============================================================================= 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 3.526 -4.267 1.010 -99.200 -91.000 HIS 51 0.900 -0.176 4.359 7.998 -99.200 -91.000 HIS 61 0.900 1.087 4.348 -9.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfyA8 GLY 1 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 1wfyA8 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1wfyA8 SER 2 H 0.00 0.21 0.18 -0.55 8.46 8.30 1wfyA8 SER 2 HA 0.00 0.19 0.71 -0.75 4.49 4.64 1wfyA8 SER 2 HB2 0.00 -0.02 -0.19 -0.04 3.95 3.71 1wfyA8 SER 2 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 1wfyA8 SER 3 H 0.00 0.27 0.15 -0.55 8.46 8.33 1wfyA8 SER 3 HA 0.00 0.05 0.45 -0.75 4.49 4.24 1wfyA8 SER 3 HB2 0.00 0.20 0.16 -0.04 3.95 4.27 1wfyA8 SER 3 HB3 0.00 -0.03 -0.17 -0.04 3.93 3.68 1wfyA8 GLY 4 H 0.00 0.24 0.17 -0.55 8.43 8.29 1wfyA8 GLY 4 HA2 0.00 0.04 0.38 -0.51 4.01 3.93 1wfyA8 GLY 4 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 1wfyA8 SER 5 H 0.00 0.28 0.18 -0.55 8.46 8.38 1wfyA8 SER 5 HA 0.00 0.05 0.45 -0.75 4.49 4.24 1wfyA8 SER 5 HB2 0.00 0.17 0.21 -0.04 3.95 4.29 1wfyA8 SER 5 HB3 0.00 -0.08 -0.16 -0.04 3.93 3.66 1wfyA8 SER 6 H 0.00 0.25 0.23 -0.55 8.46 8.39 1wfyA8 SER 6 HA 0.00 0.23 0.87 -0.75 4.49 4.83 1wfyA8 SER 6 HB2 0.00 -0.05 -0.11 -0.04 3.95 3.75 1wfyA8 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.89 1wfyA8 GLY 7 H 0.00 0.21 0.18 -0.55 8.43 8.27 1wfyA8 GLY 7 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 1wfyA8 GLY 7 HA3 0.00 0.17 0.68 -0.51 4.01 4.35 1wfyA8 ASP 8 H 0.00 0.22 0.09 -0.55 8.40 8.17 1wfyA8 ASP 8 HA 0.00 0.10 0.50 -0.75 4.63 4.48 1wfyA8 ASP 8 HB2 0.00 -0.08 -0.07 -0.04 2.71 2.53 1wfyA8 ASP 8 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.66 1wfyA8 GLN 9 H 0.00 0.36 0.21 -0.55 8.47 8.50 1wfyA8 GLN 9 HA 0.00 0.14 0.56 -0.75 4.36 4.31 1wfyA8 GLN 9 HB2 0.00 -0.01 -0.10 -0.04 2.15 2.00 1wfyA8 GLN 9 HB3 0.00 -0.07 0.07 -0.04 2.02 1.98 1wfyA8 GLN 9 HG2 0.00 0.07 0.24 -0.04 2.40 2.66 1wfyA8 GLN 9 HG3 0.00 -0.02 -0.21 -0.04 2.39 2.12 1wfyA8 GLN 9 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1wfyA8 GLN 9 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 1wfyA8 GLU 10 H 0.00 0.11 -0.01 -0.55 8.60 8.15 1wfyA8 GLU 10 HA 0.00 0.09 0.39 -0.75 4.29 4.02 1wfyA8 GLU 10 HB2 0.00 -0.01 0.10 -0.04 2.09 2.13 1wfyA8 GLU 10 HB3 0.00 0.24 0.22 -0.04 1.99 2.41 1wfyA8 GLU 10 HG2 -0.00 0.03 -0.34 -0.04 2.34 1.99 1wfyA8 GLU 10 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.19 1wfyA8 VAL 11 H 0.00 0.19 0.12 -0.55 8.24 8.00 1wfyA8 VAL 11 HA 0.00 0.21 0.96 -0.75 4.13 4.55 1wfyA8 VAL 11 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1wfyA8 VAL 11 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.75 1wfyA8 VAL 11 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1wfyA8 ARG 12 H 0.00 0.09 0.15 -0.55 8.46 8.14 1wfyA8 ARG 12 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1wfyA8 ARG 12 HB2 0.00 0.03 0.01 -0.04 1.90 1.90 1wfyA8 ARG 12 HB3 0.00 0.01 0.14 -0.04 1.80 1.92 1wfyA8 ARG 12 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1wfyA8 ARG 12 HG3 0.00 -0.09 0.13 -0.04 1.67 1.67 1wfyA8 ARG 12 HD2 0.00 0.02 -0.11 -0.04 3.22 3.09 1wfyA8 ARG 12 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 1wfyA8 LEU 13 H 0.00 0.27 0.29 -0.55 8.37 8.39 1wfyA8 LEU 13 HA 0.00 0.05 0.41 -0.75 4.35 4.05 1wfyA8 LEU 13 HB2 0.01 0.24 -0.44 -0.04 1.64 1.41 1wfyA8 LEU 13 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.51 1wfyA8 LEU 13 HG 0.01 -0.16 0.10 -0.04 1.64 1.54 1wfyA8 LEU 13 HD13 0.00 0.03 0.10 -0.04 0.93 1.03 1wfyA8 LEU 13 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1wfyA8 GLU 14 H 0.01 0.21 0.01 -0.55 8.60 8.28 1wfyA8 GLU 14 HA 0.01 0.07 0.62 -0.75 4.29 4.23 1wfyA8 GLU 14 HB2 0.01 -0.03 -0.23 -0.04 2.09 1.80 1wfyA8 GLU 14 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1wfyA8 GLU 14 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 1wfyA8 GLU 14 HG3 0.01 0.11 0.18 -0.04 2.34 2.60 1wfyA8 ASN 15 H 0.01 0.25 0.02 -0.55 8.53 8.27 1wfyA8 ASN 15 HA 0.01 0.10 0.72 -0.75 4.76 4.83 1wfyA8 ASN 15 HB2 0.01 -0.08 -0.05 -0.04 2.88 2.71 1wfyA8 ASN 15 HB3 0.01 0.15 -0.06 -0.04 2.79 2.85 1wfyA8 ASN 15 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1wfyA8 ASN 15 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1wfyA8 ARG 16 H 0.01 0.10 0.08 -0.55 8.46 8.10 1wfyA8 ARG 16 HA 0.02 -0.10 0.31 -0.75 4.34 3.81 1wfyA8 ARG 16 HB2 0.01 0.00 0.05 -0.04 1.90 1.92 1wfyA8 ARG 16 HB3 0.01 0.09 -0.17 -0.04 1.80 1.69 1wfyA8 ARG 16 HG2 0.01 0.02 -0.06 -0.04 1.67 1.59 1wfyA8 ARG 16 HG3 0.01 -0.09 0.02 -0.04 1.67 1.57 1wfyA8 ARG 16 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1wfyA8 ARG 16 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 1wfyA8 ILE 17 H 0.05 0.21 0.22 -0.55 8.25 8.18 1wfyA8 ILE 17 HA 0.04 0.17 0.94 -0.75 4.18 4.57 1wfyA8 ILE 17 HB 0.07 0.07 0.13 -0.04 1.89 2.12 1wfyA8 ILE 17 HG12 0.06 -0.13 -0.22 -0.04 1.49 1.16 1wfyA8 ILE 17 HG13 0.08 0.02 -0.11 -0.04 1.21 1.16 1wfyA8 ILE 17 HG23 0.03 0.00 -0.01 -0.04 0.93 0.92 1wfyA8 ILE 17 HD13 0.19 0.09 -0.48 -0.04 0.88 0.64 1wfyA8 THR 18 H 0.06 0.23 0.25 -0.55 8.28 8.27 1wfyA8 THR 18 HA -0.03 0.29 1.05 -0.75 4.39 4.95 1wfyA8 THR 18 HB -0.02 -0.03 -0.02 -0.04 4.32 4.21 1wfyA8 THR 18 HG23 -0.14 -0.06 -0.19 -0.04 1.22 0.79 1wfyA8 PHE 19 H -0.47 0.59 0.41 -0.55 8.34 8.32 1wfyA8 PHE 19 HA -0.00 0.11 0.62 -0.75 4.62 4.59 1wfyA8 PHE 19 HB2 -0.01 0.04 0.15 -0.04 3.15 3.29 1wfyA8 PHE 19 HB3 -0.00 0.19 0.03 -0.04 3.06 3.24 1wfyA8 PHE 19 HD2 -0.01 0.07 -0.32 -0.04 7.28 6.98 1wfyA8 PHE 19 HE2 -0.00 -0.05 -0.20 -0.04 7.38 7.09 1wfyA8 PHE 19 HZ 0.00 -0.04 -0.17 -0.04 7.32 7.07 1wfyA8 GLN 20 H 0.16 0.30 0.24 -0.55 8.47 8.62 1wfyA8 GLN 20 HA -0.01 0.27 1.20 -0.75 4.36 5.06 1wfyA8 GLN 20 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 1wfyA8 GLN 20 HB3 0.02 -0.03 0.10 -0.04 2.02 2.08 1wfyA8 GLN 20 HG2 -0.01 -0.00 -0.07 -0.04 2.40 2.28 1wfyA8 GLN 20 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 1wfyA8 GLN 20 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1wfyA8 GLN 20 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.57 1wfyA8 LEU 21 H 0.02 0.57 0.38 -0.55 8.37 8.79 1wfyA8 LEU 21 HA 0.06 0.14 0.84 -0.75 4.35 4.64 1wfyA8 LEU 21 HB2 0.10 0.01 -0.27 -0.04 1.64 1.44 1wfyA8 LEU 21 HB3 0.02 -0.01 -0.16 -0.04 1.64 1.45 1wfyA8 LEU 21 HG 0.17 0.06 -0.12 -0.04 1.64 1.71 1wfyA8 LEU 21 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.81 1wfyA8 LEU 21 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.59 1wfyA8 GLU 22 H -0.02 0.25 0.15 -0.55 8.60 8.43 1wfyA8 GLU 22 HA -0.02 0.19 1.08 -0.75 4.29 4.79 1wfyA8 GLU 22 HB2 -0.03 0.33 0.19 -0.04 2.09 2.54 1wfyA8 GLU 22 HB3 -0.04 -0.10 0.21 -0.04 1.99 2.02 1wfyA8 GLU 22 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.15 1wfyA8 GLU 22 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 1wfyA8 LEU 23 H -0.02 0.49 0.20 -0.55 8.37 8.50 1wfyA8 LEU 23 HA -0.02 0.20 0.80 -0.75 4.35 4.57 1wfyA8 LEU 23 HB2 -0.02 0.12 0.20 -0.04 1.64 1.90 1wfyA8 LEU 23 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.68 1wfyA8 LEU 23 HG -0.04 -0.08 -0.18 -0.04 1.64 1.30 1wfyA8 LEU 23 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 1wfyA8 LEU 23 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 1wfyA8 VAL 24 H -0.02 0.58 0.06 -0.55 8.24 8.31 1wfyA8 VAL 24 HA -0.00 -0.09 0.39 -0.75 4.13 3.67 1wfyA8 VAL 24 HB 0.02 0.08 0.18 -0.04 2.12 2.35 1wfyA8 VAL 24 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 1wfyA8 VAL 24 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1wfyA8 GLY 25 H 0.00 0.09 0.17 -0.55 8.43 8.15 1wfyA8 GLY 25 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1wfyA8 GLY 25 HA3 0.00 0.21 0.69 -0.51 4.01 4.41 1wfyA8 LEU 26 H -0.00 0.53 -0.41 -0.55 8.37 7.94 1wfyA8 LEU 26 HA -0.00 0.15 0.73 -0.75 4.35 4.47 1wfyA8 LEU 26 HB2 -0.01 0.02 0.00 -0.04 1.64 1.62 1wfyA8 LEU 26 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 1wfyA8 LEU 26 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1wfyA8 LEU 26 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1wfyA8 LEU 26 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1wfyA8 GLU 27 H -0.00 0.18 0.05 -0.55 8.60 8.28 1wfyA8 GLU 27 HA -0.00 -0.09 0.30 -0.75 4.29 3.75 1wfyA8 GLU 27 HB2 -0.00 0.20 0.26 -0.04 2.09 2.51 1wfyA8 GLU 27 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 1wfyA8 GLU 27 HG2 -0.00 -0.00 -0.86 -0.04 2.34 1.43 1wfyA8 GLU 27 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 1wfyA8 ARG 28 H -0.01 0.08 0.04 -0.55 8.46 8.01 1wfyA8 ARG 28 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1wfyA8 ARG 28 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1wfyA8 ARG 28 HB3 -0.01 0.31 -0.25 -0.04 1.80 1.81 1wfyA8 ARG 28 HG2 -0.01 -0.14 -0.13 -0.04 1.67 1.35 1wfyA8 ARG 28 HG3 -0.02 -0.00 -0.35 -0.04 1.67 1.26 1wfyA8 ARG 28 HD2 -0.01 0.09 -0.12 -0.04 3.22 3.14 1wfyA8 ARG 28 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.03 1wfyA8 VAL 29 H -0.01 0.16 0.17 -0.55 8.24 8.01 1wfyA8 VAL 29 HA -0.01 0.26 0.98 -0.75 4.13 4.61 1wfyA8 VAL 29 HB -0.01 -0.02 0.13 -0.04 2.12 2.19 1wfyA8 VAL 29 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 1wfyA8 VAL 29 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 1wfyA8 VAL 30 H -0.01 0.56 0.44 -0.55 8.24 8.68 1wfyA8 VAL 30 HA -0.02 0.21 0.94 -0.75 4.13 4.51 1wfyA8 VAL 30 HB -0.04 0.05 0.03 -0.04 2.12 2.12 1wfyA8 VAL 30 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.84 1wfyA8 VAL 30 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 1wfyA8 ARG 31 H -0.06 0.24 0.20 -0.55 8.46 8.29 1wfyA8 ARG 31 HA -0.13 0.29 1.18 -0.75 4.34 4.93 1wfyA8 ARG 31 HB2 -0.06 -0.02 -0.12 -0.04 1.90 1.66 1wfyA8 ARG 31 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.69 1wfyA8 ARG 31 HG2 -0.18 0.05 -0.17 -0.04 1.67 1.33 1wfyA8 ARG 31 HG3 -0.09 0.01 -0.13 -0.04 1.67 1.42 1wfyA8 ARG 31 HD2 -0.05 -0.02 -0.10 -0.04 3.22 3.01 1wfyA8 ARG 31 HD3 -0.07 -0.02 -0.17 -0.04 3.22 2.92 1wfyA8 ILE 32 H -0.54 0.90 0.39 -0.55 8.25 8.45 1wfyA8 ILE 32 HA -0.25 0.15 0.96 -0.75 4.18 4.28 1wfyA8 ILE 32 HB -1.99 0.01 -0.00 -0.04 1.89 -0.13 1wfyA8 ILE 32 HG12 -0.13 0.13 -0.34 -0.04 1.49 1.11 1wfyA8 ILE 32 HG13 -0.23 -0.05 -0.43 -0.04 1.21 0.46 1wfyA8 ILE 32 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.69 1wfyA8 ILE 32 HD13 0.14 -0.01 -0.16 -0.04 0.88 0.80 1wfyA8 SER 33 H -0.15 0.22 0.16 -0.55 8.46 8.15 1wfyA8 SER 33 HA -0.12 0.28 1.15 -0.75 4.49 5.05 1wfyA8 SER 33 HB2 -0.04 0.01 -0.06 -0.04 3.95 3.82 1wfyA8 SER 33 HB3 -0.08 -0.02 -0.10 -0.04 3.93 3.69 1wfyA8 ALA 34 H 0.02 0.78 0.28 -0.55 8.40 8.94 1wfyA8 ALA 34 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1wfyA8 ALA 34 HB3 0.07 0.05 -0.12 -0.04 1.41 1.37 1wfyA8 LYS 35 H 0.03 0.10 0.13 -0.55 8.42 8.13 1wfyA8 LYS 35 HA 0.03 0.00 0.43 -0.75 4.32 4.02 1wfyA8 LYS 35 HB2 0.02 -0.06 0.04 -0.04 1.87 1.82 1wfyA8 LYS 35 HB3 0.02 0.04 0.12 -0.04 1.79 1.92 1wfyA8 LYS 35 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1wfyA8 LYS 35 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1wfyA8 LYS 35 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1wfyA8 LYS 35 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 1wfyA8 LYS 35 HE2 0.03 -0.06 0.12 -0.04 2.99 3.04 1wfyA8 LYS 35 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1wfyA8 PRO 36 HA 0.04 0.15 0.43 -0.51 4.44 4.55 1wfyA8 PRO 36 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1wfyA8 PRO 36 HB3 0.03 0.13 0.06 -0.04 2.02 2.19 1wfyA8 PRO 36 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1wfyA8 PRO 36 HG3 0.02 0.22 0.00 -0.04 2.03 2.23 1wfyA8 PRO 36 HD2 0.02 0.04 0.15 -0.04 3.68 3.84 1wfyA8 PRO 36 HD3 0.03 0.09 0.05 -0.04 3.65 3.77 1wfyA8 THR 37 H 0.02 0.09 0.06 -0.55 8.28 7.89 1wfyA8 THR 37 HA 0.01 0.05 0.36 -0.75 4.39 4.05 1wfyA8 THR 37 HB 0.01 0.04 -0.00 -0.04 4.32 4.32 1wfyA8 THR 37 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 1wfyA8 LYS 38 H 0.02 -0.09 -0.45 -0.55 8.42 7.33 1wfyA8 LYS 38 HA 0.01 -0.03 0.27 -0.75 4.32 3.82 1wfyA8 LYS 38 HB2 0.03 -0.08 -0.08 -0.04 1.87 1.69 1wfyA8 LYS 38 HB3 0.03 0.15 -0.11 -0.04 1.79 1.81 1wfyA8 LYS 38 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1wfyA8 LYS 38 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1wfyA8 LYS 38 HD2 0.03 0.05 -0.17 -0.04 1.69 1.55 1wfyA8 LYS 38 HD3 0.02 -0.20 -0.34 -0.04 1.68 1.12 1wfyA8 LYS 38 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1wfyA8 LYS 38 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1wfyA8 ARG 39 H 0.01 -0.06 0.14 -0.55 8.46 7.99 1wfyA8 ARG 39 HA -0.00 0.32 0.63 -0.75 4.34 4.54 1wfyA8 ARG 39 HB2 0.01 -0.33 0.12 -0.04 1.90 1.66 1wfyA8 ARG 39 HB3 -0.00 0.15 0.18 -0.04 1.80 2.09 1wfyA8 ARG 39 HG2 -0.00 0.28 -0.02 -0.04 1.67 1.89 1wfyA8 ARG 39 HG3 0.00 -0.09 0.03 -0.04 1.67 1.58 1wfyA8 ARG 39 HD2 0.00 -0.16 0.03 -0.04 3.22 3.06 1wfyA8 ARG 39 HD3 -0.00 0.14 0.11 -0.04 3.22 3.42 1wfyA8 LEU 40 H -0.01 1.03 0.34 -0.55 8.37 9.18 1wfyA8 LEU 40 HA -0.02 0.14 0.61 -0.75 4.35 4.33 1wfyA8 LEU 40 HB2 -0.05 0.38 0.29 -0.04 1.64 2.22 1wfyA8 LEU 40 HB3 -0.04 -0.13 0.01 -0.04 1.64 1.44 1wfyA8 LEU 40 HG -0.15 0.01 -0.15 -0.04 1.64 1.31 1wfyA8 LEU 40 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.58 1wfyA8 LEU 40 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 1wfyA8 GLN 41 H 0.00 0.20 -0.02 -0.55 8.47 8.11 1wfyA8 GLN 41 HA 0.02 0.21 0.61 -0.75 4.36 4.44 1wfyA8 GLN 41 HB2 0.01 0.05 0.03 -0.04 2.15 2.20 1wfyA8 GLN 41 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 1wfyA8 GLN 41 HG2 0.01 -0.17 0.01 -0.04 2.40 2.21 1wfyA8 GLN 41 HG3 0.01 0.05 -0.28 -0.04 2.39 2.13 1wfyA8 GLN 41 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 1wfyA8 GLN 41 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1wfyA8 GLU 42 H 0.02 0.06 -0.18 -0.55 8.60 7.95 1wfyA8 GLU 42 HA 0.02 0.15 0.49 -0.75 4.29 4.20 1wfyA8 GLU 42 HB2 0.02 -0.11 0.06 -0.04 2.09 2.02 1wfyA8 GLU 42 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 1wfyA8 GLU 42 HG2 0.01 -0.11 -0.01 -0.04 2.34 2.20 1wfyA8 GLU 42 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1wfyA8 ALA 43 H 0.04 0.18 -0.55 -0.55 8.40 7.52 1wfyA8 ALA 43 HA 0.06 0.11 0.56 -0.75 4.34 4.32 1wfyA8 ALA 43 HB3 0.10 0.04 -0.02 -0.04 1.41 1.49 1wfyA8 LEU 44 H 0.06 0.07 -0.56 -0.55 8.37 7.39 1wfyA8 LEU 44 HA 0.10 0.17 0.64 -0.75 4.35 4.51 1wfyA8 LEU 44 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 1wfyA8 LEU 44 HB3 0.07 -0.10 0.03 -0.04 1.64 1.60 1wfyA8 LEU 44 HG 0.06 0.06 0.02 -0.04 1.64 1.75 1wfyA8 LEU 44 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.91 1wfyA8 LEU 44 HD23 0.21 0.01 -0.30 -0.04 0.89 0.78 1wfyA8 GLN 45 H 0.04 0.13 -0.52 -0.55 8.47 7.58 1wfyA8 GLN 45 HA 0.03 -0.01 0.37 -0.75 4.36 4.00 1wfyA8 GLN 45 HB2 0.03 0.09 0.18 -0.04 2.15 2.41 1wfyA8 GLN 45 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 1wfyA8 GLN 45 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1wfyA8 GLN 45 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.29 1wfyA8 GLN 45 HE21 0.02 -0.05 0.01 -0.04 6.97 6.90 1wfyA8 GLN 45 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1wfyA8 PRO 46 HA 0.01 0.08 0.44 -0.51 4.44 4.46 1wfyA8 PRO 46 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 1wfyA8 PRO 46 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1wfyA8 PRO 46 HG2 0.03 0.17 -0.02 -0.04 2.03 2.17 1wfyA8 PRO 46 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1wfyA8 PRO 46 HD2 0.05 0.05 -0.89 -0.04 3.68 2.84 1wfyA8 PRO 46 HD3 0.03 0.29 0.01 -0.04 3.65 3.94 1wfyA8 ILE 47 H 0.06 0.17 -1.06 -0.55 8.25 6.87 1wfyA8 ILE 47 HA 0.07 0.20 0.78 -0.75 4.18 4.48 1wfyA8 ILE 47 HB 0.11 -0.00 0.13 -0.04 1.89 2.08 1wfyA8 ILE 47 HG12 0.06 0.12 -0.09 -0.04 1.49 1.54 1wfyA8 ILE 47 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 1wfyA8 ILE 47 HG23 0.23 -0.01 -0.17 -0.04 0.93 0.94 1wfyA8 ILE 47 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 1wfyA8 LEU 48 H 0.08 1.00 0.16 -0.55 8.37 9.06 1wfyA8 LEU 48 HA 0.13 0.07 0.38 -0.75 4.35 4.18 1wfyA8 LEU 48 HB2 0.05 0.05 -0.10 -0.04 1.64 1.60 1wfyA8 LEU 48 HB3 0.05 -0.14 -0.44 -0.04 1.64 1.07 1wfyA8 LEU 48 HG 0.07 0.14 -0.00 -0.04 1.64 1.81 1wfyA8 LEU 48 HD13 0.04 -0.04 -0.31 -0.04 0.93 0.57 1wfyA8 LEU 48 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 1wfyA8 ALA 49 H 0.04 0.50 -0.16 -0.55 8.40 8.23 1wfyA8 ALA 49 HA 0.02 0.12 0.44 -0.75 4.34 4.16 1wfyA8 ALA 49 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1wfyA8 LYS 50 H -0.03 0.14 -0.64 -0.55 8.42 7.35 1wfyA8 LYS 50 HA -0.08 0.11 0.59 -0.75 4.32 4.18 1wfyA8 LYS 50 HB2 -0.09 0.12 0.08 -0.04 1.87 1.94 1wfyA8 LYS 50 HB3 -0.27 0.06 0.06 -0.04 1.79 1.59 1wfyA8 LYS 50 HG2 -0.13 -0.00 0.16 -0.04 1.46 1.44 1wfyA8 LYS 50 HG3 -0.08 -0.05 0.05 -0.04 1.46 1.34 1wfyA8 LYS 50 HD2 -0.10 0.01 0.05 -0.04 1.69 1.61 1wfyA8 LYS 50 HD3 -0.22 0.02 0.05 -0.04 1.68 1.48 1wfyA8 LYS 50 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.91 1wfyA8 LYS 50 HE3 -0.06 -0.03 0.03 -0.04 2.99 2.89 1wfyA8 HIS 51 H 0.04 0.03 -0.88 -0.55 8.41 7.06 1wfyA8 HIS 51 HA 0.00 0.20 0.86 -0.75 4.63 4.94 1wfyA8 HIS 51 HB2 0.01 -0.00 0.11 -0.04 3.26 3.34 1wfyA8 HIS 51 HB3 0.01 -0.07 0.11 -0.04 3.20 3.20 1wfyA8 HIS 51 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 1wfyA8 HIS 51 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 1wfyA8 GLY 52 H 0.03 0.15 -0.31 -0.55 8.43 7.75 1wfyA8 GLY 52 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1wfyA8 GLY 52 HA3 0.03 -0.02 0.34 -0.51 4.01 3.85 1wfyA8 LEU 53 H 0.08 0.36 -0.35 -0.55 8.37 7.91 1wfyA8 LEU 53 HA 0.03 0.18 0.65 -0.75 4.35 4.46 1wfyA8 LEU 53 HB2 0.06 -0.12 0.04 -0.04 1.64 1.59 1wfyA8 LEU 53 HB3 0.03 -0.14 0.15 -0.04 1.64 1.64 1wfyA8 LEU 53 HG 0.09 0.27 -0.17 -0.04 1.64 1.79 1wfyA8 LEU 53 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1wfyA8 LEU 53 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1wfyA8 SER 54 H 0.03 0.24 0.18 -0.55 8.46 8.37 1wfyA8 SER 54 HA 0.02 0.16 0.53 -0.75 4.49 4.46 1wfyA8 SER 54 HB2 0.02 0.05 -0.16 -0.04 3.95 3.82 1wfyA8 SER 54 HB3 0.02 -0.22 0.02 -0.04 3.93 3.70 1wfyA8 LEU 55 H 0.02 0.21 0.14 -0.55 8.37 8.19 1wfyA8 LEU 55 HA 0.02 0.16 0.62 -0.75 4.35 4.40 1wfyA8 LEU 55 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1wfyA8 LEU 55 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1wfyA8 LEU 55 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 1wfyA8 LEU 55 HD13 0.02 0.03 -0.02 -0.04 0.93 0.91 1wfyA8 LEU 55 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 1wfyA8 ASP 56 H 0.01 0.03 -0.15 -0.55 8.40 7.74 1wfyA8 ASP 56 HA 0.01 0.28 0.84 -0.75 4.63 5.00 1wfyA8 ASP 56 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 1wfyA8 ASP 56 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 1wfyA8 GLN 57 H 0.01 0.06 -0.59 -0.55 8.47 7.41 1wfyA8 GLN 57 HA 0.01 0.23 0.87 -0.75 4.36 4.71 1wfyA8 GLN 57 HB2 0.02 -0.14 0.02 -0.04 2.15 2.01 1wfyA8 GLN 57 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 1wfyA8 GLN 57 HG2 0.01 -0.13 -0.51 -0.04 2.40 1.73 1wfyA8 GLN 57 HG3 0.01 0.03 -0.12 -0.04 2.39 2.28 1wfyA8 GLN 57 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1wfyA8 GLN 57 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1wfyA8 VAL 58 H 0.02 0.15 0.11 -0.55 8.24 7.97 1wfyA8 VAL 58 HA 0.02 0.26 0.72 -0.75 4.13 4.37 1wfyA8 VAL 58 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1wfyA8 VAL 58 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 1wfyA8 VAL 58 HG23 0.02 0.02 -0.13 -0.04 0.95 0.83 1wfyA8 VAL 59 H 0.04 0.23 0.05 -0.55 8.24 8.01 1wfyA8 VAL 59 HA 0.04 0.14 0.91 -0.75 4.13 4.47 1wfyA8 VAL 59 HB 0.06 0.10 0.14 -0.04 2.12 2.37 1wfyA8 VAL 59 HG13 0.05 0.02 -0.12 -0.04 0.97 0.89 1wfyA8 VAL 59 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1wfyA8 LEU 60 H 0.04 0.17 0.09 -0.55 8.37 8.12 1wfyA8 LEU 60 HA 0.01 0.14 0.74 -0.75 4.35 4.49 1wfyA8 LEU 60 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.56 1wfyA8 LEU 60 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.56 1wfyA8 LEU 60 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 1wfyA8 LEU 60 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.55 1wfyA8 LEU 60 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 1wfyA8 HIS 61 H -0.12 0.34 0.17 -0.55 8.41 8.26 1wfyA8 HIS 61 HA -0.02 -0.18 0.55 -0.75 4.63 4.23 1wfyA8 HIS 61 HB2 -0.01 0.12 0.04 -0.04 3.26 3.37 1wfyA8 HIS 61 HB3 -0.01 0.08 -0.17 -0.04 3.20 3.05 1wfyA8 HIS 61 HD2 -0.01 0.04 -0.15 -0.04 6.97 6.81 1wfyA8 HIS 61 HE1 -0.00 -0.09 -0.06 -0.04 7.75 7.56 1wfyA8 ARG 62 H 0.02 0.06 0.15 -0.55 8.46 8.14 1wfyA8 ARG 62 HA -0.08 -0.04 0.54 -0.75 4.34 4.01 1wfyA8 ARG 62 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 1wfyA8 ARG 62 HB3 0.00 0.03 -0.07 -0.04 1.80 1.72 1wfyA8 ARG 62 HG2 -0.03 0.11 0.06 -0.04 1.67 1.76 1wfyA8 ARG 62 HG3 -0.04 -0.03 -0.00 -0.04 1.67 1.56 1wfyA8 ARG 62 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 1wfyA8 ARG 62 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1wfyA8 PRO 63 HA 0.02 0.12 0.58 -0.51 4.44 4.64 1wfyA8 PRO 63 HB2 0.00 0.01 0.12 -0.04 2.28 2.37 1wfyA8 PRO 63 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1wfyA8 PRO 63 HG2 -0.01 -0.05 0.20 -0.04 2.03 2.14 1wfyA8 PRO 63 HG3 -0.02 0.12 0.12 -0.04 2.03 2.21 1wfyA8 PRO 63 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 1wfyA8 PRO 63 HD3 -0.05 0.15 0.42 -0.04 3.65 4.14 1wfyA8 GLY 64 H 0.09 0.34 0.14 -0.55 8.43 8.46 1wfyA8 GLY 64 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1wfyA8 GLY 64 HA3 0.02 0.13 0.80 -0.51 4.01 4.45 1wfyA8 GLU 65 H 0.05 0.05 -0.34 -0.55 8.60 7.81 1wfyA8 GLU 65 HA 0.02 -0.06 0.28 -0.75 4.29 3.78 1wfyA8 GLU 65 HB2 0.09 0.07 -0.01 -0.04 2.09 2.21 1wfyA8 GLU 65 HB3 0.03 0.08 -0.01 -0.04 1.99 2.06 1wfyA8 GLU 65 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.25 1wfyA8 GLU 65 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 1wfyA8 LYS 66 H 0.00 -0.03 0.16 -0.55 8.42 7.99 1wfyA8 LYS 66 HA -0.03 0.20 0.67 -0.75 4.32 4.41 1wfyA8 LYS 66 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1wfyA8 LYS 66 HB3 -0.01 -0.14 0.21 -0.04 1.79 1.80 1wfyA8 LYS 66 HG2 -0.03 0.06 0.03 -0.04 1.46 1.48 1wfyA8 LYS 66 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.40 1wfyA8 LYS 66 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 1wfyA8 LYS 66 HD3 -0.03 0.01 -0.13 -0.04 1.68 1.49 1wfyA8 LYS 66 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1wfyA8 LYS 66 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1wfyA8 GLN 67 H -0.02 -0.04 0.10 -0.55 8.47 7.97 1wfyA8 GLN 67 HA -0.05 0.17 0.52 -0.75 4.36 4.24 1wfyA8 GLN 67 HB2 -0.02 0.06 0.11 -0.04 2.15 2.25 1wfyA8 GLN 67 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.98 1wfyA8 GLN 67 HG2 -0.01 0.23 -0.55 -0.04 2.40 2.03 1wfyA8 GLN 67 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.24 1wfyA8 GLN 67 HE21 -0.00 -0.05 0.04 -0.04 6.97 6.91 1wfyA8 GLN 67 HE22 -0.01 0.04 0.03 -0.04 7.69 7.72 1wfyA8 PRO 68 HA 0.06 0.07 0.60 -0.51 4.44 4.66 1wfyA8 PRO 68 HB2 0.02 0.07 0.07 -0.04 2.28 2.40 1wfyA8 PRO 68 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1wfyA8 PRO 68 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1wfyA8 PRO 68 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 1wfyA8 PRO 68 HD2 -0.02 0.02 0.20 -0.04 3.68 3.84 1wfyA8 PRO 68 HD3 -0.05 0.15 0.22 -0.04 3.65 3.92 1wfyA8 MET 69 H 0.07 0.14 0.33 -0.55 8.47 8.47 1wfyA8 MET 69 HA 0.01 0.01 0.31 -0.75 4.52 4.10 1wfyA8 MET 69 HB2 0.01 0.01 -0.17 -0.04 2.15 1.96 1wfyA8 MET 69 HB3 -0.02 0.02 -0.11 -0.04 2.03 1.88 1wfyA8 MET 69 HG2 0.01 0.06 0.06 -0.04 2.63 2.71 1wfyA8 MET 69 HG3 0.01 -0.23 0.09 -0.04 2.56 2.39 1wfyA8 MET 69 HE3 -0.08 0.01 -0.13 -0.04 2.10 1.87 1wfyA8 ASP 70 H -0.01 0.13 0.14 -0.55 8.40 8.11 1wfyA8 ASP 70 HA -0.00 0.25 0.90 -0.75 4.63 5.02 1wfyA8 ASP 70 HB2 -0.01 0.04 0.17 -0.04 2.71 2.87 1wfyA8 ASP 70 HB3 -0.01 -0.16 0.03 -0.04 2.70 2.52 1wfyA8 LEU 71 H -0.01 0.28 0.16 -0.55 8.37 8.26 1wfyA8 LEU 71 HA -0.03 0.17 0.39 -0.75 4.35 4.12 1wfyA8 LEU 71 HB2 -0.00 0.02 0.04 -0.04 1.64 1.66 1wfyA8 LEU 71 HB3 -0.00 -0.14 -0.13 -0.04 1.64 1.32 1wfyA8 LEU 71 HG -0.00 0.07 0.03 -0.04 1.64 1.70 1wfyA8 LEU 71 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1wfyA8 LEU 71 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.70 1wfyA8 GLU 72 H -0.01 0.07 -0.25 -0.55 8.60 7.87 1wfyA8 GLU 72 HA -0.00 -0.02 0.34 -0.75 4.29 3.84 1wfyA8 GLU 72 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1wfyA8 GLU 72 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.97 1wfyA8 GLU 72 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 1wfyA8 GLU 72 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1wfyA8 ASN 73 H -0.02 0.26 -0.61 -0.55 8.53 7.61 1wfyA8 ASN 73 HA -0.02 0.08 0.44 -0.75 4.76 4.52 1wfyA8 ASN 73 HB2 -0.04 0.02 -0.04 -0.04 2.88 2.78 1wfyA8 ASN 73 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1wfyA8 ASN 73 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 1wfyA8 ASN 73 HD22 -0.02 -0.16 0.11 -0.04 7.74 7.62 1wfyA8 PRO 74 HA -0.01 0.22 0.75 -0.51 4.44 4.88 1wfyA8 PRO 74 HB2 -0.00 -0.17 0.00 -0.04 2.28 2.07 1wfyA8 PRO 74 HB3 -0.00 0.38 0.18 -0.04 2.02 2.53 1wfyA8 PRO 74 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 1wfyA8 PRO 74 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1wfyA8 PRO 74 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1wfyA8 PRO 74 HD3 -0.01 0.14 0.26 -0.04 3.65 4.00 1wfyA8 VAL 75 H -0.01 0.52 0.06 -0.55 8.24 8.26 1wfyA8 VAL 75 HA -0.14 0.01 0.23 -0.75 4.13 3.48 1wfyA8 VAL 75 HB 0.06 0.02 -0.12 -0.04 2.12 2.04 1wfyA8 VAL 75 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 1wfyA8 VAL 75 HG23 0.07 0.02 -0.06 -0.04 0.95 0.94 1wfyA8 SER 76 H -0.00 0.30 -0.62 -0.55 8.46 7.59 1wfyA8 SER 76 HA 0.02 0.06 0.27 -0.75 4.49 4.08 1wfyA8 SER 76 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1wfyA8 SER 76 HB3 0.01 -0.02 -0.17 -0.04 3.93 3.71 1wfyA8 SER 77 H -0.04 0.70 -0.51 -0.55 8.46 8.07 1wfyA8 SER 77 HA -0.02 0.15 0.73 -0.75 4.49 4.59 1wfyA8 SER 77 HB2 -0.03 0.14 0.06 -0.04 3.95 4.07 1wfyA8 SER 77 HB3 -0.04 -0.04 -0.07 -0.04 3.93 3.74 1wfyA8 VAL 78 H -0.08 0.45 -0.36 -0.55 8.24 7.70 1wfyA8 VAL 78 HA -0.09 0.15 0.85 -0.75 4.13 4.29 1wfyA8 VAL 78 HB -0.29 -0.02 0.10 -0.04 2.12 1.88 1wfyA8 VAL 78 HG13 -0.13 -0.04 -0.29 -0.04 0.97 0.46 1wfyA8 VAL 78 HG23 -0.52 0.07 0.00 -0.04 0.95 0.46 1wfyA8 ALA 79 H -0.01 0.16 -0.43 -0.55 8.40 7.57 1wfyA8 ALA 79 HA 0.15 0.26 0.77 -0.75 4.34 4.76 1wfyA8 ALA 79 HB3 0.06 -0.01 0.07 -0.04 1.41 1.48 1wfyA8 SER 80 H 0.03 0.21 -0.38 -0.55 8.46 7.77 1wfyA8 SER 80 HA 0.04 0.15 0.61 -0.75 4.49 4.54 1wfyA8 SER 80 HB2 0.01 -0.03 -0.23 -0.04 3.95 3.65 1wfyA8 SER 80 HB3 0.01 -0.04 0.02 -0.04 3.93 3.87 1wfyA8 GLN 81 H 0.02 0.07 0.11 -0.55 8.47 8.12 1wfyA8 GLN 81 HA 0.01 0.02 0.33 -0.75 4.36 3.97 1wfyA8 GLN 81 HB2 0.00 0.11 -0.14 -0.04 2.15 2.08 1wfyA8 GLN 81 HB3 0.00 -0.05 0.19 -0.04 2.02 2.12 1wfyA8 GLN 81 HG2 0.00 0.01 0.06 -0.04 2.40 2.44 1wfyA8 GLN 81 HG3 0.00 -0.06 -0.15 -0.04 2.39 2.14 1wfyA8 GLN 81 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 1wfyA8 GLN 81 HE22 0.00 0.01 0.03 -0.04 7.69 7.68 1wfyA8 THR 82 H 0.01 0.17 0.18 -0.55 8.28 8.09 1wfyA8 THR 82 HA 0.04 0.21 0.93 -0.75 4.39 4.81 1wfyA8 THR 82 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1wfyA8 THR 82 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 1wfyA8 LEU 83 H 0.04 0.52 0.19 -0.55 8.37 8.58 1wfyA8 LEU 83 HA -0.05 0.08 0.67 -0.75 4.35 4.29 1wfyA8 LEU 83 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1wfyA8 LEU 83 HB3 -0.07 -0.10 -0.01 -0.04 1.64 1.42 1wfyA8 LEU 83 HG -0.03 0.07 0.00 -0.04 1.64 1.65 1wfyA8 LEU 83 HD13 -0.25 0.01 -0.03 -0.04 0.93 0.62 1wfyA8 LEU 83 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1wfyA8 VAL 84 H -0.19 0.36 0.08 -0.55 8.24 7.94 1wfyA8 VAL 84 HA -0.11 0.01 1.12 -0.75 4.13 4.40 1wfyA8 VAL 84 HB -0.46 0.30 0.12 -0.04 2.12 2.03 1wfyA8 VAL 84 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 1wfyA8 VAL 84 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 1wfyA8 LEU 85 H -0.07 0.62 0.39 -0.55 8.37 8.76 1wfyA8 LEU 85 HA -0.06 0.21 0.95 -0.75 4.35 4.70 1wfyA8 LEU 85 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.45 1wfyA8 LEU 85 HB3 -0.03 0.05 0.07 -0.04 1.64 1.69 1wfyA8 LEU 85 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 1wfyA8 LEU 85 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.57 1wfyA8 LEU 85 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1wfyA8 ASP 86 H 0.05 0.43 0.21 -0.55 8.40 8.54 1wfyA8 ASP 86 HA 0.04 0.17 1.08 -0.75 4.63 5.16 1wfyA8 ASP 86 HB2 0.21 0.06 0.13 -0.04 2.71 3.07 1wfyA8 ASP 86 HB3 0.08 0.04 0.17 -0.04 2.70 2.94 1wfyA8 THR 87 H 0.01 0.15 0.00 -0.55 8.28 7.89 1wfyA8 THR 87 HA 0.01 -0.02 0.40 -0.75 4.39 4.03 1wfyA8 THR 87 HB 0.00 0.09 0.05 -0.04 4.32 4.43 1wfyA8 THR 87 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1wfyA8 PRO 88 HA 0.01 0.17 0.55 -0.51 4.44 4.65 1wfyA8 PRO 88 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1wfyA8 PRO 88 HB3 0.01 0.13 0.14 -0.04 2.02 2.26 1wfyA8 PRO 88 HG2 0.01 0.09 0.02 -0.04 2.03 2.11 1wfyA8 PRO 88 HG3 0.01 0.01 -0.05 -0.04 2.03 1.95 1wfyA8 PRO 88 HD2 0.01 0.04 0.13 -0.04 3.68 3.82 1wfyA8 PRO 88 HD3 0.01 0.02 0.09 -0.04 3.65 3.73 1wfyA8 PRO 89 HA 0.01 0.11 0.44 -0.51 4.44 4.48 1wfyA8 PRO 89 HB2 0.00 -0.01 0.23 -0.04 2.28 2.47 1wfyA8 PRO 89 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1wfyA8 PRO 89 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 1wfyA8 PRO 89 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1wfyA8 PRO 89 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 1wfyA8 PRO 89 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1wfyA8 ASP 90 H 0.01 0.69 -0.45 -0.55 8.40 8.10 1wfyA8 ASP 90 HA 0.01 -0.03 0.29 -0.75 4.63 4.14 1wfyA8 ASP 90 HB2 0.01 -0.06 -0.00 -0.04 2.71 2.61 1wfyA8 ASP 90 HB3 0.01 0.20 0.28 -0.04 2.70 3.14 1wfyA8 ALA 91 H 0.01 0.17 -0.06 -0.55 8.40 7.97 1wfyA8 ALA 91 HA 0.01 0.08 0.48 -0.75 4.34 4.15 1wfyA8 ALA 91 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1wfyA8 LYS 92 H 0.01 0.22 0.02 -0.55 8.42 8.12 1wfyA8 LYS 92 HA 0.01 0.17 0.91 -0.75 4.32 4.65 1wfyA8 LYS 92 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1wfyA8 LYS 92 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1wfyA8 LYS 92 HG2 0.01 0.09 -0.16 -0.04 1.46 1.35 1wfyA8 LYS 92 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 1wfyA8 LYS 92 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1wfyA8 LYS 92 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 1wfyA8 LYS 92 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1wfyA8 LYS 92 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.87 1wfyA8 MET 93 H 0.01 0.27 -0.08 -0.55 8.47 8.13 1wfyA8 MET 93 HA 0.01 0.07 0.59 -0.75 4.52 4.44 1wfyA8 MET 93 HB2 0.02 0.06 -0.31 -0.04 2.15 1.87 1wfyA8 MET 93 HB3 0.03 0.03 0.02 -0.04 2.03 2.07 1wfyA8 MET 93 HG2 0.02 -0.05 -0.06 -0.04 2.63 2.50 1wfyA8 MET 93 HG3 0.03 0.04 -0.13 -0.04 2.56 2.46 1wfyA8 MET 93 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.93 1wfyA8 SER 94 H 0.01 0.11 -0.09 -0.55 8.46 7.94 1wfyA8 SER 94 HA 0.01 0.13 0.43 -0.75 4.49 4.32 1wfyA8 SER 94 HB2 0.01 0.17 -0.27 -0.04 3.95 3.82 1wfyA8 SER 94 HB3 0.01 -0.13 0.03 -0.04 3.93 3.80 1wfyA8 GLU 95 H 0.01 0.09 0.01 -0.55 8.60 8.16 1wfyA8 GLU 95 HA 0.00 0.11 0.49 -0.75 4.29 4.14 1wfyA8 GLU 95 HB2 0.00 0.00 -0.33 -0.04 2.09 1.72 1wfyA8 GLU 95 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 1wfyA8 GLU 95 HG2 0.00 -0.03 0.15 -0.04 2.34 2.42 1wfyA8 GLU 95 HG3 0.00 0.12 0.13 -0.04 2.34 2.55 1wfyA8 ALA 96 H 0.00 0.34 0.22 -0.55 8.40 8.41 1wfyA8 ALA 96 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1wfyA8 ALA 96 HB3 0.00 0.01 -0.14 -0.04 1.41 1.25 1wfyA8 ARG 97 H 0.00 0.21 -0.01 -0.55 8.46 8.11 1wfyA8 ARG 97 HA 0.00 0.10 0.64 -0.75 4.34 4.34 1wfyA8 ARG 97 HB2 0.00 -0.04 -0.30 -0.04 1.90 1.53 1wfyA8 ARG 97 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 1wfyA8 ARG 97 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 1wfyA8 ARG 97 HG3 0.00 0.07 -0.08 -0.04 1.67 1.63 1wfyA8 ARG 97 HD2 0.00 0.14 0.20 -0.04 3.22 3.52 1wfyA8 ARG 97 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 1wfyA8 SER 98 H 0.00 0.13 0.05 -0.55 8.46 8.10 1wfyA8 SER 98 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 1wfyA8 SER 98 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1wfyA8 SER 98 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1wfyA8 SER 99 H 0.00 0.11 0.09 -0.55 8.46 8.12 1wfyA8 SER 99 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 1wfyA8 SER 99 HB2 0.00 0.16 0.02 -0.04 3.95 4.09 1wfyA8 SER 99 HB3 0.00 0.05 -0.12 -0.04 3.93 3.83 1wfyA8 GLY 100 H 0.00 0.09 0.08 -0.55 8.43 8.06 1wfyA8 GLY 100 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 1wfyA8 GLY 100 HA3 0.00 -0.00 0.38 -0.51 4.01 3.87 1wfyA8 PRO 101 HA 0.00 0.12 0.57 -0.51 4.44 4.62 1wfyA8 PRO 101 HB2 0.00 -0.06 0.00 -0.04 2.28 2.19 1wfyA8 PRO 101 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1wfyA8 PRO 101 HG2 0.00 -0.04 0.05 -0.04 2.03 2.00 1wfyA8 PRO 101 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 1wfyA8 PRO 101 HD2 0.00 -0.01 0.21 -0.04 3.68 3.84 1wfyA8 PRO 101 HD3 0.00 0.09 0.04 -0.04 3.65 3.74 1wfyA8 SER 102 H 0.00 0.26 0.12 -0.55 8.46 8.29 1wfyA8 SER 102 HA 0.00 0.06 0.72 -0.75 4.49 4.52 1wfyA8 SER 102 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 1wfyA8 SER 102 HB3 0.00 -0.03 -0.11 -0.04 3.93 3.75 1wfyA8 SER 103 H 0.00 0.06 0.10 -0.55 8.46 8.08 1wfyA8 SER 103 HA 0.00 0.26 0.89 -0.75 4.49 4.88 1wfyA8 SER 103 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 1wfyA8 SER 103 HB3 0.00 0.03 0.02 -0.04 3.93 3.95 1wfyA8 GLY 104 H 0.00 0.05 0.05 -0.55 8.43 7.98 1wfyA8 GLY 104 HA2 0.00 0.18 0.34 -0.51 4.01 4.02 1wfyA8 GLY 104 HA3 0.00 0.04 0.19 -0.51 4.01 3.73