62 HB2 0.02 -0.07 0.06 -0.04 1.90 1.88 1wfyA5 ARG 62 HB3 0.01 0.13 -0.01 -0.04 1.80 1.89 1wfyA5 ARG 62 HG2 -0.02 0.12 0.00 -0.04 1.67 1.74 1wfyA5 ARG 62 HG3 -0.03 -0.10 0.05 -0.04 1.67 1.55 1wfyA5 ARG 62 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1wfyA5 ARG 62 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1wfyA5 PRO 63 HA 0.06 0.13 0.59 -0.51 4.44 4.71 1wfyA5 PRO 63 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 1wfyA5 PRO 63 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wfyA5 PRO 63 HG2 0.01 -0.05 0.19 -0.04 2.03 2.13 1wfyA5 PRO 63 HG3 -0.00 0.08 0.04 -0.04 2.03 2.10 1wfyA5 PRO 63 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 1wfyA5 PRO 63 HD3 -0.02 0.08 0.41 -0.04 3.65 4.07 1wfyA5 GLY 64 H 0.10 0.36 0.16 -0.55 8.43 8.50 1wfyA5 GLY 64 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1wfyA5 GLY 64 HA3 0.03 0.13 0.78 -0.51 4.01 4.44 1wfyA5 GLU 65 H 0.05 0.06 -0.35 -0.55 8.60 7.82 1wfyA5 GLU 65 HA 0.01 -0.01 0.29 -0.75 4.29 3.83 1wfyA5 GLU 65 HB2 0.07 0.06 -0.06 -0.04 2.09 2.12 1wfyA5 GLU 65 HB3 0.02 0.04 -0.01 -0.04 1.99 2.01 1wfyA5 GLU 65 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.24 1wfyA5 GLU 65 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.25 1wfyA5 LYS 66 H -0.01 -0.04 0.13 -0.55 8.42 7.95 1wfyA5 LYS 66 HA -0.09 0.25 0.88 -0.75 4.32 4.60 1wfyA5 LYS 66 HB2 -0.03 0.04 0.05 -0.04 1.87 1.89 1wfyA5 LYS 66 HB3 -0.03 -0.14 0.19 -0.04 1.79 1.78 1wfyA5 LYS 66 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.38 1wfyA5 LYS 66 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.38 1wfyA5 LYS 66 HD2 -0.04 0.02 -0.18 -0.04 1.69 1.45 1wfyA5 LYS 66 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 1wfyA5 LYS 66 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1wfyA5 LYS 66 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 1wfyA5 GLN 67 H -0.03 -0.04 0.13 -0.55 8.47 7.99 1wfyA5 GLN 67 HA -0.04 0.12 0.42 -0.75 4.36 4.10 1wfyA5 GLN 67 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.10 1wfyA5 GLN 67 HB3 -0.01 0.15 0.01 -0.04 2.02 2.13 1wfyA5 GLN 67 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 1wfyA5 GLN 67 HG3 -0.02 0.04 0.07 -0.04 2.39 2.43 1wfyA5 GLN 67 HE21 -0.01 0.03 0.02 -0.04 6.97 6.96 1wfyA5 GLN 67 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1wfyA5 PRO 68 HA 0.08 0.18 0.71 -0.51 4.44 4.90 1wfyA5 PRO 68 HB2 0.03 0.04 0.11 -0.04 2.28 2.42 1wfyA5 PRO 68 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 1wfyA5 PRO 68 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 1wfyA5 PRO 68 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1wfyA5 PRO 68 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1wfyA5 PRO 68 HD3 -0.02 0.13 0.23 -0.04 3.65 3.95 1wfyA5 MET 69 H 0.06 0.31 0.19 -0.55 8.47 8.49 1wfyA5 MET 69 HA 0.01 0.07 0.36 -0.75 4.52 4.20 1wfyA5 MET 69 HB2 -0.00 -0.02 -0.14 -0.04 2.15 1.95 1wfyA5 MET 69 HB3 -0.02 0.01 -0.05 -0.04 2.03 1.93 1wfyA5 MET 69 HG2 0.01 0.09 0.03 -0.04 2.63 2.72 1wfyA5 MET 69 HG3 0.01 -0.25 0.06 -0.04 2.56 2.33 1wfyA5 MET 69 HE3 -0.07 0.01 -0.07 -0.04 2.10 1.94 1wfyA5 ASP 70 H -0.01 0.16 0.13 -0.55 8.40 8.12 1wfyA5 ASP 70 HA -0.01 0.25 0.96 -0.75 4.63 5.08 1wfyA5 ASP 70 HB2 -0.01 0.00 0.14 -0.04 2.71 2.80 1wfyA5 ASP 70 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 1wfyA5 LEU 71 H -0.01 0.27 0.16 -0.55 8.37 8.24 1wfyA5 LEU 71 HA -0.04 0.18 0.50 -0.75 4.35 4.24 1wfyA5 LEU 71 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1wfyA5 LEU 71 HB3 -0.01 -0.13 -0.10 -0.04 1.64 1.35 1wfyA5 LEU 71 HG -0.01 0.04 -0.03 -0.04 1.64 1.59 1wfyA5 LEU 71 HD13 0.00 0.03 0.04 -0.04 0.93 0.96 1wfyA5 LEU 71 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 1wfyA5 GLU 72 H -0.01 0.10 -0.08 -0.55 8.60 8.06 1wfyA5 GLU 72 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 1wfyA5 GLU 72 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1wfyA5 GLU 72 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1wfyA5 GLU 72 HG2 -0.01 -0.09 -0.16 -0.04 2.34 2.04 1wfyA5 GLU 72 HG3 -0.01 0.06 -0.20 -0.04 2.34 2.15 1wfyA5 ASN 73 H -0.02 0.10 -0.89 -0.55 8.53 7.17 1wfyA5 ASN 73 HA -0.02 0.11 0.47 -0.75 4.76 4.57 1wfyA5 ASN 73 HB2 -0.04 0.05 0.00 -0.04 2.88 2.85 1wfyA5 ASN 73 HB3 -0.03 0.05 0.04 -0.04 2.79 2.80 1wfyA5 ASN 73 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 1wfyA5 ASN 73 HD22 -0.02 -0.07 0.05 -0.04 7.74 7.66 1wfyA5 PRO 74 HA -0.02 0.30 0.78 -0.51 4.44 4.99 1wfyA5 PRO 74 HB2 -0.01 -0.18 0.00 -0.04 2.28 2.06 1wfyA5 PRO 74 HB3 -0.01 0.36 0.17 -0.04 2.02 2.50 1wfyA5 PRO 74 HG2 -0.01 -0.06 0.08 -0.04 2.03 2.00 1wfyA5 PRO 74 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1wfyA5 PRO 74 HD2 -0.02 0.03 0.21 -0.04 3.68 3.85 1wfyA5 PRO 74 HD3 -0.01 0.16 0.26 -0.04 3.65 4.01 1wfyA5 VAL 75 H -0.02 0.50 0.04 -0.55 8.24 8.22 1wfyA5 VAL 75 HA -0.16 -0.02 0.24 -0.75 4.13 3.43 1wfyA5 VAL 75 HB 0.01 0.02 -0.14 -0.04 2.12 1.96 1wfyA5 VAL 75 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.65 1wfyA5 VAL 75 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 1wfyA5 SER 76 H -0.01 0.28 -0.60 -0.55 8.46 7.59 1wfyA5 SER 76 HA 0.02 0.03 0.23 -0.75 4.49 4.02 1wfyA5 SER 76 HB2 0.01 -0.03 -0.14 -0.04 3.95 3.74 1wfyA5 SER 76 HB3 -0.00 0.05 -0.14 -0.04 3.93 3.79 1wfyA5 SER 77 H -0.03 0.63 -0.45 -0.55 8.46 8.06 1wfyA5 SER 77 HA -0.02 0.10 0.57 -0.75 4.49 4.39 1wfyA5 SER 77 HB2 -0.03 0.08 0.08 -0.04 3.95 4.04 1wfyA5 SER 77 HB3 -0.04 -0.02 -0.08 -0.04 3.93 3.75 1wfyA5 VAL 78 H -0.09 0.16 -0.20 -0.55 8.24 7.55 1wfyA5 VAL 78 HA -0.07 0.08 0.64 -0.75 4.13 4.03 1wfyA5 VAL 78 HB -0.26 -0.01 0.13 -0.04 2.12 1.94 1wfyA5 VAL 78 HG13 -0.12 -0.03 -0.11 -0.04 0.97 0.66 1wfyA5 VAL 78 HG23 -0.44 0.08 0.00 -0.04 0.95 0.55 1wfyA5 ALA 79 H -0.01 0.32 -0.91 -0.55 8.40 7.25 1wfyA5 ALA 79 HA 0.12 0.25 0.87 -0.75 4.34 4.82 1wfyA5 ALA 79 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1wfyA5 SER 80 H 0.06 0.25 -0.16 -0.55 8.46 8.06 1wfyA5 SER 80 HA 0.03 0.05 0.41 -0.75 4.49 4.23 1wfyA5 SER 80 HB2 0.01 0.10 -0.41 -0.04 3.95 3.61 1wfyA5 SER 80 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 1wfyA5 GLN 81 H 0.01 0.12 0.07 -0.55 8.47 8.13 1wfyA5 GLN 81 HA 0.02 0.17 0.71 -0.75 4.36 4.50 1wfyA5 GLN 81 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1wfyA5 GLN 81 HB3 0.00 0.10 -0.01 -0.04 2.02 2.07 1wfyA5 GLN 81 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 1wfyA5 GLN 81 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1wfyA5 GLN 81 HE21 0.00 -0.02 0.06 -0.04 6.97 6.98 1wfyA5 GLN 81 HE22 0.01 0.05 0.10 -0.04 7.69 7.81 1wfyA5 THR 82 H 0.02 0.14 0.19 -0.55 8.28 8.07 1wfyA5 THR 82 HA 0.05 0.15 0.83 -0.75 4.39 4.67 1wfyA5 THR 82 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1wfyA5 THR 82 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 1wfyA5 LEU 83 H 0.05 0.59 0.27 -0.55 8.37 8.74 1wfyA5 LEU 83 HA -0.04 0.12 0.80 -0.75 4.35 4.48 1wfyA5 LEU 83 HB2 -0.00 0.01 0.04 -0.04 1.64 1.64 1wfyA5 LEU 83 HB3 -0.07 -0.11 0.02 -0.04 1.64 1.45 1wfyA5 LEU 83 HG -0.02 0.10 -0.01 -0.04 1.64 1.67 1wfyA5 LEU 83 HD13 -0.28 0.02 -0.03 -0.04 0.93 0.60 1wfyA5 LEU 83 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 1wfyA5 VAL 84 H -0.14 0.21 -0.03 -0.55 8.24 7.73 1wfyA5 VAL 84 HA -0.10 -0.01 1.14 -0.75 4.13 4.41 1wfyA5 VAL 84 HB -0.39 0.40 0.11 -0.04 2.12 2.21 1wfyA5 VAL 84 HG13 -0.12 0.03 -0.02 -0.04 0.97 0.82 1wfyA5 VAL 84 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 1wfyA5 LEU 85 H -0.09 0.48 0.27 -0.55 8.37 8.49 1wfyA5 LEU 85 HA -0.11 0.25 1.02 -0.75 4.35 4.76 1wfyA5 LEU 85 HB2 -0.04 -0.04 -0.09 -0.04 1.64 1.42 1wfyA5 LEU 85 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.48 1wfyA5 LEU 85 HG -0.03 -0.01 -0.12 -0.04 1.64 1.43 1wfyA5 LEU 85 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.56 1wfyA5 LEU 85 HD23 -0.01 0.04 -0.17 -0.04 0.89 0.71 1wfyA5 ASP 86 H -0.01 0.73 0.28 -0.55 8.40 8.85 1wfyA5 ASP 86 HA 0.02 0.10 1.08 -0.75 4.63 5.08 1wfyA5 ASP 86 HB2 0.17 0.03 0.06 -0.04 2.71 2.94 1wfyA5 ASP 86 HB3 0.08 0.02 0.16 -0.04 2.70 2.93 1wfyA5 THR 87 H 0.00 0.04 0.06 -0.55 8.28 7.83 1wfyA5 THR 87 HA 0.01 -0.03 0.45 -0.75 4.39 4.06 1wfyA5 THR 87 HB 0.00 0.18 0.14 -0.04 4.32 4.60 1wfyA5 THR 87 HG23 -0.01 -0.04 0.03 -0.04 1.22 1.15 1wfyA5 PRO 88 HA 0.01 0.14 0.54 -0.51 4.44 4.63 1wfyA5 PRO 88 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.20 1wfyA5 PRO 88 HB3 0.01 0.15 0.16 -0.04 2.02 2.30 1wfyA5 PRO 88 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.89 1wfyA5 PRO 88 HG3 0.01 -0.02 -0.09 -0.04 2.03 1.89 1wfyA5 PRO 88 HD2 0.01 0.12 0.15 -0.04 3.68 3.91 1wfyA5 PRO 88 HD3 0.01 -0.00 0.10 -0.04 3.65 3.72 1wfyA5 PRO 89 HA 0.01 0.15 0.49 -0.51 4.44 4.57 1wfyA5 PRO 89 HB2 0.01 -0.01 0.25 -0.04 2.28 2.49 1wfyA5 PRO 89 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1wfyA5 PRO 89 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1wfyA5 PRO 89 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1wfyA5 PRO 89 HD2 0.01 0.09 0.12 -0.04 3.68 3.85 1wfyA5 PRO 89 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 1wfyA5 ASP 90 H 0.01 0.91 -0.21 -0.55 8.40 8.55 1wfyA5 ASP 90 HA 0.01 0.05 0.32 -0.75 4.63 4.25 1wfyA5 ASP 90 HB2 0.01 0.07 -0.46 -0.04 2.71 2.28 1wfyA5 ASP 90 HB3 0.01 0.01 -0.15 -0.04 2.70 2.52 1wfyA5 ALA 91 H 0.01 0.07 0.06 -0.55 8.40 7.99 1wfyA5 ALA 91 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 1wfyA5 ALA 91 HB3 0.01 0.05 -0.03 -0.04 1.41 1.41 1wfyA5 LYS 92 H 0.01 0.06 0.07 -0.55 8.42 8.00 1wfyA5 LYS 92 HA 0.01 0.17 0.69 -0.75 4.32 4.44 1wfyA5 LYS 92 HB2 0.01 -0.07 0.10 -0.04 1.87 1.86 1wfyA5 LYS 92 HB3 0.01 0.13 -0.03 -0.04 1.79 1.85 1wfyA5 LYS 92 HG2 0.01 0.09 -0.17 -0.04 1.46 1.34 1wfyA5 LYS 92 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.24 1wfyA5 LYS 92 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1wfyA5 LYS 92 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1wfyA5 LYS 92 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1wfyA5 LYS 92 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1wfyA5 MET 93 H 0.01 0.17 0.10 -0.55 8.47 8.20 1wfyA5 MET 93 HA 0.01 0.19 0.81 -0.75 4.52 4.78 1wfyA5 MET 93 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 1wfyA5 MET 93 HB3 0.00 0.06 -0.09 -0.04 2.03 1.97 1wfyA5 MET 93 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 1wfyA5 MET 93 HG3 0.02 -0.03 0.12 -0.04 2.56 2.63 1wfyA5 MET 93 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 1wfyA5 SER 94 H 0.01 0.10 0.10 -0.55 8.46 8.12 1wfyA5 SER 94 HA 0.01 0.01 0.35 -0.75 4.49 4.11 1wfyA5 SER 94 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1wfyA5 SER 94 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1wfyA5 GLU 95 H 0.00 0.26 0.33 -0.55 8.60 8.64 1wfyA5 GLU 95 HA 0.00 -0.01 0.46 -0.75 4.29 3.99 1wfyA5 GLU 95 HB2 0.00 0.12 -0.38 -0.04 2.09 1.80 1wfyA5 GLU 95 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 1wfyA5 GLU 95 HG2 0.00 -0.10 0.22 -0.04 2.34 2.42 1wfyA5 GLU 95 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1wfyA5 ALA 96 H 0.00 0.07 0.15 -0.55 8.40 8.07 1wfyA5 ALA 96 HA 0.00 0.09 0.50 -0.75 4.34 4.18 1wfyA5 ALA 96 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1wfyA5 ARG 97 H 0.00 0.22 0.18 -0.55 8.46 8.31 1wfyA5 ARG 97 HA 0.00 0.17 0.68 -0.75 4.34 4.44 1wfyA5 ARG 97 HB2 0.00 -0.03 -0.07 -0.04 1.90 1.76 1wfyA5 ARG 97 HB3 0.00 -0.03 -0.09 -0.04 1.80 1.64 1wfyA5 ARG 97 HG2 0.00 0.01 0.11 -0.04 1.67 1.76 1wfyA5 ARG 97 HG3 0.00 0.15 -0.14 -0.04 1.67 1.64 1wfyA5 ARG 97 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1wfyA5 ARG 97 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1wfyA5 SER 98 H 0.00 0.34 0.14 -0.55 8.46 8.39 1wfyA5 SER 98 HA 0.00 0.03 0.39 -0.75 4.49 4.16 1wfyA5 SER 98 HB2 0.00 0.10 -0.33 -0.04 3.95 3.68 1wfyA5 SER 98 HB3 0.00 0.06 -0.17 -0.04 3.93 3.78 1wfyA5 SER 99 H 0.00 0.09 0.12 -0.55 8.46 8.13 1wfyA5 SER 99 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1wfyA5 SER 99 HB2 0.00 0.06 0.01 -0.04 3.95 3.97 1wfyA5 SER 99 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1wfyA5 GLY 100 H 0.00 0.13 0.30 -0.55 8.43 8.32 1wfyA5 GLY 100 HA2 0.00 0.15 0.92 -0.51 4.01 4.57 1wfyA5 GLY 100 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1wfyA5 PRO 101 HA 0.00 0.09 0.51 -0.51 4.44 4.54 1wfyA5 PRO 101 HB2 0.00 0.05 0.09 -0.04 2.28 2.38 1wfyA5 PRO 101 HB3 0.00 0.01 0.12 -0.04 2.02 2.10 1wfyA5 PRO 101 HG2 0.00 0.04 0.02 -0.04 2.03 2.04 1wfyA5 PRO 101 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1wfyA5 PRO 101 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 1wfyA5 PRO 101 HD3 0.00 0.15 0.22 -0.04 3.65 3.99 1wfyA5 SER 102 H 0.00 0.23 0.22 -0.55 8.46 8.37 1wfyA5 SER 102 HA 0.00 0.16 0.62 -0.75 4.49 4.52 1wfyA5 SER 102 HB2 0.00 0.04 0.11 -0.04 3.95 4.07 1wfyA5 SER 102 HB3 0.00 0.13 -0.05 -0.04 3.93 3.97 1wfyA5 SER 103 H 0.00 0.21 0.18 -0.55 8.46 8.30 1wfyA5 SER 103 HA 0.00 0.19 0.99 -0.75 4.49 4.91 1wfyA5 SER 103 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1wfyA5 SER 103 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1wfyA5 GLY 104 H 0.00 0.11 0.07 -0.55 8.43 8.06 1wfyA5 GLY 104 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 1wfyA5 GLY 104 HA3 0.00 0.23 0.58 -0.51 4.01 4.31