============================================================================= 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 15.071 -1.702 9.562 -99.200 -91.000 PHE 11 1.000 5.880 12.134 -1.946 -99.200 -91.000 PHE 28 1.000 4.621 13.624 7.378 -99.200 -91.000 HIS 31 0.900 -2.916 6.606 14.797 -99.200 -91.000 PHE 50 1.000 9.066 16.592 -3.518 -99.200 -91.000 PHE 52 1.000 10.423 12.734 1.063 -99.200 -91.000 PHE 55 1.000 6.469 9.052 11.294 -99.200 -91.000 HIS 74 0.900 -2.213 21.738 1.658 -99.200 -91.000 PHE 88 1.000 24.249 6.865 -5.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fy1A6 MET 1 HA -0.03 -0.08 0.19 -0.75 4.52 3.84 2fy1A6 MET 1 HB2 -0.01 0.02 0.04 -0.04 2.15 2.17 2fy1A6 MET 1 HB3 -0.01 0.00 0.04 -0.04 2.03 2.03 2fy1A6 MET 1 HG2 0.00 -0.12 -0.15 -0.04 2.63 2.32 2fy1A6 MET 1 HG3 -0.00 -0.00 -0.01 -0.04 2.56 2.51 2fy1A6 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2fy1A6 VAL 2 H -0.02 0.15 -0.06 -0.55 8.24 7.75 2fy1A6 VAL 2 HA 0.00 0.18 0.74 -0.75 4.13 4.30 2fy1A6 VAL 2 HB -0.07 -0.02 0.05 -0.04 2.12 2.05 2fy1A6 VAL 2 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 2fy1A6 VAL 2 HG23 -0.08 0.05 -0.23 -0.04 0.95 0.65 2fy1A6 GLU 3 H 0.02 0.24 -0.08 -0.55 8.60 8.23 2fy1A6 GLU 3 HA 0.04 0.05 0.23 -0.75 4.29 3.86 2fy1A6 GLU 3 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 2fy1A6 GLU 3 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 2fy1A6 GLU 3 HG2 0.03 0.04 0.11 -0.04 2.34 2.48 2fy1A6 GLU 3 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2fy1A6 ALA 4 H 0.04 0.02 -0.38 -0.55 8.40 7.53 2fy1A6 ALA 4 HA 0.05 0.18 0.60 -0.75 4.34 4.41 2fy1A6 ALA 4 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2fy1A6 ASP 5 H 0.07 0.31 -0.03 -0.55 8.40 8.20 2fy1A6 ASP 5 HA 0.03 0.20 0.58 -0.75 4.63 4.69 2fy1A6 ASP 5 HB2 0.02 0.02 -0.24 -0.04 2.71 2.47 2fy1A6 ASP 5 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 2fy1A6 HIS 6 H 0.10 0.15 0.02 -0.55 8.41 8.13 2fy1A6 HIS 6 HA 0.01 0.07 0.62 -0.75 4.63 4.57 2fy1A6 HIS 6 HB2 0.01 0.03 -0.14 -0.04 3.26 3.12 2fy1A6 HIS 6 HB3 0.01 0.15 0.05 -0.04 3.20 3.37 2fy1A6 HIS 6 HD2 0.01 0.01 0.10 -0.04 6.97 7.04 2fy1A6 HIS 6 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2fy1A6 PRO 7 HA -0.07 0.08 0.65 -0.51 4.44 4.58 2fy1A6 PRO 7 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 2fy1A6 PRO 7 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 2fy1A6 PRO 7 HG2 0.05 0.06 0.12 -0.04 2.03 2.22 2fy1A6 PRO 7 HG3 0.05 0.21 0.07 -0.04 2.03 2.33 2fy1A6 PRO 7 HD2 0.08 -0.30 0.13 -0.04 3.68 3.55 2fy1A6 PRO 7 HD3 0.11 0.21 0.04 -0.04 3.65 3.96 2fy1A6 GLY 8 H -0.04 0.25 0.11 -0.55 8.43 8.20 2fy1A6 GLY 8 HA2 0.02 0.11 0.37 -0.51 4.01 3.99 2fy1A6 GLY 8 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 2fy1A6 LYS 9 H 0.10 0.60 -0.24 -0.55 8.42 8.33 2fy1A6 LYS 9 HA 0.22 0.26 1.00 -0.75 4.32 5.05 2fy1A6 LYS 9 HB2 0.11 -0.06 -0.27 -0.04 1.87 1.60 2fy1A6 LYS 9 HB3 0.16 0.02 -0.09 -0.04 1.79 1.84 2fy1A6 LYS 9 HG2 0.31 -0.02 -0.18 -0.04 1.46 1.53 2fy1A6 LYS 9 HG3 0.15 0.01 -0.15 -0.04 1.46 1.43 2fy1A6 LYS 9 HD2 0.07 0.01 -0.14 -0.04 1.69 1.58 2fy1A6 LYS 9 HD3 0.12 0.00 -0.17 -0.04 1.68 1.59 2fy1A6 LYS 9 HE2 -0.00 0.00 -0.12 -0.04 2.99 2.83 2fy1A6 LYS 9 HE3 0.10 -0.03 -0.18 -0.04 2.99 2.85 2fy1A6 LEU 10 H 0.27 0.57 0.33 -0.55 8.37 8.99 2fy1A6 LEU 10 HA 0.13 0.21 1.01 -0.75 4.35 4.94 2fy1A6 LEU 10 HB2 0.60 0.10 0.05 -0.04 1.64 2.35 2fy1A6 LEU 10 HB3 0.47 -0.03 -0.11 -0.04 1.64 1.93 2fy1A6 LEU 10 HG 0.07 0.14 -0.07 -0.04 1.64 1.74 2fy1A6 LEU 10 HD13 0.04 -0.02 -0.32 -0.04 0.93 0.60 2fy1A6 LEU 10 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2fy1A6 PHE 11 H 0.03 0.75 0.35 -0.55 8.34 8.92 2fy1A6 PHE 11 HA -0.82 0.29 0.93 -0.75 4.62 4.26 2fy1A6 PHE 11 HB2 -0.79 -0.05 -0.04 -0.04 3.15 2.23 2fy1A6 PHE 11 HB3 -0.20 -0.01 0.05 -0.04 3.06 2.86 2fy1A6 PHE 11 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 2fy1A6 PHE 11 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 2fy1A6 PHE 11 HZ -0.15 -0.01 -0.07 -0.04 7.32 7.06 2fy1A6 ILE 12 H 0.21 0.83 0.37 -0.55 8.25 9.11 2fy1A6 ILE 12 HA -0.34 0.37 1.02 -0.75 4.18 4.48 2fy1A6 ILE 12 HB 0.17 -0.04 0.02 -0.04 1.89 1.99 2fy1A6 ILE 12 HG12 -1.07 -0.03 -0.15 -0.04 1.49 0.21 2fy1A6 ILE 12 HG13 -0.44 0.01 -0.11 -0.04 1.21 0.62 2fy1A6 ILE 12 HG23 -0.04 -0.04 -0.25 -0.04 0.93 0.57 2fy1A6 ILE 12 HD13 -0.81 0.03 -0.30 -0.04 0.88 -0.24 2fy1A6 GLY 13 H -0.32 0.71 0.33 -0.55 8.43 8.61 2fy1A6 GLY 13 HA2 0.07 0.04 0.88 -0.51 4.01 4.49 2fy1A6 GLY 13 HA3 -0.29 0.09 0.33 -0.51 4.01 3.63 2fy1A6 GLY 14 H 0.11 0.22 0.09 -0.55 8.43 8.31 2fy1A6 GLY 14 HA2 0.10 0.07 0.44 -0.51 4.01 4.10 2fy1A6 GLY 14 HA3 0.13 0.23 0.69 -0.51 4.01 4.55 2fy1A6 LEU 15 H -0.01 0.19 -0.01 -0.55 8.37 7.99 2fy1A6 LEU 15 HA -0.14 -0.01 0.36 -0.75 4.35 3.80 2fy1A6 LEU 15 HB2 0.16 0.41 -0.02 -0.04 1.64 2.15 2fy1A6 LEU 15 HB3 0.11 -0.02 0.06 -0.04 1.64 1.75 2fy1A6 LEU 15 HG 0.17 -0.08 -0.45 -0.04 1.64 1.23 2fy1A6 LEU 15 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 2fy1A6 LEU 15 HD23 0.17 0.02 -0.18 -0.04 0.89 0.86 2fy1A6 ASN 16 H 0.20 0.73 -0.32 -0.55 8.53 8.59 2fy1A6 ASN 16 HA 0.10 0.12 0.31 -0.75 4.76 4.53 2fy1A6 ASN 16 HB2 0.09 0.00 -0.14 -0.04 2.88 2.79 2fy1A6 ASN 16 HB3 0.22 -0.08 -0.40 -0.04 2.79 2.49 2fy1A6 ASN 16 HD21 -0.24 -0.01 -0.10 -0.04 7.03 6.63 2fy1A6 ASN 16 HD22 -0.09 0.04 -0.02 -0.04 7.74 7.63 2fy1A6 ARG 17 H 0.13 0.06 -0.53 -0.55 8.46 7.56 2fy1A6 ARG 17 HA 0.08 0.00 0.21 -0.75 4.34 3.88 2fy1A6 ARG 17 HB2 0.05 0.09 0.04 -0.04 1.90 2.05 2fy1A6 ARG 17 HB3 0.05 0.02 0.21 -0.04 1.80 2.04 2fy1A6 ARG 17 HG2 0.05 0.06 0.03 -0.04 1.67 1.77 2fy1A6 ARG 17 HG3 0.06 0.01 -0.05 -0.04 1.67 1.65 2fy1A6 ARG 17 HD2 0.08 -0.06 0.07 -0.04 3.22 3.27 2fy1A6 ARG 17 HD3 0.10 -0.03 0.03 -0.04 3.22 3.27 2fy1A6 GLU 18 H 0.19 0.43 -0.01 -0.55 8.60 8.66 2fy1A6 GLU 18 HA 0.08 0.12 0.63 -0.75 4.29 4.37 2fy1A6 GLU 18 HB2 0.08 0.16 -0.19 -0.04 2.09 2.10 2fy1A6 GLU 18 HB3 0.35 -0.16 -0.04 -0.04 1.99 2.10 2fy1A6 GLU 18 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.30 2fy1A6 GLU 18 HG3 0.17 -0.07 -0.12 -0.04 2.34 2.28 2fy1A6 THR 19 H 0.18 0.10 0.11 -0.55 8.28 8.12 2fy1A6 THR 19 HA 0.04 0.23 0.89 -0.75 4.39 4.80 2fy1A6 THR 19 HB 0.10 0.08 -0.01 -0.04 4.32 4.45 2fy1A6 THR 19 HG23 -0.53 -0.02 -0.07 -0.04 1.22 0.57 2fy1A6 ASN 20 H -0.02 0.06 0.19 -0.55 8.53 8.23 2fy1A6 ASN 20 HA 0.01 0.20 0.63 -0.75 4.76 4.85 2fy1A6 ASN 20 HB2 0.01 0.00 -0.02 -0.04 2.88 2.83 2fy1A6 ASN 20 HB3 0.01 -0.09 0.14 -0.04 2.79 2.80 2fy1A6 ASN 20 HD21 0.02 -0.09 0.01 -0.04 7.03 6.93 2fy1A6 ASN 20 HD22 0.03 0.07 -0.12 -0.04 7.74 7.68 2fy1A6 GLU 21 H -0.01 0.30 0.10 -0.55 8.60 8.45 2fy1A6 GLU 21 HA -0.03 0.02 0.25 -0.75 4.29 3.78 2fy1A6 GLU 21 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 2fy1A6 GLU 21 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 2fy1A6 GLU 21 HG2 -0.04 0.01 -0.00 -0.04 2.34 2.27 2fy1A6 GLU 21 HG3 -0.08 -0.03 0.08 -0.04 2.34 2.26 2fy1A6 LYS 22 H 0.00 -0.03 -1.11 -0.55 8.42 6.73 2fy1A6 LYS 22 HA 0.00 0.13 0.46 -0.75 4.32 4.16 2fy1A6 LYS 22 HB2 0.01 0.04 0.07 -0.04 1.87 1.94 2fy1A6 LYS 22 HB3 0.01 -0.13 0.12 -0.04 1.79 1.75 2fy1A6 LYS 22 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2fy1A6 LYS 22 HG3 0.02 0.02 -0.04 -0.04 1.46 1.41 2fy1A6 LYS 22 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 2fy1A6 LYS 22 HD3 0.02 0.05 -0.00 -0.04 1.68 1.70 2fy1A6 LYS 22 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 2fy1A6 LYS 22 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 2fy1A6 MET 23 H 0.01 0.19 0.06 -0.55 8.47 8.18 2fy1A6 MET 23 HA 0.03 0.07 0.36 -0.75 4.52 4.23 2fy1A6 MET 23 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.09 2fy1A6 MET 23 HB3 -0.03 -0.14 0.13 -0.04 2.03 1.95 2fy1A6 MET 23 HG2 0.04 0.12 -0.19 -0.04 2.63 2.56 2fy1A6 MET 23 HG3 0.14 0.03 -0.84 -0.04 2.56 1.86 2fy1A6 MET 23 HE3 -0.14 -0.00 -0.13 -0.04 2.10 1.78 2fy1A6 LEU 24 H 0.03 0.19 -0.40 -0.55 8.37 7.65 2fy1A6 LEU 24 HA 0.20 0.03 0.34 -0.75 4.35 4.16 2fy1A6 LEU 24 HB2 -0.08 0.04 0.19 -0.04 1.64 1.76 2fy1A6 LEU 24 HB3 -0.25 0.07 -0.04 -0.04 1.64 1.38 2fy1A6 LEU 24 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 2fy1A6 LEU 24 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.64 2fy1A6 LEU 24 HD23 0.07 -0.04 -0.42 -0.04 0.89 0.46 2fy1A6 LYS 25 H -0.04 0.53 0.03 -0.55 8.42 8.38 2fy1A6 LYS 25 HA -0.06 0.01 0.36 -0.75 4.32 3.88 2fy1A6 LYS 25 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 2fy1A6 LYS 25 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 2fy1A6 LYS 25 HG2 -0.12 -0.09 0.01 -0.04 1.46 1.21 2fy1A6 LYS 25 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 2fy1A6 LYS 25 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 2fy1A6 LYS 25 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 2fy1A6 LYS 25 HE2 -0.11 -0.01 0.03 -0.04 2.99 2.86 2fy1A6 LYS 25 HE3 -0.15 -0.04 -0.06 -0.04 2.99 2.69 2fy1A6 ALA 26 H 0.04 0.39 -0.40 -0.55 8.40 7.88 2fy1A6 ALA 26 HA 0.05 0.05 0.33 -0.75 4.34 4.01 2fy1A6 ALA 26 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2fy1A6 VAL 27 H 0.11 0.57 0.10 -0.55 8.24 8.47 2fy1A6 VAL 27 HA 0.03 -0.01 0.23 -0.75 4.13 3.62 2fy1A6 VAL 27 HB 0.19 0.17 0.15 -0.04 2.12 2.59 2fy1A6 VAL 27 HG13 -0.33 -0.03 -0.20 -0.04 0.97 0.37 2fy1A6 VAL 27 HG23 0.00 -0.04 0.01 -0.04 0.95 0.89 2fy1A6 PHE 28 H 0.47 0.52 -0.17 -0.55 8.34 8.60 2fy1A6 PHE 28 HA 0.18 0.07 0.60 -0.75 4.62 4.71 2fy1A6 PHE 28 HB2 -0.05 0.17 -0.01 -0.04 3.15 3.22 2fy1A6 PHE 28 HB3 -0.00 -0.03 -0.14 -0.04 3.06 2.85 2fy1A6 PHE 28 HD2 0.16 0.13 -0.01 -0.04 7.28 7.52 2fy1A6 PHE 28 HE2 0.03 -0.02 -0.18 -0.04 7.38 7.17 2fy1A6 PHE 28 HZ 0.00 -0.03 -0.36 -0.04 7.32 6.89 2fy1A6 GLY 29 H 0.16 0.34 -0.20 -0.55 8.43 8.18 2fy1A6 GLY 29 HA2 0.13 0.18 0.52 -0.51 4.01 4.33 2fy1A6 GLY 29 HA3 0.07 0.10 0.41 -0.51 4.01 4.08 2fy1A6 LYS 30 H 0.14 0.31 -0.69 -0.55 8.42 7.63 2fy1A6 LYS 30 HA 0.10 -0.04 0.30 -0.75 4.32 3.93 2fy1A6 LYS 30 HB2 0.06 0.24 0.11 -0.04 1.87 2.24 2fy1A6 LYS 30 HB3 0.03 -0.06 -0.05 -0.04 1.79 1.66 2fy1A6 LYS 30 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 2fy1A6 LYS 30 HG3 0.06 0.21 -0.03 -0.04 1.46 1.65 2fy1A6 LYS 30 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2fy1A6 LYS 30 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2fy1A6 LYS 30 HE2 0.03 0.01 -0.23 -0.04 2.99 2.76 2fy1A6 LYS 30 HE3 0.01 -0.10 -0.10 -0.04 2.99 2.75 2fy1A6 HIS 31 H 0.23 0.29 -0.26 -0.55 8.41 8.12 2fy1A6 HIS 31 HA 0.05 0.15 0.74 -0.75 4.63 4.82 2fy1A6 HIS 31 HB2 0.03 0.00 -0.12 -0.04 3.26 3.13 2fy1A6 HIS 31 HB3 0.01 -0.12 -0.18 -0.04 3.20 2.87 2fy1A6 HIS 31 HD2 -0.01 0.00 -0.05 -0.04 6.97 6.86 2fy1A6 HIS 31 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2fy1A6 GLY 32 H 0.20 0.47 -0.10 -0.55 8.43 8.46 2fy1A6 GLY 32 HA2 0.10 0.01 0.19 -0.51 4.01 3.81 2fy1A6 GLY 32 HA3 0.26 0.01 0.52 -0.51 4.01 4.29 2fy1A6 PRO 33 HA 0.03 0.15 0.70 -0.51 4.44 4.81 2fy1A6 PRO 33 HB2 0.04 -0.02 -0.07 -0.04 2.28 2.19 2fy1A6 PRO 33 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 2fy1A6 PRO 33 HG2 0.13 -0.14 0.15 -0.04 2.03 2.14 2fy1A6 PRO 33 HG3 0.06 0.08 0.07 -0.04 2.03 2.21 2fy1A6 PRO 33 HD2 0.13 0.11 0.29 -0.04 3.68 4.17 2fy1A6 PRO 33 HD3 0.07 0.18 0.09 -0.04 3.65 3.95 2fy1A6 ILE 34 H -0.06 0.26 0.08 -0.55 8.25 7.97 2fy1A6 ILE 34 HA -0.34 0.08 0.85 -0.75 4.18 4.02 2fy1A6 ILE 34 HB -0.23 0.03 0.01 -0.04 1.89 1.66 2fy1A6 ILE 34 HG12 -0.67 -0.05 -0.25 -0.04 1.49 0.47 2fy1A6 ILE 34 HG13 -1.63 0.02 -0.36 -0.04 1.21 -0.80 2fy1A6 ILE 34 HG23 -0.34 0.01 -0.16 -0.04 0.93 0.40 2fy1A6 ILE 34 HD13 -0.11 0.00 -0.62 -0.04 0.88 0.11 2fy1A6 SER 35 H -0.13 0.56 0.44 -0.55 8.46 8.78 2fy1A6 SER 35 HA -0.05 0.07 0.57 -0.75 4.49 4.33 2fy1A6 SER 35 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 2fy1A6 SER 35 HB3 -0.03 0.05 -0.12 -0.04 3.93 3.79 2fy1A6 GLU 36 H -0.14 0.43 0.14 -0.55 8.60 8.48 2fy1A6 GLU 36 HA -0.08 0.17 0.79 -0.75 4.29 4.42 2fy1A6 GLU 36 HB2 -0.05 -0.06 -0.04 -0.04 2.09 1.89 2fy1A6 GLU 36 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.88 2fy1A6 GLU 36 HG2 -0.04 0.11 -0.01 -0.04 2.34 2.35 2fy1A6 GLU 36 HG3 -0.04 -0.05 -0.45 -0.04 2.34 1.76 2fy1A6 VAL 37 H -0.09 0.24 0.18 -0.55 8.24 8.03 2fy1A6 VAL 37 HA -0.18 0.17 1.01 -0.75 4.13 4.37 2fy1A6 VAL 37 HB -0.10 0.00 0.06 -0.04 2.12 2.04 2fy1A6 VAL 37 HG13 -0.15 -0.01 -0.04 -0.04 0.97 0.73 2fy1A6 VAL 37 HG23 -0.17 0.02 -0.21 -0.04 0.95 0.55 2fy1A6 LEU 38 H -0.08 0.68 0.40 -0.55 8.37 8.83 2fy1A6 LEU 38 HA -0.04 0.12 0.84 -0.75 4.35 4.51 2fy1A6 LEU 38 HB2 -0.01 -0.00 -0.18 -0.04 1.64 1.41 2fy1A6 LEU 38 HB3 0.12 0.01 0.12 -0.04 1.64 1.85 2fy1A6 LEU 38 HG -0.08 -0.02 -0.27 -0.04 1.64 1.22 2fy1A6 LEU 38 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.81 2fy1A6 LEU 38 HD23 -0.25 -0.00 -0.12 -0.04 0.89 0.47 2fy1A6 LEU 39 H -0.04 0.31 0.21 -0.55 8.37 8.30 2fy1A6 LEU 39 HA 0.04 0.20 0.74 -0.75 4.35 4.57 2fy1A6 LEU 39 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 2fy1A6 LEU 39 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 2fy1A6 LEU 39 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 2fy1A6 LEU 39 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 2fy1A6 LEU 39 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 2fy1A6 ILE 40 H -0.10 0.58 0.32 -0.55 8.25 8.50 2fy1A6 ILE 40 HA -0.27 0.07 0.62 -0.75 4.18 3.85 2fy1A6 ILE 40 HB -1.37 -0.07 0.16 -0.04 1.89 0.56 2fy1A6 ILE 40 HG12 -0.22 0.09 -0.16 -0.04 1.49 1.16 2fy1A6 ILE 40 HG13 -0.98 0.01 -0.12 -0.04 1.21 0.08 2fy1A6 ILE 40 HG23 -0.80 -0.00 -0.10 -0.04 0.93 -0.02 2fy1A6 ILE 40 HD13 -0.50 0.01 -0.16 -0.04 0.88 0.18 2fy1A6 LYS 41 H -0.16 0.14 0.09 -0.55 8.42 7.93 2fy1A6 LYS 41 HA -0.00 0.09 0.62 -0.75 4.32 4.27 2fy1A6 LYS 41 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 2fy1A6 LYS 41 HB3 -0.01 -0.15 0.20 -0.04 1.79 1.79 2fy1A6 LYS 41 HG2 -0.01 0.31 -0.36 -0.04 1.46 1.36 2fy1A6 LYS 41 HG3 -0.05 0.08 -0.34 -0.04 1.46 1.12 2fy1A6 LYS 41 HD2 -0.02 0.08 -0.05 -0.04 1.69 1.65 2fy1A6 LYS 41 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2fy1A6 LYS 41 HE2 0.01 0.07 -0.04 -0.04 2.99 2.99 2fy1A6 LYS 41 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2fy1A6 ASP 42 H -0.01 0.23 0.23 -0.55 8.40 8.30 2fy1A6 ASP 42 HA -0.01 0.19 0.60 -0.75 4.63 4.65 2fy1A6 ASP 42 HB2 0.01 0.07 0.03 -0.04 2.71 2.79 2fy1A6 ASP 42 HB3 0.02 0.21 -0.01 -0.04 2.70 2.88 2fy1A6 ARG 43 H -0.01 0.30 0.13 -0.55 8.46 8.33 2fy1A6 ARG 43 HA -0.01 0.15 0.37 -0.75 4.34 4.09 2fy1A6 ARG 43 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 2fy1A6 ARG 43 HB3 -0.00 -0.22 0.10 -0.04 1.80 1.64 2fy1A6 ARG 43 HG2 -0.01 -0.03 -0.17 -0.04 1.67 1.42 2fy1A6 ARG 43 HG3 -0.01 0.07 0.08 -0.04 1.67 1.78 2fy1A6 ARG 43 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 2fy1A6 ARG 43 HD3 -0.00 0.03 -0.28 -0.04 3.22 2.93 2fy1A6 THR 44 H -0.02 -0.02 -1.07 -0.55 8.28 6.62 2fy1A6 THR 44 HA -0.03 0.00 0.22 -0.75 4.39 3.82 2fy1A6 THR 44 HB -0.02 0.06 0.37 -0.04 4.32 4.68 2fy1A6 THR 44 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2fy1A6 SER 45 H -0.01 0.03 0.24 -0.55 8.46 8.17 2fy1A6 SER 45 HA -0.01 -0.08 0.31 -0.75 4.49 3.96 2fy1A6 SER 45 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 2fy1A6 SER 45 HB3 -0.01 0.18 0.46 -0.04 3.93 4.52 2fy1A6 LYS 46 H -0.00 0.25 0.29 -0.55 8.42 8.40 2fy1A6 LYS 46 HA 0.01 0.10 0.57 -0.75 4.32 4.24 2fy1A6 LYS 46 HB2 0.01 -0.18 -0.10 -0.04 1.87 1.55 2fy1A6 LYS 46 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 2fy1A6 LYS 46 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 2fy1A6 LYS 46 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2fy1A6 LYS 46 HD2 0.00 -0.17 -0.10 -0.04 1.69 1.38 2fy1A6 LYS 46 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2fy1A6 LYS 46 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2fy1A6 LYS 46 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 2fy1A6 SER 47 H 0.01 -0.13 -0.07 -0.55 8.46 7.73 2fy1A6 SER 47 HA 0.02 -0.09 0.32 -0.75 4.49 3.99 2fy1A6 SER 47 HB2 0.01 0.18 -0.47 -0.04 3.95 3.64 2fy1A6 SER 47 HB3 0.02 0.09 0.17 -0.04 3.93 4.18 2fy1A6 ARG 48 H 0.04 0.02 0.19 -0.55 8.46 8.15 2fy1A6 ARG 48 HA 0.07 0.21 0.49 -0.75 4.34 4.36 2fy1A6 ARG 48 HB2 0.11 -0.00 0.16 -0.04 1.90 2.13 2fy1A6 ARG 48 HB3 0.08 0.05 -0.03 -0.04 1.80 1.85 2fy1A6 ARG 48 HG2 0.09 -0.17 -0.08 -0.04 1.67 1.47 2fy1A6 ARG 48 HG3 0.19 0.12 -0.15 -0.04 1.67 1.78 2fy1A6 ARG 48 HD2 0.12 0.01 -0.07 -0.04 3.22 3.23 2fy1A6 ARG 48 HD3 0.21 0.04 -0.12 -0.04 3.22 3.30 2fy1A6 GLY 49 H 0.15 0.15 0.10 -0.55 8.43 8.28 2fy1A6 GLY 49 HA2 0.09 0.19 0.71 -0.51 4.01 4.50 2fy1A6 GLY 49 HA3 0.12 -0.01 0.36 -0.51 4.01 3.96 2fy1A6 PHE 50 H 0.10 0.36 0.27 -0.55 8.34 8.51 2fy1A6 PHE 50 HA 0.18 0.06 0.28 -0.75 4.62 4.38 2fy1A6 PHE 50 HB2 0.37 0.05 0.20 -0.04 3.15 3.73 2fy1A6 PHE 50 HB3 0.18 0.13 0.26 -0.04 3.06 3.58 2fy1A6 PHE 50 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 2fy1A6 PHE 50 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.21 2fy1A6 PHE 50 HZ -0.07 0.03 -0.05 -0.04 7.32 7.19 2fy1A6 ALA 51 H 0.42 0.55 0.26 -0.55 8.40 9.08 2fy1A6 ALA 51 HA 0.21 0.15 0.66 -0.75 4.34 4.61 2fy1A6 ALA 51 HB3 0.25 0.00 0.01 -0.04 1.41 1.64 2fy1A6 PHE 52 H 0.22 0.76 0.38 -0.55 8.34 9.14 2fy1A6 PHE 52 HA 0.24 0.37 0.97 -0.75 4.62 5.44 2fy1A6 PHE 52 HB2 -0.03 -0.06 -0.08 -0.04 3.15 2.94 2fy1A6 PHE 52 HB3 -0.00 -0.02 -0.06 -0.04 3.06 2.94 2fy1A6 PHE 52 HD2 0.03 -0.02 -0.33 -0.04 7.28 6.92 2fy1A6 PHE 52 HE2 -0.00 -0.03 -0.18 -0.04 7.38 7.13 2fy1A6 PHE 52 HZ -0.11 -0.02 -0.13 -0.04 7.32 7.02 2fy1A6 ILE 53 H 0.14 0.65 0.34 -0.55 8.25 8.84 2fy1A6 ILE 53 HA -0.21 0.14 0.92 -0.75 4.18 4.27 2fy1A6 ILE 53 HB -1.78 -0.06 -0.14 -0.04 1.89 -0.13 2fy1A6 ILE 53 HG12 -0.49 0.19 0.11 -0.04 1.49 1.25 2fy1A6 ILE 53 HG13 -0.53 -0.03 0.16 -0.04 1.21 0.77 2fy1A6 ILE 53 HG23 -0.67 0.00 -0.20 -0.04 0.93 0.02 2fy1A6 ILE 53 HD13 -0.84 -0.02 -0.21 -0.04 0.88 -0.24 2fy1A6 THR 54 H -0.16 0.67 0.27 -0.55 8.28 8.51 2fy1A6 THR 54 HA 0.13 0.33 1.06 -0.75 4.39 5.16 2fy1A6 THR 54 HB -0.02 -0.09 0.02 -0.04 4.32 4.18 2fy1A6 THR 54 HG23 0.05 0.04 -0.09 -0.04 1.22 1.18 2fy1A6 PHE 55 H 0.30 0.67 0.27 -0.55 8.34 9.03 2fy1A6 PHE 55 HA 0.00 0.05 0.72 -0.75 4.62 4.64 2fy1A6 PHE 55 HB2 0.02 -0.00 0.08 -0.04 3.15 3.21 2fy1A6 PHE 55 HB3 0.02 0.03 0.03 -0.04 3.06 3.11 2fy1A6 PHE 55 HD2 0.06 0.13 -0.19 -0.04 7.28 7.24 2fy1A6 PHE 55 HE2 0.21 0.06 -0.25 -0.04 7.38 7.36 2fy1A6 PHE 55 HZ 0.31 -0.01 -0.12 -0.04 7.32 7.46 2fy1A6 GLU 56 H 0.08 0.28 0.06 -0.55 8.60 8.47 2fy1A6 GLU 56 HA 0.03 0.02 0.42 -0.75 4.29 4.01 2fy1A6 GLU 56 HB2 0.07 0.00 0.05 -0.04 2.09 2.17 2fy1A6 GLU 56 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 2fy1A6 GLU 56 HG2 0.00 -0.06 -0.13 -0.04 2.34 2.11 2fy1A6 GLU 56 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 2fy1A6 ASN 57 H 0.12 0.12 -0.17 -0.55 8.53 8.06 2fy1A6 ASN 57 HA 0.03 0.29 0.65 -0.75 4.76 4.97 2fy1A6 ASN 57 HB2 0.03 -0.20 0.02 -0.04 2.88 2.68 2fy1A6 ASN 57 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 2fy1A6 ASN 57 HD21 0.04 -0.11 -0.02 -0.04 7.03 6.90 2fy1A6 ASN 57 HD22 0.03 0.09 -0.06 -0.04 7.74 7.75 2fy1A6 PRO 58 HA -0.02 0.02 0.33 -0.51 4.44 4.26 2fy1A6 PRO 58 HB2 -0.01 0.06 -0.20 -0.04 2.28 2.08 2fy1A6 PRO 58 HB3 -0.07 0.12 -0.05 -0.04 2.02 1.98 2fy1A6 PRO 58 HG2 0.02 -0.06 0.14 -0.04 2.03 2.08 2fy1A6 PRO 58 HG3 -0.06 0.16 0.16 -0.04 2.03 2.24 2fy1A6 PRO 58 HD2 0.00 0.12 0.27 -0.04 3.68 4.03 2fy1A6 PRO 58 HD3 -0.04 0.24 0.20 -0.04 3.65 4.00 2fy1A6 ALA 59 H -0.01 0.19 -0.12 -0.55 8.40 7.92 2fy1A6 ALA 59 HA -0.03 0.10 0.41 -0.75 4.34 4.06 2fy1A6 ALA 59 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2fy1A6 ASP 60 H -0.03 0.17 -0.30 -0.55 8.40 7.69 2fy1A6 ASP 60 HA -0.07 0.13 0.48 -0.75 4.63 4.41 2fy1A6 ASP 60 HB2 0.14 0.09 0.12 -0.04 2.71 3.02 2fy1A6 ASP 60 HB3 0.11 0.05 0.20 -0.04 2.70 3.02 2fy1A6 ALA 61 H -0.37 0.27 -0.27 -0.55 8.40 7.47 2fy1A6 ALA 61 HA -2.22 0.03 0.45 -0.75 4.34 1.84 2fy1A6 ALA 61 HB3 -0.28 0.02 -0.03 -0.04 1.41 1.09 2fy1A6 LYS 62 H -0.22 0.46 -0.24 -0.55 8.42 7.87 2fy1A6 LYS 62 HA -0.10 -0.01 0.38 -0.75 4.32 3.83 2fy1A6 LYS 62 HB2 -0.07 0.04 0.10 -0.04 1.87 1.90 2fy1A6 LYS 62 HB3 -0.06 0.08 0.09 -0.04 1.79 1.85 2fy1A6 LYS 62 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 2fy1A6 LYS 62 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 2fy1A6 LYS 62 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2fy1A6 LYS 62 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 2fy1A6 LYS 62 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2fy1A6 LYS 62 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 2fy1A6 ASN 63 H -0.11 0.57 -0.10 -0.55 8.53 8.34 2fy1A6 ASN 63 HA 0.04 -0.01 0.49 -0.75 4.76 4.53 2fy1A6 ASN 63 HB2 -0.05 0.05 0.17 -0.04 2.88 3.01 2fy1A6 ASN 63 HB3 -0.02 0.28 0.23 -0.04 2.79 3.23 2fy1A6 ASN 63 HD21 -0.11 0.56 0.20 -0.04 7.03 7.65 2fy1A6 ASN 63 HD22 -0.31 -0.11 0.04 -0.04 7.74 7.32 2fy1A6 ALA 64 H -0.13 0.66 -0.10 -0.55 8.40 8.29 2fy1A6 ALA 64 HA 0.07 -0.02 0.44 -0.75 4.34 4.07 2fy1A6 ALA 64 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 2fy1A6 ALA 65 H -0.12 0.63 -0.28 -0.55 8.40 8.08 2fy1A6 ALA 65 HA -0.10 -0.12 0.48 -0.75 4.34 3.84 2fy1A6 ALA 65 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 2fy1A6 LYS 66 H -0.05 0.55 -0.11 -0.55 8.42 8.26 2fy1A6 LYS 66 HA -0.04 -0.03 0.28 -0.75 4.32 3.77 2fy1A6 LYS 66 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.93 2fy1A6 LYS 66 HB3 0.01 0.07 0.20 -0.04 1.79 2.04 2fy1A6 LYS 66 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.27 2fy1A6 LYS 66 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.38 2fy1A6 LYS 66 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2fy1A6 LYS 66 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 2fy1A6 LYS 66 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2fy1A6 LYS 66 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2fy1A6 ASP 67 H -0.05 0.65 -0.10 -0.55 8.40 8.35 2fy1A6 ASP 67 HA -0.19 -0.04 0.44 -0.75 4.63 4.09 2fy1A6 ASP 67 HB2 -0.27 0.14 0.08 -0.04 2.71 2.61 2fy1A6 ASP 67 HB3 -0.16 0.08 0.12 -0.04 2.70 2.70 2fy1A6 MET 68 H -0.10 0.49 -0.17 -0.55 8.47 8.14 2fy1A6 MET 68 HA -0.10 -0.01 0.38 -0.75 4.52 4.04 2fy1A6 MET 68 HB2 -0.14 0.09 0.23 -0.04 2.15 2.29 2fy1A6 MET 68 HB3 -0.13 -0.21 0.02 -0.04 2.03 1.67 2fy1A6 MET 68 HG2 -0.08 0.18 0.14 -0.04 2.63 2.84 2fy1A6 MET 68 HG3 -0.10 -0.02 -0.02 -0.04 2.56 2.38 2fy1A6 MET 68 HE3 -0.05 -0.07 -0.02 -0.04 2.10 1.92 2fy1A6 ASN 69 H -0.13 0.12 0.15 -0.55 8.53 8.13 2fy1A6 ASN 69 HA -0.11 -0.10 0.44 -0.75 4.76 4.23 2fy1A6 ASN 69 HB2 -0.07 -0.08 0.11 -0.04 2.88 2.80 2fy1A6 ASN 69 HB3 -0.08 0.34 -0.09 -0.04 2.79 2.92 2fy1A6 ASN 69 HD21 -0.08 -0.08 -1.05 -0.04 7.03 5.78 2fy1A6 ASN 69 HD22 -0.06 -0.05 -0.20 -0.04 7.74 7.38 2fy1A6 GLY 70 H -0.08 0.06 -0.17 -0.55 8.43 7.69 2fy1A6 GLY 70 HA2 -0.06 0.17 0.49 -0.51 4.01 4.10 2fy1A6 GLY 70 HA3 -0.05 0.04 0.61 -0.51 4.01 4.10 2fy1A6 LYS 71 H -0.07 -0.08 0.13 -0.55 8.42 7.85 2fy1A6 LYS 71 HA -0.03 0.20 0.78 -0.75 4.32 4.51 2fy1A6 LYS 71 HB2 -0.06 0.25 0.17 -0.04 1.87 2.20 2fy1A6 LYS 71 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.65 2fy1A6 LYS 71 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 2fy1A6 LYS 71 HG3 -0.02 -0.16 0.03 -0.04 1.46 1.27 2fy1A6 LYS 71 HD2 -0.02 -0.02 0.17 -0.04 1.69 1.77 2fy1A6 LYS 71 HD3 -0.04 0.11 0.09 -0.04 1.68 1.81 2fy1A6 LYS 71 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 2fy1A6 LYS 71 HE3 -0.02 -0.00 0.06 -0.04 2.99 2.99 2fy1A6 SER 72 H -0.01 0.31 0.09 -0.55 8.46 8.30 2fy1A6 SER 72 HA 0.02 -0.05 0.73 -0.75 4.49 4.43 2fy1A6 SER 72 HB2 -0.01 0.18 -0.30 -0.04 3.95 3.78 2fy1A6 SER 72 HB3 -0.01 0.08 0.01 -0.04 3.93 3.98 2fy1A6 LEU 73 H 0.06 0.09 0.08 -0.55 8.37 8.06 2fy1A6 LEU 73 HA 0.03 0.23 0.72 -0.75 4.35 4.57 2fy1A6 LEU 73 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 2fy1A6 LEU 73 HB3 0.01 0.10 -0.33 -0.04 1.64 1.38 2fy1A6 LEU 73 HG 0.01 0.08 -0.09 -0.04 1.64 1.59 2fy1A6 LEU 73 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 2fy1A6 LEU 73 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.72 2fy1A6 HIS 74 H 0.13 -0.08 0.09 -0.55 8.41 8.00 2fy1A6 HIS 74 HA 0.01 0.26 0.73 -0.75 4.63 4.88 2fy1A6 HIS 74 HB2 0.02 0.04 0.05 -0.04 3.26 3.33 2fy1A6 HIS 74 HB3 0.02 -0.04 -0.19 -0.04 3.20 2.95 2fy1A6 HIS 74 HD2 0.02 0.05 -0.06 -0.04 6.97 6.94 2fy1A6 HIS 74 HE1 0.02 -0.07 -0.21 -0.04 7.75 7.45 2fy1A6 GLY 75 H 0.00 0.07 -0.04 -0.55 8.43 7.91 2fy1A6 GLY 75 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 2fy1A6 GLY 75 HA3 -0.11 0.20 0.66 -0.51 4.01 4.24 2fy1A6 LYS 76 H -0.09 -0.14 -0.32 -0.55 8.42 7.32 2fy1A6 LYS 76 HA -0.06 0.07 0.42 -0.75 4.32 3.99 2fy1A6 LYS 76 HB2 -0.14 0.19 0.13 -0.04 1.87 2.01 2fy1A6 LYS 76 HB3 -0.48 -0.08 -0.20 -0.04 1.79 0.99 2fy1A6 LYS 76 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.35 2fy1A6 LYS 76 HG3 0.11 0.01 -0.10 -0.04 1.46 1.44 2fy1A6 LYS 76 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2fy1A6 LYS 76 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2fy1A6 LYS 76 HE2 -0.04 0.04 0.08 -0.04 2.99 3.03 2fy1A6 LYS 76 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2fy1A6 ALA 77 H -0.01 0.16 0.06 -0.55 8.40 8.06 2fy1A6 ALA 77 HA 0.01 -0.02 0.69 -0.75 4.34 4.27 2fy1A6 ALA 77 HB3 -0.02 0.04 0.04 -0.04 1.41 1.44 2fy1A6 ILE 78 H -0.02 0.52 0.27 -0.55 8.25 8.47 2fy1A6 ILE 78 HA -0.04 0.33 0.70 -0.75 4.18 4.42 2fy1A6 ILE 78 HB -0.14 -0.00 -0.09 -0.04 1.89 1.62 2fy1A6 ILE 78 HG12 -0.05 0.06 -0.09 -0.04 1.49 1.37 2fy1A6 ILE 78 HG13 -0.11 -0.06 -0.10 -0.04 1.21 0.91 2fy1A6 ILE 78 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.73 2fy1A6 ILE 78 HD13 -0.13 0.00 -0.13 -0.04 0.88 0.59 2fy1A6 LYS 79 H -0.15 0.48 0.36 -0.55 8.42 8.56 2fy1A6 LYS 79 HA -0.15 0.23 0.82 -0.75 4.32 4.47 2fy1A6 LYS 79 HB2 -0.13 0.07 0.03 -0.04 1.87 1.80 2fy1A6 LYS 79 HB3 -0.22 -0.08 0.20 -0.04 1.79 1.65 2fy1A6 LYS 79 HG2 -0.18 0.10 -0.09 -0.04 1.46 1.25 2fy1A6 LYS 79 HG3 -0.15 0.00 -0.03 -0.04 1.46 1.24 2fy1A6 LYS 79 HD2 -0.55 -0.10 -0.09 -0.04 1.69 0.90 2fy1A6 LYS 79 HD3 -0.51 0.01 -0.51 -0.04 1.68 0.63 2fy1A6 LYS 79 HE2 -0.31 -0.04 -0.15 -0.04 2.99 2.44 2fy1A6 LYS 79 HE3 -0.15 0.07 -0.13 -0.04 2.99 2.74 2fy1A6 VAL 80 H -0.17 0.27 0.08 -0.55 8.24 7.87 2fy1A6 VAL 80 HA -0.30 0.26 1.01 -0.75 4.13 4.34 2fy1A6 VAL 80 HB -0.16 0.03 0.20 -0.04 2.12 2.15 2fy1A6 VAL 80 HG13 -0.19 0.03 -0.12 -0.04 0.97 0.65 2fy1A6 VAL 80 HG23 -0.25 0.02 -0.19 -0.04 0.95 0.48 2fy1A6 GLU 81 H -0.22 0.64 0.35 -0.55 8.60 8.82 2fy1A6 GLU 81 HA -0.06 0.16 0.80 -0.75 4.29 4.44 2fy1A6 GLU 81 HB2 -0.19 0.02 -0.23 -0.04 2.09 1.65 2fy1A6 GLU 81 HB3 -0.14 -0.02 -0.00 -0.04 1.99 1.78 2fy1A6 GLU 81 HG2 0.20 -0.04 -0.10 -0.04 2.34 2.36 2fy1A6 GLU 81 HG3 0.16 0.04 -0.29 -0.04 2.34 2.21 2fy1A6 GLN 82 H 0.03 0.21 0.14 -0.55 8.47 8.30 2fy1A6 GLN 82 HA 0.06 0.12 0.94 -0.75 4.36 4.73 2fy1A6 GLN 82 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2fy1A6 GLN 82 HB3 0.03 -0.02 0.22 -0.04 2.02 2.20 2fy1A6 GLN 82 HG2 0.05 0.02 0.02 -0.04 2.40 2.45 2fy1A6 GLN 82 HG3 0.06 0.12 0.09 -0.04 2.39 2.61 2fy1A6 GLN 82 HE21 0.03 0.43 0.02 -0.04 6.97 7.40 2fy1A6 GLN 82 HE22 0.00 -0.13 -0.19 -0.04 7.69 7.33 2fy1A6 ALA 83 H 0.13 0.45 0.32 -0.55 8.40 8.76 2fy1A6 ALA 83 HA 0.22 -0.06 0.17 -0.75 4.34 3.93 2fy1A6 ALA 83 HB3 0.32 -0.03 -0.16 -0.04 1.41 1.50 2fy1A6 LYS 84 H 0.17 -0.01 0.04 -0.55 8.42 8.07 2fy1A6 LYS 84 HA 0.07 0.23 0.88 -0.75 4.32 4.74 2fy1A6 LYS 84 HB2 0.09 -0.03 0.01 -0.04 1.87 1.90 2fy1A6 LYS 84 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2fy1A6 LYS 84 HG2 0.07 0.20 -0.10 -0.04 1.46 1.58 2fy1A6 LYS 84 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 2fy1A6 LYS 84 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 2fy1A6 LYS 84 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 2fy1A6 LYS 84 HE2 0.05 0.14 0.17 -0.04 2.99 3.30 2fy1A6 LYS 84 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.92 2fy1A6 LYS 85 H 0.07 0.21 0.17 -0.55 8.42 8.31 2fy1A6 LYS 85 HA -0.01 0.16 0.50 -0.75 4.32 4.22 2fy1A6 LYS 85 HB2 0.03 0.00 -0.16 -0.04 1.87 1.70 2fy1A6 LYS 85 HB3 0.02 -0.25 -0.23 -0.04 1.79 1.29 2fy1A6 LYS 85 HG2 -0.03 0.06 -0.01 -0.04 1.46 1.45 2fy1A6 LYS 85 HG3 0.01 0.05 -0.31 -0.04 1.46 1.16 2fy1A6 LYS 85 HD2 0.01 -0.06 -0.29 -0.04 1.69 1.31 2fy1A6 LYS 85 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2fy1A6 LYS 85 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 2fy1A6 LYS 85 HE3 0.04 -0.08 -0.13 -0.04 2.99 2.78 2fy1A6 PRO 86 HA 0.01 0.17 0.69 -0.51 4.44 4.81 2fy1A6 PRO 86 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 2fy1A6 PRO 86 HB3 -0.07 0.00 0.03 -0.04 2.02 1.94 2fy1A6 PRO 86 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2fy1A6 PRO 86 HG3 -0.07 0.02 0.06 -0.04 2.03 2.01 2fy1A6 PRO 86 HD2 -0.03 0.15 0.06 -0.04 3.68 3.82 2fy1A6 PRO 86 HD3 -0.06 0.12 0.05 -0.04 3.65 3.72 2fy1A6 SER 87 H 0.03 0.09 -0.29 -0.55 8.46 7.75 2fy1A6 SER 87 HA 0.06 0.04 0.26 -0.75 4.49 4.09 2fy1A6 SER 87 HB2 0.05 0.11 0.37 -0.04 3.95 4.44 2fy1A6 SER 87 HB3 0.07 -0.04 0.08 -0.04 3.93 4.00 2fy1A6 PHE 88 H 0.12 0.25 0.03 -0.55 8.34 8.19 2fy1A6 PHE 88 HA 0.00 0.17 0.68 -0.75 4.62 4.71 2fy1A6 PHE 88 HB2 -0.00 0.08 -0.21 -0.04 3.15 2.98 2fy1A6 PHE 88 HB3 -0.01 -0.02 -0.08 -0.04 3.06 2.91 2fy1A6 PHE 88 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.15 2fy1A6 PHE 88 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 2fy1A6 PHE 88 HZ -0.00 0.03 -0.04 -0.04 7.32 7.27 2fy1A6 GLN 89 H -1.39 0.27 0.08 -0.55 8.47 6.89 2fy1A6 GLN 89 HA -0.26 0.07 0.79 -0.75 4.36 4.21 2fy1A6 GLN 89 HB2 -0.18 0.02 -0.16 -0.04 2.15 1.79 2fy1A6 GLN 89 HB3 -0.29 0.04 0.05 -0.04 2.02 1.78 2fy1A6 GLN 89 HG2 -0.11 0.04 -0.07 -0.04 2.40 2.22 2fy1A6 GLN 89 HG3 -0.16 -0.04 -0.16 -0.04 2.39 1.98 2fy1A6 GLN 89 HE21 -0.08 0.57 0.17 -0.04 6.97 7.58 2fy1A6 GLN 89 HE22 -0.08 -0.07 0.05 -0.04 7.69 7.55 2fy1A6 SER 90 H -0.15 0.15 0.11 -0.55 8.46 8.02 2fy1A6 SER 90 HA -0.02 0.07 0.41 -0.75 4.49 4.20 2fy1A6 SER 90 HB2 0.08 -0.01 0.10 -0.04 3.95 4.07 2fy1A6 SER 90 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 2fy1A6 GLY 91 H -0.10 0.14 -0.04 -0.55 8.43 7.88 2fy1A6 GLY 91 HA2 -0.07 0.11 0.29 -0.51 4.01 3.83 2fy1A6 GLY 91 HA3 -0.04 0.06 0.36 -0.51 4.01 3.89 2fy1A6 GLY 92 H -0.03 0.30 0.17 -0.55 8.43 8.34 2fy1A6 GLY 92 HA2 -0.03 0.04 0.32 -0.51 4.01 3.84 2fy1A6 GLY 92 HA3 -0.03 0.08 0.36 -0.51 4.01 3.92 2fy1A6 ARG 93 H -0.01 0.25 0.15 -0.55 8.46 8.30 2fy1A6 ARG 93 HA -0.00 0.12 0.60 -0.75 4.34 4.31 2fy1A6 ARG 93 HB2 -0.00 0.06 -0.19 -0.04 1.90 1.72 2fy1A6 ARG 93 HB3 -0.01 -0.03 -0.06 -0.04 1.80 1.66 2fy1A6 ARG 93 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 2fy1A6 ARG 93 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.59 2fy1A6 ARG 93 HD2 -0.00 -0.03 -0.15 -0.04 3.22 3.00 2fy1A6 ARG 93 HD3 -0.00 -0.02 -0.48 -0.04 3.22 2.67 2fy1A6 ARG 94 H -0.00 0.30 0.16 -0.55 8.46 8.37 2fy1A6 ARG 94 HA -0.01 0.06 0.54 -0.75 4.34 4.18 2fy1A6 ARG 94 HB2 -0.04 -0.05 -0.13 -0.04 1.90 1.64 2fy1A6 ARG 94 HB3 -0.06 0.04 0.02 -0.04 1.80 1.75 2fy1A6 ARG 94 HG2 -0.02 0.02 0.12 -0.04 1.67 1.75 2fy1A6 ARG 94 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 2fy1A6 ARG 94 HD2 -0.04 0.04 0.01 -0.04 3.22 3.20 2fy1A6 ARG 94 HD3 -0.12 -0.14 0.06 -0.04 3.22 2.98 2fy1A6 ARG 95 H -0.00 0.09 0.13 -0.55 8.46 8.13 2fy1A6 ARG 95 HA 0.01 0.04 0.56 -0.75 4.34 4.20 2fy1A6 ARG 95 HB2 0.01 0.04 0.18 -0.04 1.90 2.08 2fy1A6 ARG 95 HB3 0.00 -0.08 0.15 -0.04 1.80 1.83 2fy1A6 ARG 95 HG2 0.00 -0.07 0.12 -0.04 1.67 1.68 2fy1A6 ARG 95 HG3 0.01 0.16 -0.10 -0.04 1.67 1.69 2fy1A6 ARG 95 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 2fy1A6 ARG 95 HD3 0.01 -0.09 0.06 -0.04 3.22 3.15 2fy1A6 PRO 96 HA 0.05 0.13 0.58 -0.51 4.44 4.70 2fy1A6 PRO 96 HB2 0.03 -0.00 0.04 -0.04 2.28 2.30 2fy1A6 PRO 96 HB3 0.03 0.03 0.15 -0.04 2.02 2.20 2fy1A6 PRO 96 HG2 0.02 -0.01 0.13 -0.04 2.03 2.12 2fy1A6 PRO 96 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 2fy1A6 PRO 96 HD2 0.01 0.05 0.28 -0.04 3.68 3.99 2fy1A6 PRO 96 HD3 0.02 0.14 0.21 -0.04 3.65 3.98 2fy1A6 PRO 97 HA 0.02 0.18 0.35 -0.51 4.44 4.48 2fy1A6 PRO 97 HB2 0.04 -0.02 0.23 -0.04 2.28 2.48 2fy1A6 PRO 97 HB3 0.04 0.02 0.19 -0.04 2.02 2.23 2fy1A6 PRO 97 HG2 0.04 0.02 0.02 -0.04 2.03 2.07 2fy1A6 PRO 97 HG3 0.09 0.03 0.11 -0.04 2.03 2.22 2fy1A6 PRO 97 HD2 0.05 0.06 0.17 -0.04 3.68 3.93 2fy1A6 PRO 97 HD3 0.10 0.17 0.26 -0.04 3.65 4.13 2fy1A6 ALA 98 H 0.02 0.39 -0.54 -0.55 8.40 7.73 2fy1A6 ALA 98 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 2fy1A6 ALA 98 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2fy1A6 SER 99 H 0.01 0.16 0.20 -0.55 8.46 8.28 2fy1A6 SER 99 HA 0.01 0.11 0.59 -0.75 4.49 4.44 2fy1A6 SER 99 HB2 0.01 0.14 -0.26 -0.04 3.95 3.80 2fy1A6 SER 99 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 2fy1A6 SER 100 H 0.00 0.25 0.20 -0.55 8.46 8.37 2fy1A6 SER 100 HA 0.00 0.15 0.75 -0.75 4.49 4.64 2fy1A6 SER 100 HB2 0.00 0.07 -0.11 -0.04 3.95 3.87 2fy1A6 SER 100 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2fy1A6 ARG 101 H 0.00 0.11 0.14 -0.55 8.46 8.16 2fy1A6 ARG 101 HA -0.00 0.21 0.73 -0.75 4.34 4.52 2fy1A6 ARG 101 HB2 0.00 -0.05 -0.19 -0.04 1.90 1.62 2fy1A6 ARG 101 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 2fy1A6 ARG 101 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 2fy1A6 ARG 101 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2fy1A6 ARG 101 HD2 -0.00 0.07 0.06 -0.04 3.22 3.30 2fy1A6 ARG 101 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2fy1A6 ASN 102 H 0.00 -0.01 0.06 -0.55 8.53 8.03 2fy1A6 ASN 102 HA 0.00 0.06 0.52 -0.75 4.76 4.59 2fy1A6 ASN 102 HB2 0.00 -0.05 0.12 -0.04 2.88 2.92 2fy1A6 ASN 102 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2fy1A6 ASN 102 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.90 2fy1A6 ASN 102 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 2fy1A6 ARG 103 H 0.00 0.21 0.22 -0.55 8.46 8.34 2fy1A6 ARG 103 HA -0.00 0.07 0.64 -0.75 4.34 4.30 2fy1A6 ARG 103 HB2 -0.00 0.09 -0.28 -0.04 1.90 1.67 2fy1A6 ARG 103 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 2fy1A6 ARG 103 HG2 -0.00 -0.18 0.14 -0.04 1.67 1.59 2fy1A6 ARG 103 HG3 -0.00 0.02 0.04 -0.04 1.67 1.70 2fy1A6 ARG 103 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 2fy1A6 ARG 103 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2fy1A6 SER 104 H 0.00 0.09 0.13 -0.55 8.46 8.14 2fy1A6 SER 104 HA 0.00 0.06 0.55 -0.75 4.49 4.34 2fy1A6 SER 104 HB2 0.00 0.09 0.10 -0.04 3.95 4.11 2fy1A6 SER 104 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 2fy1A6 PRO 105 HA 0.00 0.09 0.49 -0.51 4.44 4.51 2fy1A6 PRO 105 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2fy1A6 PRO 105 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2fy1A6 PRO 105 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2fy1A6 PRO 105 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2fy1A6 PRO 105 HD2 0.00 0.06 0.24 -0.04 3.68 3.93 2fy1A6 PRO 105 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 2fy1A6 SER 106 H 0.00 0.24 0.23 -0.55 8.46 8.38 2fy1A6 SER 106 HA 0.00 0.10 0.47 -0.75 4.49 4.30 2fy1A6 SER 106 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2fy1A6 SER 106 HB3 0.00 0.13 -0.08 -0.04 3.93 3.94 2fy1A6 GLY 107 H 0.00 0.29 0.20 -0.55 8.43 8.37 2fy1A6 GLY 107 HA2 0.00 0.07 0.38 -0.51 4.01 3.96 2fy1A6 GLY 107 HA3 0.00 0.06 0.36 -0.51 4.01 3.93 2fy1A6 SER 108 H 0.00 0.28 0.06 -0.55 8.46 8.25 2fy1A6 SER 108 HA 0.00 0.17 0.43 -0.75 4.49 4.34 2fy1A6 SER 108 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 2fy1A6 SER 108 HB3 0.00 0.11 -0.14 -0.04 3.93 3.86