============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 14.083 1.369 8.249 -99.200 -91.000 PHE 11 1.000 6.055 12.187 -1.872 -99.200 -91.000 PHE 28 1.000 4.596 13.514 7.527 -99.200 -91.000 HIS 31 0.900 -3.259 6.778 14.924 -99.200 -91.000 PHE 50 1.000 9.388 16.648 -3.275 -99.200 -91.000 PHE 52 1.000 10.562 12.776 1.304 -99.200 -91.000 PHE 55 1.000 6.279 8.900 11.526 -99.200 -91.000 HIS 74 0.900 -2.329 20.928 1.743 -99.200 -91.000 PHE 88 1.000 22.061 16.082 -7.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fy1A5 MET 1 HA 0.01 -0.04 0.20 -0.75 4.52 3.95 2fy1A5 MET 1 HB2 0.01 -0.00 0.04 -0.04 2.15 2.16 2fy1A5 MET 1 HB3 0.01 -0.03 -0.01 -0.04 2.03 1.95 2fy1A5 MET 1 HG2 0.00 -0.00 -0.05 -0.04 2.63 2.54 2fy1A5 MET 1 HG3 0.01 -0.01 -0.20 -0.04 2.56 2.31 2fy1A5 MET 1 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 2fy1A5 VAL 2 H 0.01 0.27 0.10 -0.55 8.24 8.07 2fy1A5 VAL 2 HA 0.00 0.08 0.62 -0.75 4.13 4.08 2fy1A5 VAL 2 HB 0.04 0.14 -0.24 -0.04 2.12 2.02 2fy1A5 VAL 2 HG13 0.04 0.06 -0.25 -0.04 0.97 0.77 2fy1A5 VAL 2 HG23 0.00 -0.08 -0.11 -0.04 0.95 0.73 2fy1A5 GLU 3 H -0.01 0.13 0.06 -0.55 8.60 8.23 2fy1A5 GLU 3 HA -0.00 0.15 0.37 -0.75 4.29 4.05 2fy1A5 GLU 3 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2fy1A5 GLU 3 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2fy1A5 GLU 3 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 2fy1A5 GLU 3 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2fy1A5 ALA 4 H 0.00 -0.05 -0.61 -0.55 8.40 7.20 2fy1A5 ALA 4 HA 0.01 0.21 0.63 -0.75 4.34 4.43 2fy1A5 ALA 4 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2fy1A5 ASP 5 H 0.03 -0.03 0.07 -0.55 8.40 7.92 2fy1A5 ASP 5 HA 0.05 0.22 0.71 -0.75 4.63 4.85 2fy1A5 ASP 5 HB2 0.04 0.07 -0.10 -0.04 2.71 2.68 2fy1A5 ASP 5 HB3 0.06 -0.04 0.05 -0.04 2.70 2.74 2fy1A5 HIS 6 H 0.08 0.06 -0.00 -0.55 8.41 8.00 2fy1A5 HIS 6 HA 0.03 0.06 0.31 -0.75 4.63 4.27 2fy1A5 HIS 6 HB2 0.03 0.24 0.21 -0.04 3.26 3.69 2fy1A5 HIS 6 HB3 0.03 0.02 0.12 -0.04 3.20 3.33 2fy1A5 HIS 6 HD2 0.02 0.07 0.09 -0.04 6.97 7.10 2fy1A5 HIS 6 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 2fy1A5 PRO 7 HA -0.01 0.19 0.38 -0.51 4.44 4.49 2fy1A5 PRO 7 HB2 -0.06 0.07 0.06 -0.04 2.28 2.31 2fy1A5 PRO 7 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2fy1A5 PRO 7 HG2 -0.12 0.13 -0.01 -0.04 2.03 1.99 2fy1A5 PRO 7 HG3 -0.06 0.02 -0.01 -0.04 2.03 1.94 2fy1A5 PRO 7 HD2 -0.14 0.13 0.09 -0.04 3.68 3.73 2fy1A5 PRO 7 HD3 -0.03 -0.05 0.08 -0.04 3.65 3.60 2fy1A5 GLY 8 H -0.53 0.08 -0.63 -0.55 8.43 6.80 2fy1A5 GLY 8 HA2 -0.04 -0.02 0.18 -0.51 4.01 3.62 2fy1A5 GLY 8 HA3 -0.14 0.06 0.22 -0.51 4.01 3.65 2fy1A5 LYS 9 H 0.10 0.18 -0.39 -0.55 8.42 7.76 2fy1A5 LYS 9 HA 0.24 0.30 1.09 -0.75 4.32 5.20 2fy1A5 LYS 9 HB2 0.17 -0.02 -0.14 -0.04 1.87 1.84 2fy1A5 LYS 9 HB3 0.21 -0.02 -0.03 -0.04 1.79 1.92 2fy1A5 LYS 9 HG2 0.41 -0.01 -0.22 -0.04 1.46 1.60 2fy1A5 LYS 9 HG3 0.20 0.04 -0.37 -0.04 1.46 1.29 2fy1A5 LYS 9 HD2 0.11 0.01 -0.19 -0.04 1.69 1.58 2fy1A5 LYS 9 HD3 0.14 -0.01 -0.18 -0.04 1.68 1.59 2fy1A5 LYS 9 HE2 0.02 -0.01 -0.21 -0.04 2.99 2.76 2fy1A5 LYS 9 HE3 0.18 -0.02 -0.22 -0.04 2.99 2.88 2fy1A5 LEU 10 H 0.29 0.68 0.37 -0.55 8.37 9.17 2fy1A5 LEU 10 HA 0.16 0.11 1.00 -0.75 4.35 4.87 2fy1A5 LEU 10 HB2 0.63 0.06 0.13 -0.04 1.64 2.42 2fy1A5 LEU 10 HB3 0.38 -0.02 -0.15 -0.04 1.64 1.81 2fy1A5 LEU 10 HG 0.10 0.11 -0.04 -0.04 1.64 1.78 2fy1A5 LEU 10 HD13 0.14 0.01 -0.28 -0.04 0.93 0.76 2fy1A5 LEU 10 HD23 0.12 0.00 -0.12 -0.04 0.89 0.86 2fy1A5 PHE 11 H 0.07 0.76 0.31 -0.55 8.34 8.92 2fy1A5 PHE 11 HA -0.85 0.31 0.93 -0.75 4.62 4.26 2fy1A5 PHE 11 HB2 -0.53 -0.05 -0.07 -0.04 3.15 2.47 2fy1A5 PHE 11 HB3 -0.14 -0.01 0.00 -0.04 3.06 2.87 2fy1A5 PHE 11 HD2 -0.03 0.09 -0.11 -0.04 7.28 7.19 2fy1A5 PHE 11 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 2fy1A5 PHE 11 HZ -0.12 -0.01 -0.06 -0.04 7.32 7.10 2fy1A5 ILE 12 H 0.20 0.83 0.34 -0.55 8.25 9.08 2fy1A5 ILE 12 HA -0.29 0.38 1.03 -0.75 4.18 4.55 2fy1A5 ILE 12 HB 0.22 -0.03 0.03 -0.04 1.89 2.07 2fy1A5 ILE 12 HG12 -0.93 -0.02 -0.12 -0.04 1.49 0.38 2fy1A5 ILE 12 HG13 -0.38 -0.01 -0.08 -0.04 1.21 0.70 2fy1A5 ILE 12 HG23 0.05 -0.04 -0.25 -0.04 0.93 0.64 2fy1A5 ILE 12 HD13 -0.81 0.03 -0.24 -0.04 0.88 -0.18 2fy1A5 GLY 13 H -0.29 0.74 0.32 -0.55 8.43 8.66 2fy1A5 GLY 13 HA2 0.13 0.05 0.93 -0.51 4.01 4.62 2fy1A5 GLY 13 HA3 -0.27 0.09 0.34 -0.51 4.01 3.65 2fy1A5 GLY 14 H 0.16 0.26 0.10 -0.55 8.43 8.39 2fy1A5 GLY 14 HA2 0.13 0.08 0.44 -0.51 4.01 4.15 2fy1A5 GLY 14 HA3 0.26 0.19 0.73 -0.51 4.01 4.68 2fy1A5 LEU 15 H 0.11 0.17 -0.01 -0.55 8.37 8.09 2fy1A5 LEU 15 HA -0.23 -0.00 0.36 -0.75 4.35 3.73 2fy1A5 LEU 15 HB2 0.13 0.42 0.16 -0.04 1.64 2.31 2fy1A5 LEU 15 HB3 0.05 -0.01 0.11 -0.04 1.64 1.75 2fy1A5 LEU 15 HG 0.16 -0.09 -0.42 -0.04 1.64 1.25 2fy1A5 LEU 15 HD13 0.03 0.03 -0.13 -0.04 0.93 0.81 2fy1A5 LEU 15 HD23 0.21 0.02 -0.21 -0.04 0.89 0.86 2fy1A5 ASN 16 H 0.14 0.82 -0.20 -0.55 8.53 8.74 2fy1A5 ASN 16 HA 0.10 0.11 0.30 -0.75 4.76 4.52 2fy1A5 ASN 16 HB2 0.27 -0.01 -0.16 -0.04 2.88 2.94 2fy1A5 ASN 16 HB3 0.28 -0.03 -0.40 -0.04 2.79 2.60 2fy1A5 ASN 16 HD21 0.15 0.01 -0.04 -0.04 7.03 7.11 2fy1A5 ASN 16 HD22 0.06 0.03 0.00 -0.04 7.74 7.79 2fy1A5 ARG 17 H 0.06 0.02 -0.45 -0.55 8.46 7.55 2fy1A5 ARG 17 HA 0.04 -0.00 0.19 -0.75 4.34 3.80 2fy1A5 ARG 17 HB2 0.04 0.12 0.14 -0.04 1.90 2.16 2fy1A5 ARG 17 HB3 0.03 0.03 0.18 -0.04 1.80 2.00 2fy1A5 ARG 17 HG2 0.04 0.07 0.02 -0.04 1.67 1.75 2fy1A5 ARG 17 HG3 0.05 -0.05 0.02 -0.04 1.67 1.65 2fy1A5 ARG 17 HD2 0.05 0.01 -0.02 -0.04 3.22 3.23 2fy1A5 ARG 17 HD3 0.07 -0.09 -0.05 -0.04 3.22 3.11 2fy1A5 GLU 18 H 0.01 0.52 -0.03 -0.55 8.60 8.55 2fy1A5 GLU 18 HA 0.02 0.12 0.69 -0.75 4.29 4.37 2fy1A5 GLU 18 HB2 0.07 0.17 -0.17 -0.04 2.09 2.12 2fy1A5 GLU 18 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 2fy1A5 GLU 18 HG2 0.06 -0.09 -0.27 -0.04 2.34 2.00 2fy1A5 GLU 18 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.30 2fy1A5 THR 19 H -0.14 0.35 0.22 -0.55 8.28 8.15 2fy1A5 THR 19 HA -0.05 0.23 0.88 -0.75 4.39 4.69 2fy1A5 THR 19 HB -0.17 0.07 -0.02 -0.04 4.32 4.16 2fy1A5 THR 19 HG23 -0.49 -0.02 -0.07 -0.04 1.22 0.61 2fy1A5 ASN 20 H -0.04 0.08 0.19 -0.55 8.53 8.21 2fy1A5 ASN 20 HA -0.01 0.20 0.67 -0.75 4.76 4.88 2fy1A5 ASN 20 HB2 -0.01 -0.00 -0.02 -0.04 2.88 2.81 2fy1A5 ASN 20 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.79 2fy1A5 ASN 20 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 2fy1A5 ASN 20 HD22 0.00 0.07 -0.15 -0.04 7.74 7.61 2fy1A5 GLU 21 H -0.01 0.30 0.09 -0.55 8.60 8.43 2fy1A5 GLU 21 HA -0.02 0.01 0.24 -0.75 4.29 3.77 2fy1A5 GLU 21 HB2 -0.04 0.06 0.06 -0.04 2.09 2.13 2fy1A5 GLU 21 HB3 -0.02 0.06 0.09 -0.04 1.99 2.07 2fy1A5 GLU 21 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 2fy1A5 GLU 21 HG3 -0.07 -0.04 0.06 -0.04 2.34 2.25 2fy1A5 LYS 22 H -0.00 -0.04 -1.10 -0.55 8.42 6.73 2fy1A5 LYS 22 HA 0.00 0.14 0.46 -0.75 4.32 4.17 2fy1A5 LYS 22 HB2 0.00 0.03 0.06 -0.04 1.87 1.93 2fy1A5 LYS 22 HB3 0.00 -0.12 0.12 -0.04 1.79 1.75 2fy1A5 LYS 22 HG2 0.01 0.03 -0.04 -0.04 1.46 1.41 2fy1A5 LYS 22 HG3 0.01 0.02 -0.02 -0.04 1.46 1.44 2fy1A5 LYS 22 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2fy1A5 LYS 22 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2fy1A5 LYS 22 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 2fy1A5 LYS 22 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2fy1A5 MET 23 H 0.01 0.19 0.05 -0.55 8.47 8.18 2fy1A5 MET 23 HA 0.06 0.08 0.35 -0.75 4.52 4.26 2fy1A5 MET 23 HB2 0.04 0.01 -0.00 -0.04 2.15 2.16 2fy1A5 MET 23 HB3 -0.01 -0.14 0.13 -0.04 2.03 1.97 2fy1A5 MET 23 HG2 0.06 0.13 -0.18 -0.04 2.63 2.60 2fy1A5 MET 23 HG3 0.18 0.04 -0.83 -0.04 2.56 1.90 2fy1A5 MET 23 HE3 0.07 -0.00 -0.13 -0.04 2.10 2.00 2fy1A5 LEU 24 H 0.04 0.22 -0.36 -0.55 8.37 7.72 2fy1A5 LEU 24 HA 0.21 0.02 0.36 -0.75 4.35 4.19 2fy1A5 LEU 24 HB2 -0.08 0.07 0.19 -0.04 1.64 1.78 2fy1A5 LEU 24 HB3 -0.25 0.07 -0.03 -0.04 1.64 1.38 2fy1A5 LEU 24 HG -0.09 0.03 -0.09 -0.04 1.64 1.45 2fy1A5 LEU 24 HD13 -0.18 0.02 -0.08 -0.04 0.93 0.65 2fy1A5 LEU 24 HD23 0.08 -0.04 -0.42 -0.04 0.89 0.46 2fy1A5 LYS 25 H -0.03 0.53 0.03 -0.55 8.42 8.39 2fy1A5 LYS 25 HA -0.05 -0.00 0.36 -0.75 4.32 3.88 2fy1A5 LYS 25 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 2fy1A5 LYS 25 HB3 -0.01 0.03 0.06 -0.04 1.79 1.82 2fy1A5 LYS 25 HG2 -0.11 -0.09 0.01 -0.04 1.46 1.23 2fy1A5 LYS 25 HG3 -0.06 0.02 0.06 -0.04 1.46 1.45 2fy1A5 LYS 25 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 2fy1A5 LYS 25 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 2fy1A5 LYS 25 HE2 -0.08 -0.01 0.06 -0.04 2.99 2.91 2fy1A5 LYS 25 HE3 -0.13 -0.04 -0.04 -0.04 2.99 2.74 2fy1A5 ALA 26 H 0.05 0.40 -0.40 -0.55 8.40 7.90 2fy1A5 ALA 26 HA 0.06 0.05 0.35 -0.75 4.34 4.05 2fy1A5 ALA 26 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 2fy1A5 VAL 27 H 0.14 0.61 0.10 -0.55 8.24 8.54 2fy1A5 VAL 27 HA 0.05 -0.00 0.22 -0.75 4.13 3.64 2fy1A5 VAL 27 HB 0.24 0.18 0.17 -0.04 2.12 2.67 2fy1A5 VAL 27 HG13 -0.29 -0.03 -0.17 -0.04 0.97 0.44 2fy1A5 VAL 27 HG23 0.05 -0.04 0.03 -0.04 0.95 0.95 2fy1A5 PHE 28 H 0.49 0.52 -0.15 -0.55 8.34 8.65 2fy1A5 PHE 28 HA 0.21 0.06 0.60 -0.75 4.62 4.73 2fy1A5 PHE 28 HB2 -0.02 0.18 0.00 -0.04 3.15 3.27 2fy1A5 PHE 28 HB3 0.04 -0.03 -0.13 -0.04 3.06 2.90 2fy1A5 PHE 28 HD2 0.17 0.13 0.00 -0.04 7.28 7.54 2fy1A5 PHE 28 HE2 0.04 -0.04 -0.16 -0.04 7.38 7.18 2fy1A5 PHE 28 HZ 0.01 -0.03 -0.36 -0.04 7.32 6.90 2fy1A5 GLY 29 H 0.18 0.34 -0.19 -0.55 8.43 8.22 2fy1A5 GLY 29 HA2 0.18 0.15 0.53 -0.51 4.01 4.36 2fy1A5 GLY 29 HA3 0.09 0.10 0.42 -0.51 4.01 4.12 2fy1A5 LYS 30 H 0.15 0.32 -0.68 -0.55 8.42 7.65 2fy1A5 LYS 30 HA 0.10 -0.03 0.31 -0.75 4.32 3.95 2fy1A5 LYS 30 HB2 0.04 0.23 0.12 -0.04 1.87 2.22 2fy1A5 LYS 30 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.61 2fy1A5 LYS 30 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 2fy1A5 LYS 30 HG3 0.06 0.21 -0.03 -0.04 1.46 1.66 2fy1A5 LYS 30 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2fy1A5 LYS 30 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2fy1A5 LYS 30 HE2 0.04 0.00 -0.24 -0.04 2.99 2.75 2fy1A5 LYS 30 HE3 0.01 -0.09 -0.12 -0.04 2.99 2.76 2fy1A5 HIS 31 H 0.22 0.27 -0.22 -0.55 8.41 8.14 2fy1A5 HIS 31 HA 0.04 0.16 0.70 -0.75 4.63 4.78 2fy1A5 HIS 31 HB2 0.01 0.01 -0.11 -0.04 3.26 3.14 2fy1A5 HIS 31 HB3 -0.01 -0.12 -0.07 -0.04 3.20 2.96 2fy1A5 HIS 31 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2fy1A5 HIS 31 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2fy1A5 GLY 32 H 0.24 0.44 -0.08 -0.55 8.43 8.49 2fy1A5 GLY 32 HA2 0.13 0.02 0.21 -0.51 4.01 3.86 2fy1A5 GLY 32 HA3 0.27 0.01 0.44 -0.51 4.01 4.22 2fy1A5 PRO 33 HA 0.07 0.14 0.68 -0.51 4.44 4.82 2fy1A5 PRO 33 HB2 0.07 -0.02 -0.01 -0.04 2.28 2.28 2fy1A5 PRO 33 HB3 0.06 0.09 0.09 -0.04 2.02 2.22 2fy1A5 PRO 33 HG2 0.16 -0.16 0.19 -0.04 2.03 2.18 2fy1A5 PRO 33 HG3 0.08 0.08 0.08 -0.04 2.03 2.22 2fy1A5 PRO 33 HD2 0.15 0.09 0.27 -0.04 3.68 4.14 2fy1A5 PRO 33 HD3 0.09 0.19 0.07 -0.04 3.65 3.96 2fy1A5 ILE 34 H -0.04 0.23 0.15 -0.55 8.25 8.05 2fy1A5 ILE 34 HA -0.35 0.12 0.85 -0.75 4.18 4.04 2fy1A5 ILE 34 HB -0.19 0.03 0.10 -0.04 1.89 1.78 2fy1A5 ILE 34 HG12 -0.56 -0.05 -0.19 -0.04 1.49 0.65 2fy1A5 ILE 34 HG13 -1.38 0.01 -0.30 -0.04 1.21 -0.50 2fy1A5 ILE 34 HG23 -0.29 0.01 -0.15 -0.04 0.93 0.45 2fy1A5 ILE 34 HD13 -0.09 -0.02 -0.51 -0.04 0.88 0.21 2fy1A5 SER 35 H -0.13 0.64 0.44 -0.55 8.46 8.87 2fy1A5 SER 35 HA -0.04 0.12 0.66 -0.75 4.49 4.48 2fy1A5 SER 35 HB2 0.01 -0.11 -0.04 -0.04 3.95 3.77 2fy1A5 SER 35 HB3 -0.00 0.02 -0.19 -0.04 3.93 3.71 2fy1A5 GLU 36 H -0.14 0.36 0.14 -0.55 8.60 8.42 2fy1A5 GLU 36 HA -0.07 0.20 0.72 -0.75 4.29 4.38 2fy1A5 GLU 36 HB2 -0.03 0.03 -0.40 -0.04 2.09 1.66 2fy1A5 GLU 36 HB3 -0.04 -0.13 -0.06 -0.04 1.99 1.72 2fy1A5 GLU 36 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 2fy1A5 GLU 36 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 2fy1A5 VAL 37 H -0.08 0.25 0.13 -0.55 8.24 8.00 2fy1A5 VAL 37 HA -0.17 0.17 1.04 -0.75 4.13 4.42 2fy1A5 VAL 37 HB -0.09 0.03 0.08 -0.04 2.12 2.09 2fy1A5 VAL 37 HG13 -0.15 -0.02 -0.03 -0.04 0.97 0.72 2fy1A5 VAL 37 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.55 2fy1A5 LEU 38 H -0.07 0.67 0.39 -0.55 8.37 8.82 2fy1A5 LEU 38 HA -0.03 0.15 0.84 -0.75 4.35 4.55 2fy1A5 LEU 38 HB2 0.01 -0.01 -0.17 -0.04 1.64 1.42 2fy1A5 LEU 38 HB3 0.14 -0.01 0.15 -0.04 1.64 1.88 2fy1A5 LEU 38 HG -0.06 -0.02 -0.26 -0.04 1.64 1.26 2fy1A5 LEU 38 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 2fy1A5 LEU 38 HD23 -0.21 -0.01 -0.12 -0.04 0.89 0.50 2fy1A5 LEU 39 H -0.03 0.34 0.23 -0.55 8.37 8.36 2fy1A5 LEU 39 HA 0.04 0.19 0.69 -0.75 4.35 4.51 2fy1A5 LEU 39 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2fy1A5 LEU 39 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2fy1A5 LEU 39 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 2fy1A5 LEU 39 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 2fy1A5 LEU 39 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.59 2fy1A5 ILE 40 H -0.12 0.56 0.33 -0.55 8.25 8.47 2fy1A5 ILE 40 HA -0.25 0.08 0.66 -0.75 4.18 3.92 2fy1A5 ILE 40 HB -1.62 -0.06 0.13 -0.04 1.89 0.30 2fy1A5 ILE 40 HG12 -0.20 0.10 -0.13 -0.04 1.49 1.22 2fy1A5 ILE 40 HG13 -0.86 -0.00 -0.11 -0.04 1.21 0.20 2fy1A5 ILE 40 HG23 -0.61 0.01 -0.08 -0.04 0.93 0.20 2fy1A5 ILE 40 HD13 -0.45 0.01 -0.15 -0.04 0.88 0.25 2fy1A5 LYS 41 H -0.14 0.14 0.10 -0.55 8.42 7.97 2fy1A5 LYS 41 HA 0.01 0.07 0.64 -0.75 4.32 4.29 2fy1A5 LYS 41 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 2fy1A5 LYS 41 HB3 -0.01 -0.14 0.20 -0.04 1.79 1.80 2fy1A5 LYS 41 HG2 -0.00 0.32 -0.23 -0.04 1.46 1.51 2fy1A5 LYS 41 HG3 -0.04 0.05 -0.45 -0.04 1.46 0.98 2fy1A5 LYS 41 HD2 -0.02 0.07 -0.07 -0.04 1.69 1.63 2fy1A5 LYS 41 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2fy1A5 LYS 41 HE2 -0.01 -0.06 -0.09 -0.04 2.99 2.79 2fy1A5 LYS 41 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2fy1A5 ASP 42 H -0.01 0.24 0.25 -0.55 8.40 8.32 2fy1A5 ASP 42 HA -0.03 0.18 0.58 -0.75 4.63 4.61 2fy1A5 ASP 42 HB2 -0.01 0.08 0.04 -0.04 2.71 2.78 2fy1A5 ASP 42 HB3 0.01 0.21 -0.00 -0.04 2.70 2.87 2fy1A5 ARG 43 H -0.04 0.29 0.13 -0.55 8.46 8.29 2fy1A5 ARG 43 HA -0.03 0.15 0.36 -0.75 4.34 4.07 2fy1A5 ARG 43 HB2 -0.02 0.11 0.11 -0.04 1.90 2.06 2fy1A5 ARG 43 HB3 -0.01 -0.22 0.05 -0.04 1.80 1.57 2fy1A5 ARG 43 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.36 2fy1A5 ARG 43 HG3 -0.01 0.07 0.06 -0.04 1.67 1.75 2fy1A5 ARG 43 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 2fy1A5 ARG 43 HD3 -0.01 0.03 -0.23 -0.04 3.22 2.97 2fy1A5 THR 44 H -0.02 -0.04 -0.98 -0.55 8.28 6.69 2fy1A5 THR 44 HA -0.02 -0.00 0.25 -0.75 4.39 3.86 2fy1A5 THR 44 HB -0.01 0.04 0.32 -0.04 4.32 4.62 2fy1A5 THR 44 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 2fy1A5 SER 45 H -0.01 0.03 0.22 -0.55 8.46 8.15 2fy1A5 SER 45 HA -0.01 -0.11 0.25 -0.75 4.49 3.87 2fy1A5 SER 45 HB2 -0.01 0.14 0.41 -0.04 3.95 4.45 2fy1A5 SER 45 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2fy1A5 LYS 46 H -0.01 0.25 0.27 -0.55 8.42 8.37 2fy1A5 LYS 46 HA -0.00 0.12 0.59 -0.75 4.32 4.28 2fy1A5 LYS 46 HB2 -0.01 -0.19 -0.11 -0.04 1.87 1.53 2fy1A5 LYS 46 HB3 0.00 0.07 -0.05 -0.04 1.79 1.78 2fy1A5 LYS 46 HG2 -0.01 0.07 0.02 -0.04 1.46 1.51 2fy1A5 LYS 46 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2fy1A5 LYS 46 HD2 -0.02 -0.17 -0.10 -0.04 1.69 1.36 2fy1A5 LYS 46 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 2fy1A5 LYS 46 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2fy1A5 LYS 46 HE3 -0.02 0.05 0.00 -0.04 2.99 2.99 2fy1A5 SER 47 H 0.01 -0.11 -0.03 -0.55 8.46 7.78 2fy1A5 SER 47 HA 0.01 -0.11 0.35 -0.75 4.49 3.99 2fy1A5 SER 47 HB2 0.01 0.08 -0.45 -0.04 3.95 3.55 2fy1A5 SER 47 HB3 0.01 0.13 0.08 -0.04 3.93 4.12 2fy1A5 ARG 48 H 0.04 -0.02 0.16 -0.55 8.46 8.09 2fy1A5 ARG 48 HA 0.06 0.22 0.54 -0.75 4.34 4.41 2fy1A5 ARG 48 HB2 0.11 -0.01 0.17 -0.04 1.90 2.12 2fy1A5 ARG 48 HB3 0.07 0.06 -0.00 -0.04 1.80 1.89 2fy1A5 ARG 48 HG2 0.11 -0.15 -0.01 -0.04 1.67 1.58 2fy1A5 ARG 48 HG3 0.26 0.05 -0.11 -0.04 1.67 1.83 2fy1A5 ARG 48 HD2 0.09 0.00 -0.08 -0.04 3.22 3.19 2fy1A5 ARG 48 HD3 0.18 0.03 -0.11 -0.04 3.22 3.27 2fy1A5 GLY 49 H 0.15 0.16 0.11 -0.55 8.43 8.30 2fy1A5 GLY 49 HA2 0.09 0.19 0.66 -0.51 4.01 4.43 2fy1A5 GLY 49 HA3 0.10 -0.03 0.39 -0.51 4.01 3.96 2fy1A5 PHE 50 H 0.10 0.37 0.25 -0.55 8.34 8.51 2fy1A5 PHE 50 HA 0.18 0.07 0.27 -0.75 4.62 4.38 2fy1A5 PHE 50 HB2 0.35 0.05 0.21 -0.04 3.15 3.72 2fy1A5 PHE 50 HB3 0.17 0.13 0.26 -0.04 3.06 3.59 2fy1A5 PHE 50 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.07 2fy1A5 PHE 50 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 2fy1A5 PHE 50 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.19 2fy1A5 ALA 51 H 0.41 0.54 0.26 -0.55 8.40 9.06 2fy1A5 ALA 51 HA 0.20 0.17 0.59 -0.75 4.34 4.54 2fy1A5 ALA 51 HB3 0.26 0.00 0.02 -0.04 1.41 1.65 2fy1A5 PHE 52 H 0.21 0.76 0.36 -0.55 8.34 9.11 2fy1A5 PHE 52 HA 0.23 0.43 1.03 -0.75 4.62 5.55 2fy1A5 PHE 52 HB2 -0.03 -0.06 -0.07 -0.04 3.15 2.95 2fy1A5 PHE 52 HB3 0.00 -0.03 -0.07 -0.04 3.06 2.93 2fy1A5 PHE 52 HD2 -0.00 -0.01 -0.32 -0.04 7.28 6.91 2fy1A5 PHE 52 HE2 0.01 -0.04 -0.19 -0.04 7.38 7.12 2fy1A5 PHE 52 HZ -0.12 -0.03 -0.13 -0.04 7.32 7.00 2fy1A5 ILE 53 H 0.17 0.55 0.33 -0.55 8.25 8.75 2fy1A5 ILE 53 HA -0.20 0.20 0.94 -0.75 4.18 4.37 2fy1A5 ILE 53 HB -1.68 -0.08 -0.13 -0.04 1.89 -0.04 2fy1A5 ILE 53 HG12 -0.49 0.18 0.12 -0.04 1.49 1.26 2fy1A5 ILE 53 HG13 -0.52 -0.05 0.17 -0.04 1.21 0.77 2fy1A5 ILE 53 HG23 -0.64 0.00 -0.21 -0.04 0.93 0.03 2fy1A5 ILE 53 HD13 -0.87 -0.03 -0.20 -0.04 0.88 -0.26 2fy1A5 THR 54 H -0.14 0.61 0.27 -0.55 8.28 8.47 2fy1A5 THR 54 HA 0.14 0.32 1.09 -0.75 4.39 5.19 2fy1A5 THR 54 HB 0.00 -0.09 -0.05 -0.04 4.32 4.14 2fy1A5 THR 54 HG23 0.10 0.04 -0.18 -0.04 1.22 1.14 2fy1A5 PHE 55 H 0.31 0.69 0.29 -0.55 8.34 9.09 2fy1A5 PHE 55 HA 0.02 0.13 0.92 -0.75 4.62 4.94 2fy1A5 PHE 55 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 2fy1A5 PHE 55 HB3 0.03 -0.07 0.05 -0.04 3.06 3.03 2fy1A5 PHE 55 HD2 0.07 0.07 -0.23 -0.04 7.28 7.15 2fy1A5 PHE 55 HE2 0.21 0.07 -0.23 -0.04 7.38 7.39 2fy1A5 PHE 55 HZ 0.31 -0.02 -0.11 -0.04 7.32 7.46 2fy1A5 GLU 56 H 0.12 0.40 0.16 -0.55 8.60 8.72 2fy1A5 GLU 56 HA 0.07 0.05 0.44 -0.75 4.29 4.09 2fy1A5 GLU 56 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2fy1A5 GLU 56 HB3 0.05 0.01 0.07 -0.04 1.99 2.09 2fy1A5 GLU 56 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2fy1A5 GLU 56 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2fy1A5 ASN 57 H 0.14 0.11 -0.29 -0.55 8.53 7.94 2fy1A5 ASN 57 HA 0.07 0.26 0.70 -0.75 4.76 5.03 2fy1A5 ASN 57 HB2 0.02 -0.21 0.02 -0.04 2.88 2.67 2fy1A5 ASN 57 HB3 0.02 0.01 0.12 -0.04 2.79 2.89 2fy1A5 ASN 57 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 2fy1A5 ASN 57 HD22 0.03 0.06 -0.07 -0.04 7.74 7.72 2fy1A5 PRO 58 HA -0.13 0.08 0.34 -0.51 4.44 4.22 2fy1A5 PRO 58 HB2 -0.13 0.02 0.01 -0.04 2.28 2.15 2fy1A5 PRO 58 HB3 -0.42 -0.03 0.09 -0.04 2.02 1.62 2fy1A5 PRO 58 HG2 -0.00 -0.00 0.15 -0.04 2.03 2.13 2fy1A5 PRO 58 HG3 0.07 0.15 0.10 -0.04 2.03 2.31 2fy1A5 PRO 58 HD2 0.04 0.15 0.26 -0.04 3.68 4.09 2fy1A5 PRO 58 HD3 0.08 0.24 0.19 -0.04 3.65 4.12 2fy1A5 ALA 59 H -0.03 0.21 -0.06 -0.55 8.40 7.98 2fy1A5 ALA 59 HA -0.06 0.07 0.42 -0.75 4.34 4.02 2fy1A5 ALA 59 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2fy1A5 ASP 60 H -0.06 0.10 -0.31 -0.55 8.40 7.57 2fy1A5 ASP 60 HA -0.13 0.15 0.45 -0.75 4.63 4.35 2fy1A5 ASP 60 HB2 0.03 0.04 0.13 -0.04 2.71 2.88 2fy1A5 ASP 60 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 2fy1A5 ALA 61 H -0.31 0.29 -0.29 -0.55 8.40 7.54 2fy1A5 ALA 61 HA -1.84 0.04 0.46 -0.75 4.34 2.25 2fy1A5 ALA 61 HB3 -0.11 0.05 -0.08 -0.04 1.41 1.22 2fy1A5 LYS 62 H -0.22 0.47 -0.20 -0.55 8.42 7.92 2fy1A5 LYS 62 HA -0.11 -0.01 0.40 -0.75 4.32 3.85 2fy1A5 LYS 62 HB2 -0.10 0.11 0.15 -0.04 1.87 2.00 2fy1A5 LYS 62 HB3 -0.07 0.06 0.04 -0.04 1.79 1.77 2fy1A5 LYS 62 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.34 2fy1A5 LYS 62 HG3 -0.05 -0.12 -0.02 -0.04 1.46 1.23 2fy1A5 LYS 62 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 2fy1A5 LYS 62 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.63 2fy1A5 LYS 62 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2fy1A5 LYS 62 HE3 -0.02 -0.04 -0.14 -0.04 2.99 2.75 2fy1A5 ASN 63 H -0.15 0.53 -0.14 -0.55 8.53 8.21 2fy1A5 ASN 63 HA -0.02 -0.00 0.48 -0.75 4.76 4.47 2fy1A5 ASN 63 HB2 -0.08 0.03 0.13 -0.04 2.88 2.92 2fy1A5 ASN 63 HB3 -0.09 0.26 0.24 -0.04 2.79 3.16 2fy1A5 ASN 63 HD21 -0.07 -0.07 0.04 -0.04 7.03 6.88 2fy1A5 ASN 63 HD22 -0.14 -0.06 0.02 -0.04 7.74 7.51 2fy1A5 ALA 64 H -0.20 0.63 -0.09 -0.55 8.40 8.18 2fy1A5 ALA 64 HA 0.05 -0.02 0.42 -0.75 4.34 4.03 2fy1A5 ALA 64 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2fy1A5 ALA 65 H -0.14 0.60 -0.29 -0.55 8.40 8.03 2fy1A5 ALA 65 HA -0.10 -0.11 0.48 -0.75 4.34 3.86 2fy1A5 ALA 65 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 2fy1A5 LYS 66 H -0.06 0.58 -0.10 -0.55 8.42 8.29 2fy1A5 LYS 66 HA -0.04 -0.03 0.32 -0.75 4.32 3.82 2fy1A5 LYS 66 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 2fy1A5 LYS 66 HB3 -0.01 0.07 0.19 -0.04 1.79 2.00 2fy1A5 LYS 66 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2fy1A5 LYS 66 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2fy1A5 LYS 66 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2fy1A5 LYS 66 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 2fy1A5 LYS 66 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 2fy1A5 LYS 66 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2fy1A5 ASP 67 H -0.02 0.64 -0.11 -0.55 8.40 8.35 2fy1A5 ASP 67 HA -0.11 -0.02 0.44 -0.75 4.63 4.18 2fy1A5 ASP 67 HB2 -0.09 0.11 0.07 -0.04 2.71 2.76 2fy1A5 ASP 67 HB3 -0.12 0.09 0.12 -0.04 2.70 2.75 2fy1A5 MET 68 H -0.09 0.48 -0.18 -0.55 8.47 8.13 2fy1A5 MET 68 HA -0.09 -0.01 0.42 -0.75 4.52 4.08 2fy1A5 MET 68 HB2 -0.13 0.15 0.27 -0.04 2.15 2.39 2fy1A5 MET 68 HB3 -0.13 -0.24 0.05 -0.04 2.03 1.66 2fy1A5 MET 68 HG2 -0.08 0.11 0.12 -0.04 2.63 2.74 2fy1A5 MET 68 HG3 -0.12 -0.06 -0.05 -0.04 2.56 2.29 2fy1A5 MET 68 HE3 -0.10 0.02 -0.11 -0.04 2.10 1.87 2fy1A5 ASN 69 H -0.12 0.16 0.17 -0.55 8.53 8.20 2fy1A5 ASN 69 HA -0.10 -0.08 0.44 -0.75 4.76 4.26 2fy1A5 ASN 69 HB2 -0.07 -0.07 0.11 -0.04 2.88 2.81 2fy1A5 ASN 69 HB3 -0.07 0.31 -0.11 -0.04 2.79 2.87 2fy1A5 ASN 69 HD21 -0.07 0.06 -0.82 -0.04 7.03 6.16 2fy1A5 ASN 69 HD22 -0.06 -0.03 -0.18 -0.04 7.74 7.43 2fy1A5 GLY 70 H -0.09 -0.04 -0.45 -0.55 8.43 7.30 2fy1A5 GLY 70 HA2 -0.08 0.06 0.47 -0.51 4.01 3.96 2fy1A5 GLY 70 HA3 -0.06 0.11 0.54 -0.51 4.01 4.09 2fy1A5 LYS 71 H -0.07 -0.08 0.07 -0.55 8.42 7.78 2fy1A5 LYS 71 HA -0.05 0.15 0.44 -0.75 4.32 4.11 2fy1A5 LYS 71 HB2 -0.06 0.17 0.18 -0.04 1.87 2.11 2fy1A5 LYS 71 HB3 -0.05 -0.24 0.12 -0.04 1.79 1.58 2fy1A5 LYS 71 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.31 2fy1A5 LYS 71 HG3 -0.03 0.05 -0.29 -0.04 1.46 1.15 2fy1A5 LYS 71 HD2 -0.04 0.03 0.10 -0.04 1.69 1.73 2fy1A5 LYS 71 HD3 -0.06 0.07 0.04 -0.04 1.68 1.70 2fy1A5 LYS 71 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2fy1A5 LYS 71 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2fy1A5 SER 72 H -0.04 -0.10 -0.08 -0.55 8.46 7.69 2fy1A5 SER 72 HA -0.06 -0.15 0.46 -0.75 4.49 3.99 2fy1A5 SER 72 HB2 -0.06 0.07 -0.26 -0.04 3.95 3.66 2fy1A5 SER 72 HB3 -0.04 0.23 0.22 -0.04 3.93 4.30 2fy1A5 LEU 73 H -0.04 0.30 0.23 -0.55 8.37 8.31 2fy1A5 LEU 73 HA 0.01 0.24 0.78 -0.75 4.35 4.63 2fy1A5 LEU 73 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2fy1A5 LEU 73 HB3 0.01 0.15 -0.44 -0.04 1.64 1.32 2fy1A5 LEU 73 HG 0.04 0.06 -0.10 -0.04 1.64 1.60 2fy1A5 LEU 73 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 2fy1A5 LEU 73 HD23 0.09 -0.00 -0.15 -0.04 0.89 0.78 2fy1A5 HIS 74 H -0.02 0.21 0.12 -0.55 8.41 8.18 2fy1A5 HIS 74 HA 0.01 0.26 0.81 -0.75 4.63 4.96 2fy1A5 HIS 74 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 2fy1A5 HIS 74 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.11 2fy1A5 HIS 74 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.81 2fy1A5 HIS 74 HE1 0.03 -0.05 -0.32 -0.04 7.75 7.36 2fy1A5 GLY 75 H 0.01 0.20 -0.27 -0.55 8.43 7.83 2fy1A5 GLY 75 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 2fy1A5 GLY 75 HA3 -0.01 0.10 0.44 -0.51 4.01 4.04 2fy1A5 LYS 76 H -0.17 -0.03 -0.33 -0.55 8.42 7.34 2fy1A5 LYS 76 HA -0.14 0.14 0.55 -0.75 4.32 4.12 2fy1A5 LYS 76 HB2 -0.74 -0.08 -0.20 -0.04 1.87 0.81 2fy1A5 LYS 76 HB3 -0.27 0.07 0.00 -0.04 1.79 1.54 2fy1A5 LYS 76 HG2 -0.10 0.07 0.08 -0.04 1.46 1.47 2fy1A5 LYS 76 HG3 -0.11 0.10 -0.33 -0.04 1.46 1.08 2fy1A5 LYS 76 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.49 2fy1A5 LYS 76 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 2fy1A5 LYS 76 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2fy1A5 LYS 76 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2fy1A5 ALA 77 H -0.13 0.21 0.11 -0.55 8.40 8.04 2fy1A5 ALA 77 HA -0.10 -0.04 0.61 -0.75 4.34 4.06 2fy1A5 ALA 77 HB3 -0.08 0.07 0.04 -0.04 1.41 1.39 2fy1A5 ILE 78 H -0.07 0.04 0.16 -0.55 8.25 7.83 2fy1A5 ILE 78 HA -0.03 0.34 0.89 -0.75 4.18 4.64 2fy1A5 ILE 78 HB -0.09 0.06 -0.09 -0.04 1.89 1.73 2fy1A5 ILE 78 HG12 -0.05 -0.23 0.11 -0.04 1.49 1.28 2fy1A5 ILE 78 HG13 -0.10 -0.01 -0.10 -0.04 1.21 0.96 2fy1A5 ILE 78 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 2fy1A5 ILE 78 HD13 -0.09 0.04 -0.07 -0.04 0.88 0.71 2fy1A5 LYS 79 H -0.12 0.53 0.30 -0.55 8.42 8.57 2fy1A5 LYS 79 HA -0.14 0.24 0.81 -0.75 4.32 4.47 2fy1A5 LYS 79 HB2 -0.14 0.06 0.02 -0.04 1.87 1.77 2fy1A5 LYS 79 HB3 -0.22 -0.08 0.20 -0.04 1.79 1.65 2fy1A5 LYS 79 HG2 -0.19 0.10 -0.10 -0.04 1.46 1.23 2fy1A5 LYS 79 HG3 -0.17 0.01 -0.04 -0.04 1.46 1.22 2fy1A5 LYS 79 HD2 -0.65 -0.12 -0.09 -0.04 1.69 0.79 2fy1A5 LYS 79 HD3 -0.53 0.02 -0.49 -0.04 1.68 0.65 2fy1A5 LYS 79 HE2 -0.36 -0.02 -0.15 -0.04 2.99 2.42 2fy1A5 LYS 79 HE3 -0.17 0.06 -0.11 -0.04 2.99 2.73 2fy1A5 VAL 80 H -0.16 0.28 0.06 -0.55 8.24 7.87 2fy1A5 VAL 80 HA -0.27 0.26 1.05 -0.75 4.13 4.41 2fy1A5 VAL 80 HB -0.15 -0.01 0.22 -0.04 2.12 2.14 2fy1A5 VAL 80 HG13 -0.19 0.04 -0.10 -0.04 0.97 0.67 2fy1A5 VAL 80 HG23 -0.24 0.02 -0.21 -0.04 0.95 0.48 2fy1A5 GLU 81 H -0.19 0.65 0.35 -0.55 8.60 8.86 2fy1A5 GLU 81 HA -0.06 0.15 0.77 -0.75 4.29 4.40 2fy1A5 GLU 81 HB2 -0.14 0.02 -0.18 -0.04 2.09 1.75 2fy1A5 GLU 81 HB3 -0.14 -0.01 -0.02 -0.04 1.99 1.78 2fy1A5 GLU 81 HG2 0.11 -0.04 -0.06 -0.04 2.34 2.31 2fy1A5 GLU 81 HG3 0.13 0.12 -0.18 -0.04 2.34 2.36 2fy1A5 GLN 82 H 0.03 0.21 0.18 -0.55 8.47 8.34 2fy1A5 GLN 82 HA 0.09 0.12 1.08 -0.75 4.36 4.90 2fy1A5 GLN 82 HB2 0.05 0.10 0.20 -0.04 2.15 2.46 2fy1A5 GLN 82 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2fy1A5 GLN 82 HG2 0.04 0.01 0.15 -0.04 2.40 2.56 2fy1A5 GLN 82 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 2fy1A5 GLN 82 HE21 0.00 -0.05 0.14 -0.04 6.97 7.02 2fy1A5 GLN 82 HE22 -0.02 0.08 0.03 -0.04 7.69 7.74 2fy1A5 ALA 83 H 0.17 0.66 0.37 -0.55 8.40 9.06 2fy1A5 ALA 83 HA 0.26 -0.05 0.17 -0.75 4.34 3.97 2fy1A5 ALA 83 HB3 0.36 -0.03 -0.14 -0.04 1.41 1.57 2fy1A5 LYS 84 H 0.19 0.01 0.05 -0.55 8.42 8.11 2fy1A5 LYS 84 HA 0.10 0.19 0.87 -0.75 4.32 4.72 2fy1A5 LYS 84 HB2 0.11 0.10 -0.15 -0.04 1.87 1.88 2fy1A5 LYS 84 HB3 0.11 -0.08 0.13 -0.04 1.79 1.92 2fy1A5 LYS 84 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.44 2fy1A5 LYS 84 HG3 0.06 0.01 -0.15 -0.04 1.46 1.35 2fy1A5 LYS 84 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2fy1A5 LYS 84 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 2fy1A5 LYS 84 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.96 2fy1A5 LYS 84 HE3 0.07 0.12 -0.04 -0.04 2.99 3.10 2fy1A5 LYS 85 H 0.09 0.17 0.17 -0.55 8.42 8.30 2fy1A5 LYS 85 HA 0.04 0.12 0.49 -0.75 4.32 4.21 2fy1A5 LYS 85 HB2 0.02 0.10 0.05 -0.04 1.87 2.00 2fy1A5 LYS 85 HB3 0.04 0.13 -0.10 -0.04 1.79 1.81 2fy1A5 LYS 85 HG2 0.04 0.02 -0.13 -0.04 1.46 1.34 2fy1A5 LYS 85 HG3 0.05 -0.12 -0.08 -0.04 1.46 1.27 2fy1A5 LYS 85 HD2 0.04 -0.04 -0.14 -0.04 1.69 1.50 2fy1A5 LYS 85 HD3 0.04 -0.07 -0.50 -0.04 1.68 1.11 2fy1A5 LYS 85 HE2 0.03 -0.03 -0.17 -0.04 2.99 2.78 2fy1A5 LYS 85 HE3 0.02 0.15 -0.09 -0.04 2.99 3.02 2fy1A5 PRO 86 HA 0.04 0.10 0.77 -0.51 4.44 4.84 2fy1A5 PRO 86 HB2 0.03 -0.05 0.08 -0.04 2.28 2.30 2fy1A5 PRO 86 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.95 2fy1A5 PRO 86 HG2 -0.03 0.14 -0.00 -0.04 2.03 2.10 2fy1A5 PRO 86 HG3 -0.05 0.00 0.00 -0.04 2.03 1.94 2fy1A5 PRO 86 HD2 -0.01 0.14 0.19 -0.04 3.68 3.96 2fy1A5 PRO 86 HD3 -0.01 0.09 0.05 -0.04 3.65 3.74 2fy1A5 SER 87 H 0.07 0.12 0.13 -0.55 8.46 8.23 2fy1A5 SER 87 HA 0.06 0.14 0.54 -0.75 4.49 4.48 2fy1A5 SER 87 HB2 0.08 -0.02 0.05 -0.04 3.95 4.02 2fy1A5 SER 87 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 2fy1A5 PHE 88 H 0.11 0.11 -0.26 -0.55 8.34 7.75 2fy1A5 PHE 88 HA -0.01 0.13 0.62 -0.75 4.62 4.61 2fy1A5 PHE 88 HB2 -0.00 0.04 -0.18 -0.04 3.15 2.97 2fy1A5 PHE 88 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.94 2fy1A5 PHE 88 HD2 -0.02 0.07 0.02 -0.04 7.28 7.31 2fy1A5 PHE 88 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2fy1A5 PHE 88 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 2fy1A5 GLN 89 H -1.62 0.09 0.10 -0.55 8.47 6.49 2fy1A5 GLN 89 HA -0.30 0.07 0.39 -0.75 4.36 3.76 2fy1A5 GLN 89 HB2 -0.92 -0.03 0.05 -0.04 2.15 1.21 2fy1A5 GLN 89 HB3 -0.33 0.06 0.06 -0.04 2.02 1.77 2fy1A5 GLN 89 HG2 -0.27 0.04 0.04 -0.04 2.40 2.17 2fy1A5 GLN 89 HG3 -0.56 -0.04 0.08 -0.04 2.39 1.83 2fy1A5 GLN 89 HE21 -0.31 -0.03 0.02 -0.04 6.97 6.61 2fy1A5 GLN 89 HE22 -0.10 0.01 0.00 -0.04 7.69 7.57 2fy1A5 SER 90 H -0.16 0.25 0.22 -0.55 8.46 8.22 2fy1A5 SER 90 HA -0.07 0.11 0.61 -0.75 4.49 4.39 2fy1A5 SER 90 HB2 -0.08 0.13 -0.19 -0.04 3.95 3.77 2fy1A5 SER 90 HB3 -0.08 0.04 -0.02 -0.04 3.93 3.82 2fy1A5 GLY 91 H -0.05 0.06 0.12 -0.55 8.43 8.01 2fy1A5 GLY 91 HA2 -0.04 0.16 0.56 -0.51 4.01 4.18 2fy1A5 GLY 91 HA3 -0.04 0.03 0.30 -0.51 4.01 3.80 2fy1A5 GLY 92 H -0.05 -0.04 0.10 -0.55 8.43 7.89 2fy1A5 GLY 92 HA2 -0.04 0.09 0.47 -0.51 4.01 4.02 2fy1A5 GLY 92 HA3 -0.05 0.01 0.29 -0.51 4.01 3.76 2fy1A5 ARG 93 H -0.03 0.20 0.19 -0.55 8.46 8.28 2fy1A5 ARG 93 HA -0.01 0.15 0.72 -0.75 4.34 4.44 2fy1A5 ARG 93 HB2 -0.02 0.04 0.00 -0.04 1.90 1.89 2fy1A5 ARG 93 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.75 2fy1A5 ARG 93 HG2 -0.02 0.08 -0.19 -0.04 1.67 1.51 2fy1A5 ARG 93 HG3 -0.02 0.02 -0.29 -0.04 1.67 1.34 2fy1A5 ARG 93 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2fy1A5 ARG 93 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2fy1A5 ARG 94 H -0.01 0.17 0.05 -0.55 8.46 8.12 2fy1A5 ARG 94 HA -0.01 0.05 0.30 -0.75 4.34 3.93 2fy1A5 ARG 94 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2fy1A5 ARG 94 HB3 0.00 0.02 0.15 -0.04 1.80 1.94 2fy1A5 ARG 94 HG2 0.00 0.10 0.03 -0.04 1.67 1.76 2fy1A5 ARG 94 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.46 2fy1A5 ARG 94 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 2fy1A5 ARG 94 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.14 2fy1A5 ARG 95 H -0.02 0.56 -0.23 -0.55 8.46 8.21 2fy1A5 ARG 95 HA -0.02 0.17 0.47 -0.75 4.34 4.20 2fy1A5 ARG 95 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.87 2fy1A5 ARG 95 HB3 -0.02 -0.08 -0.03 -0.04 1.80 1.63 2fy1A5 ARG 95 HG2 -0.02 0.18 -0.13 -0.04 1.67 1.66 2fy1A5 ARG 95 HG3 -0.02 0.01 0.10 -0.04 1.67 1.72 2fy1A5 ARG 95 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2fy1A5 ARG 95 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2fy1A5 PRO 96 HA -0.04 0.07 0.52 -0.51 4.44 4.48 2fy1A5 PRO 96 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 2fy1A5 PRO 96 HB3 -0.04 0.08 0.19 -0.04 2.02 2.20 2fy1A5 PRO 96 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 2fy1A5 PRO 96 HG3 -0.06 -0.24 0.18 -0.04 2.03 1.87 2fy1A5 PRO 96 HD2 -0.03 0.12 0.22 -0.04 3.68 3.95 2fy1A5 PRO 96 HD3 -0.04 0.21 0.21 -0.04 3.65 4.00 2fy1A5 PRO 97 HA -0.02 0.08 0.54 -0.51 4.44 4.52 2fy1A5 PRO 97 HB2 -0.02 0.11 0.14 -0.04 2.28 2.46 2fy1A5 PRO 97 HB3 -0.03 -0.02 0.18 -0.04 2.02 2.12 2fy1A5 PRO 97 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 2fy1A5 PRO 97 HG3 -0.04 -0.04 0.15 -0.04 2.03 2.06 2fy1A5 PRO 97 HD2 -0.04 0.14 0.34 -0.04 3.68 4.08 2fy1A5 PRO 97 HD3 -0.04 0.11 0.30 -0.04 3.65 3.98 2fy1A5 ALA 98 H -0.02 0.06 0.18 -0.55 8.40 8.07 2fy1A5 ALA 98 HA -0.02 0.08 0.58 -0.75 4.34 4.23 2fy1A5 ALA 98 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2fy1A5 SER 99 H -0.01 0.25 0.22 -0.55 8.46 8.37 2fy1A5 SER 99 HA -0.01 0.10 0.63 -0.75 4.49 4.45 2fy1A5 SER 99 HB2 -0.02 0.14 -0.24 -0.04 3.95 3.79 2fy1A5 SER 99 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.82 2fy1A5 SER 100 H -0.01 0.09 0.13 -0.55 8.46 8.12 2fy1A5 SER 100 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2fy1A5 SER 100 HB2 -0.00 -0.07 0.21 -0.04 3.95 4.04 2fy1A5 SER 100 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.93 2fy1A5 ARG 101 H -0.00 0.12 0.15 -0.55 8.46 8.17 2fy1A5 ARG 101 HA -0.00 0.08 0.32 -0.75 4.34 3.98 2fy1A5 ARG 101 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.83 2fy1A5 ARG 101 HB3 -0.01 0.15 -0.19 -0.04 1.80 1.72 2fy1A5 ARG 101 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 2fy1A5 ARG 101 HG3 -0.00 0.02 0.06 -0.04 1.67 1.71 2fy1A5 ARG 101 HD2 -0.00 0.11 -0.01 -0.04 3.22 3.28 2fy1A5 ARG 101 HD3 -0.00 -0.03 0.06 -0.04 3.22 3.21 2fy1A5 ASN 102 H -0.01 -0.05 -0.58 -0.55 8.53 7.35 2fy1A5 ASN 102 HA -0.01 0.09 0.16 -0.75 4.76 4.25 2fy1A5 ASN 102 HB2 -0.01 -0.04 -0.04 -0.04 2.88 2.75 2fy1A5 ASN 102 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.71 2fy1A5 ASN 102 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2fy1A5 ASN 102 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2fy1A5 ARG 103 H -0.00 0.11 -0.33 -0.55 8.46 7.68 2fy1A5 ARG 103 HA -0.00 0.11 0.44 -0.75 4.34 4.13 2fy1A5 ARG 103 HB2 -0.00 -0.05 -0.07 -0.04 1.90 1.73 2fy1A5 ARG 103 HB3 -0.00 0.02 0.04 -0.04 1.80 1.81 2fy1A5 ARG 103 HG2 -0.00 -0.01 -0.36 -0.04 1.67 1.26 2fy1A5 ARG 103 HG3 -0.00 -0.03 -0.05 -0.04 1.67 1.54 2fy1A5 ARG 103 HD2 -0.00 -0.06 0.08 -0.04 3.22 3.20 2fy1A5 ARG 103 HD3 -0.00 0.16 0.24 -0.04 3.22 3.58 2fy1A5 SER 104 H -0.00 0.09 0.08 -0.55 8.46 8.08 2fy1A5 SER 104 HA -0.00 0.09 0.36 -0.75 4.49 4.18 2fy1A5 SER 104 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.98 2fy1A5 SER 104 HB3 -0.00 0.08 0.04 -0.04 3.93 4.01 2fy1A5 PRO 105 HA -0.00 0.07 0.45 -0.51 4.44 4.44 2fy1A5 PRO 105 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2fy1A5 PRO 105 HB3 -0.00 0.00 0.14 -0.04 2.02 2.11 2fy1A5 PRO 105 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 2fy1A5 PRO 105 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2fy1A5 PRO 105 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 2fy1A5 PRO 105 HD3 -0.00 0.19 0.26 -0.04 3.65 4.06 2fy1A5 SER 106 H -0.00 0.26 0.24 -0.55 8.46 8.41 2fy1A5 SER 106 HA -0.00 0.10 0.53 -0.75 4.49 4.36 2fy1A5 SER 106 HB2 -0.00 0.15 -0.26 -0.04 3.95 3.81 2fy1A5 SER 106 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.83 2fy1A5 GLY 107 H 0.00 0.15 0.12 -0.55 8.43 8.15 2fy1A5 GLY 107 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 2fy1A5 GLY 107 HA3 0.00 0.11 0.52 -0.51 4.01 4.14 2fy1A5 SER 108 H 0.00 0.19 0.05 -0.55 8.46 8.16 2fy1A5 SER 108 HA 0.00 0.18 0.43 -0.75 4.49 4.35 2fy1A5 SER 108 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2fy1A5 SER 108 HB3 0.00 0.12 -0.13 -0.04 3.93 3.88