============================================================================= 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 4 0.900 -25.433 23.854 8.776 -99.200 -91.000 PHE 22 1.000 -35.415 16.944 5.315 -99.200 -91.000 TYR 27 0.840 -29.775 15.422 6.547 -99.200 -91.000 PHE 30 1.000 -29.506 26.752 9.870 -99.200 -91.000 HIS 38 0.900 -33.679 36.220 -1.239 -99.200 -91.000 TYR 44 0.840 -27.461 31.094 10.649 -99.200 -91.000 PHE 75 1.000 -39.946 24.496 -6.717 -99.200 -91.000 TYR 96 0.840 -43.222 20.331 -8.318 -99.200 -91.000 PHE 101 1.000 -43.877 14.949 3.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhfB1 GLN 2 HA -0.02 -0.12 0.18 -0.75 4.36 3.65 1xhfB1 GLN 2 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 1xhfB1 GLN 2 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.87 1xhfB1 GLN 2 HG2 -0.12 0.07 -0.22 -0.04 2.40 2.09 1xhfB1 GLN 2 HG3 -0.08 -0.06 -0.01 -0.04 2.39 2.20 1xhfB1 GLN 2 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.84 1xhfB1 GLN 2 HE22 -0.13 0.00 -0.08 -0.04 7.69 7.45 1xhfB1 THR 3 H -0.01 0.03 0.05 -0.55 8.28 7.80 1xhfB1 THR 3 HA 0.06 0.21 0.72 -0.75 4.39 4.62 1xhfB1 THR 3 HB 0.11 -0.09 0.13 -0.04 4.32 4.44 1xhfB1 THR 3 HG23 0.15 0.04 0.00 -0.04 1.22 1.37 1xhfB1 PRO 4 HA -0.14 0.01 0.42 -0.51 4.44 4.22 1xhfB1 PRO 4 HB2 -0.92 -0.05 -0.04 -0.04 2.28 1.23 1xhfB1 PRO 4 HB3 -0.44 0.01 -0.01 -0.04 2.02 1.55 1xhfB1 PRO 4 HG2 -0.25 0.01 0.01 -0.04 2.03 1.76 1xhfB1 PRO 4 HG3 -0.14 0.10 0.01 -0.04 2.03 1.96 1xhfB1 PRO 4 HD2 0.16 0.10 0.15 -0.04 3.68 4.06 1xhfB1 PRO 4 HD3 0.05 0.33 0.35 -0.04 3.65 4.33 1xhfB1 HIS 5 H -0.02 0.12 0.17 -0.55 8.41 8.13 1xhfB1 HIS 5 HA 0.11 0.27 0.94 -0.75 4.63 5.19 1xhfB1 HIS 5 HB2 -0.04 -0.14 0.08 -0.04 3.26 3.12 1xhfB1 HIS 5 HB3 0.04 0.05 0.03 -0.04 3.20 3.28 1xhfB1 HIS 5 HD2 0.08 0.11 -0.53 -0.04 6.97 6.58 1xhfB1 HIS 5 HE1 0.12 -0.08 0.01 -0.04 7.75 7.76 1xhfB1 ILE 6 H 0.11 0.74 0.32 -0.55 8.25 8.87 1xhfB1 ILE 6 HA -0.11 0.26 0.97 -0.75 4.18 4.54 1xhfB1 ILE 6 HB -0.13 0.02 -0.01 -0.04 1.89 1.73 1xhfB1 ILE 6 HG12 -0.55 -0.03 -0.18 -0.04 1.49 0.69 1xhfB1 ILE 6 HG13 -0.27 0.07 -0.20 -0.04 1.21 0.77 1xhfB1 ILE 6 HG23 -0.52 -0.01 -0.26 -0.04 0.93 0.09 1xhfB1 ILE 6 HD13 -0.34 -0.02 -0.37 -0.04 0.88 0.11 1xhfB1 LEU 7 H -0.08 0.69 0.35 -0.55 8.37 8.78 1xhfB1 LEU 7 HA 0.06 0.22 0.90 -0.75 4.35 4.78 1xhfB1 LEU 7 HB2 -0.04 0.01 -0.08 -0.04 1.64 1.49 1xhfB1 LEU 7 HB3 -0.07 0.00 0.13 -0.04 1.64 1.67 1xhfB1 LEU 7 HG -0.04 -0.03 -0.38 -0.04 1.64 1.15 1xhfB1 LEU 7 HD13 0.04 0.02 -0.33 -0.04 0.93 0.62 1xhfB1 LEU 7 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 1xhfB1 ILE 8 H 0.01 0.62 0.23 -0.55 8.25 8.56 1xhfB1 ILE 8 HA -0.04 0.22 1.02 -0.75 4.18 4.63 1xhfB1 ILE 8 HB 0.02 -0.01 -0.05 -0.04 1.89 1.81 1xhfB1 ILE 8 HG12 0.02 0.22 0.19 -0.04 1.49 1.88 1xhfB1 ILE 8 HG13 0.02 -0.07 0.12 -0.04 1.21 1.23 1xhfB1 ILE 8 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1xhfB1 ILE 8 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 1xhfB1 VAL 9 H -0.04 0.81 0.22 -0.55 8.24 8.68 1xhfB1 VAL 9 HA -0.01 0.11 0.76 -0.75 4.13 4.24 1xhfB1 VAL 9 HB -0.05 0.13 0.00 -0.04 2.12 2.16 1xhfB1 VAL 9 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.58 1xhfB1 VAL 9 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 1xhfB1 GLU 10 H 0.01 0.72 0.20 -0.55 8.60 8.98 1xhfB1 GLU 10 HA 0.01 0.06 0.76 -0.75 4.29 4.37 1xhfB1 GLU 10 HB2 0.01 0.17 -0.29 -0.04 2.09 1.94 1xhfB1 GLU 10 HB3 0.02 0.02 -0.19 -0.04 1.99 1.80 1xhfB1 GLU 10 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.07 1xhfB1 GLU 10 HG3 0.03 -0.02 -0.35 -0.04 2.34 1.96 1xhfB1 ASP 11 H 0.02 0.14 0.18 -0.55 8.40 8.20 1xhfB1 ASP 11 HA 0.02 0.16 0.56 -0.75 4.63 4.62 1xhfB1 ASP 11 HB2 0.02 -0.05 0.19 -0.04 2.71 2.83 1xhfB1 ASP 11 HB3 0.02 0.18 0.21 -0.04 2.70 3.06 1xhfB1 GLU 12 H 0.02 0.07 -0.03 -0.55 8.60 8.11 1xhfB1 GLU 12 HA 0.02 0.19 0.91 -0.75 4.29 4.66 1xhfB1 GLU 12 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 1xhfB1 GLU 12 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1xhfB1 GLU 12 HG2 0.02 0.09 -0.01 -0.04 2.34 2.39 1xhfB1 GLU 12 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1xhfB1 LEU 13 H 0.02 0.25 0.20 -0.55 8.37 8.29 1xhfB1 LEU 13 HA 0.02 0.15 0.30 -0.75 4.35 4.06 1xhfB1 LEU 13 HB2 0.01 0.10 0.14 -0.04 1.64 1.84 1xhfB1 LEU 13 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 1xhfB1 LEU 13 HG 0.01 -0.02 -0.27 -0.04 1.64 1.31 1xhfB1 LEU 13 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1xhfB1 LEU 13 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1xhfB1 VAL 14 H 0.02 0.10 -0.09 -0.55 8.24 7.71 1xhfB1 VAL 14 HA 0.02 0.11 0.36 -0.75 4.13 3.86 1xhfB1 VAL 14 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1xhfB1 VAL 14 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 1xhfB1 VAL 14 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1xhfB1 THR 15 H 0.03 0.07 -0.28 -0.55 8.28 7.56 1xhfB1 THR 15 HA 0.07 0.06 0.52 -0.75 4.39 4.29 1xhfB1 THR 15 HB 0.05 0.11 0.08 -0.04 4.32 4.52 1xhfB1 THR 15 HG23 0.10 0.01 -0.08 -0.04 1.22 1.21 1xhfB1 ARG 16 H 0.03 0.55 -0.15 -0.55 8.46 8.34 1xhfB1 ARG 16 HA 0.05 0.03 0.34 -0.75 4.34 4.00 1xhfB1 ARG 16 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 1xhfB1 ARG 16 HB3 0.02 -0.01 -0.09 -0.04 1.80 1.67 1xhfB1 ARG 16 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.57 1xhfB1 ARG 16 HG3 0.02 0.03 -0.17 -0.04 1.67 1.51 1xhfB1 ARG 16 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.08 1xhfB1 ARG 16 HD3 0.02 0.27 -0.05 -0.04 3.22 3.41 1xhfB1 ASN 17 H 0.03 0.48 -0.20 -0.55 8.53 8.29 1xhfB1 ASN 17 HA 0.02 0.05 0.32 -0.75 4.76 4.39 1xhfB1 ASN 17 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 1xhfB1 ASN 17 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 1xhfB1 ASN 17 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1xhfB1 ASN 17 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 1xhfB1 THR 18 H 0.04 0.44 -0.15 -0.55 8.28 8.07 1xhfB1 THR 18 HA 0.02 0.02 0.51 -0.75 4.39 4.19 1xhfB1 THR 18 HB 0.09 0.11 0.20 -0.04 4.32 4.68 1xhfB1 THR 18 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1xhfB1 LEU 19 H 0.08 0.64 -0.10 -0.55 8.37 8.44 1xhfB1 LEU 19 HA 0.06 -0.02 0.34 -0.75 4.35 3.97 1xhfB1 LEU 19 HB2 0.10 0.10 0.11 -0.04 1.64 1.91 1xhfB1 LEU 19 HB3 0.22 -0.01 -0.07 -0.04 1.64 1.74 1xhfB1 LEU 19 HG 0.11 0.03 0.01 -0.04 1.64 1.74 1xhfB1 LEU 19 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1xhfB1 LEU 19 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.71 1xhfB1 LYS 20 H 0.07 0.64 -0.23 -0.55 8.42 8.34 1xhfB1 LYS 20 HA 0.12 0.01 0.34 -0.75 4.32 4.05 1xhfB1 LYS 20 HB2 0.03 0.07 0.06 -0.04 1.87 1.99 1xhfB1 LYS 20 HB3 0.02 0.08 0.12 -0.04 1.79 1.97 1xhfB1 LYS 20 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.26 1xhfB1 LYS 20 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1xhfB1 LYS 20 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xhfB1 LYS 20 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1xhfB1 LYS 20 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.88 1xhfB1 LYS 20 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1xhfB1 SER 21 H 0.02 0.49 -0.15 -0.55 8.46 8.28 1xhfB1 SER 21 HA -0.00 0.04 0.52 -0.75 4.49 4.30 1xhfB1 SER 21 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1xhfB1 SER 21 HB3 -0.00 0.05 0.12 -0.04 3.93 4.06 1xhfB1 ILE 22 H -0.03 0.58 -0.11 -0.55 8.25 8.13 1xhfB1 ILE 22 HA -0.12 0.00 0.45 -0.75 4.18 3.75 1xhfB1 ILE 22 HB -0.23 0.12 0.14 -0.04 1.89 1.88 1xhfB1 ILE 22 HG12 -0.07 -0.07 0.01 -0.04 1.49 1.32 1xhfB1 ILE 22 HG13 -0.04 0.05 0.04 -0.04 1.21 1.23 1xhfB1 ILE 22 HG23 -0.54 -0.02 -0.17 -0.04 0.93 0.16 1xhfB1 ILE 22 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.83 1xhfB1 PHE 23 H 0.02 0.55 -0.19 -0.55 8.34 8.17 1xhfB1 PHE 23 HA -0.12 0.07 0.31 -0.75 4.62 4.12 1xhfB1 PHE 23 HB2 0.04 0.09 0.02 -0.04 3.15 3.26 1xhfB1 PHE 23 HB3 0.15 -0.02 -0.12 -0.04 3.06 3.04 1xhfB1 PHE 23 HD2 0.08 0.07 -0.10 -0.04 7.28 7.29 1xhfB1 PHE 23 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 1xhfB1 PHE 23 HZ -0.01 -0.01 -0.18 -0.04 7.32 7.08 1xhfB1 GLU 24 H 0.06 0.62 -0.05 -0.55 8.60 8.68 1xhfB1 GLU 24 HA 0.03 0.21 0.64 -0.75 4.29 4.41 1xhfB1 GLU 24 HB2 0.00 0.05 0.20 -0.04 2.09 2.30 1xhfB1 GLU 24 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1xhfB1 GLU 24 HG2 0.00 0.12 0.12 -0.04 2.34 2.55 1xhfB1 GLU 24 HG3 0.03 0.06 0.10 -0.04 2.34 2.48 1xhfB1 ALA 25 H -0.05 0.51 -0.32 -0.55 8.40 8.00 1xhfB1 ALA 25 HA -0.05 -0.00 0.39 -0.75 4.34 3.93 1xhfB1 ALA 25 HB3 -0.07 0.01 0.13 -0.04 1.41 1.45 1xhfB1 GLU 26 H -0.18 0.30 -0.89 -0.55 8.60 7.29 1xhfB1 GLU 26 HA -0.19 0.12 0.87 -0.75 4.29 4.34 1xhfB1 GLU 26 HB2 -0.97 0.15 0.08 -0.04 2.09 1.31 1xhfB1 GLU 26 HB3 -0.82 -0.04 0.12 -0.04 1.99 1.20 1xhfB1 GLU 26 HG2 -0.24 0.17 -0.09 -0.04 2.34 2.15 1xhfB1 GLU 26 HG3 -0.20 -0.08 -0.04 -0.04 2.34 1.98 1xhfB1 GLY 27 H -0.09 0.58 -0.08 -0.55 8.43 8.29 1xhfB1 GLY 27 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1xhfB1 GLY 27 HA3 0.03 0.07 0.72 -0.51 4.01 4.33 1xhfB1 TYR 28 H -0.02 0.35 0.04 -0.55 8.29 8.10 1xhfB1 TYR 28 HA 0.07 0.23 0.65 -0.75 4.56 4.75 1xhfB1 TYR 28 HB2 0.11 -0.10 -0.21 -0.04 3.06 2.82 1xhfB1 TYR 28 HB3 0.04 0.06 -0.13 -0.04 2.98 2.91 1xhfB1 TYR 28 HD2 0.07 -0.00 -0.33 -0.04 7.15 6.85 1xhfB1 TYR 28 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.86 1xhfB1 ASP 29 H 0.19 0.59 0.25 -0.55 8.40 8.89 1xhfB1 ASP 29 HA -0.07 0.09 0.85 -0.75 4.63 4.75 1xhfB1 ASP 29 HB2 -0.13 0.04 0.13 -0.04 2.71 2.71 1xhfB1 ASP 29 HB3 -0.41 -0.03 -0.01 -0.04 2.70 2.21 1xhfB1 VAL 30 H -0.21 0.17 0.11 -0.55 8.24 7.76 1xhfB1 VAL 30 HA -0.01 0.25 0.89 -0.75 4.13 4.51 1xhfB1 VAL 30 HB -0.05 -0.04 0.11 -0.04 2.12 2.09 1xhfB1 VAL 30 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 1xhfB1 VAL 30 HG23 0.11 0.03 -0.22 -0.04 0.95 0.84 1xhfB1 PHE 31 H 0.17 0.92 0.45 -0.55 8.34 9.33 1xhfB1 PHE 31 HA -0.12 0.09 0.83 -0.75 4.62 4.66 1xhfB1 PHE 31 HB2 -0.09 0.03 0.07 -0.04 3.15 3.11 1xhfB1 PHE 31 HB3 -0.09 -0.03 0.03 -0.04 3.06 2.92 1xhfB1 PHE 31 HD2 -0.28 0.03 -0.09 -0.04 7.28 6.90 1xhfB1 PHE 31 HE2 -1.15 -0.00 -0.08 -0.04 7.38 6.12 1xhfB1 PHE 31 HZ -0.59 -0.01 -0.05 -0.04 7.32 6.62 1xhfB1 GLU 32 H 0.06 0.19 0.17 -0.55 8.60 8.47 1xhfB1 GLU 32 HA 0.03 0.30 1.12 -0.75 4.29 4.99 1xhfB1 GLU 32 HB2 0.01 -0.05 0.06 -0.04 2.09 2.06 1xhfB1 GLU 32 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1xhfB1 GLU 32 HG2 0.00 0.05 -0.19 -0.04 2.34 2.17 1xhfB1 GLU 32 HG3 -0.03 0.00 -0.34 -0.04 2.34 1.93 1xhfB1 ALA 33 H 0.02 0.79 0.38 -0.55 8.40 9.05 1xhfB1 ALA 33 HA 0.03 0.06 0.87 -0.75 4.34 4.54 1xhfB1 ALA 33 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1xhfB1 THR 34 H 0.02 0.10 0.17 -0.55 8.28 8.02 1xhfB1 THR 34 HA 0.01 0.34 0.77 -0.75 4.39 4.76 1xhfB1 THR 34 HB 0.02 -0.01 0.16 -0.04 4.32 4.45 1xhfB1 THR 34 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1xhfB1 ASP 35 H 0.01 0.12 0.04 -0.55 8.40 8.02 1xhfB1 ASP 35 HA 0.01 0.25 0.47 -0.75 4.63 4.61 1xhfB1 ASP 35 HB2 0.02 0.02 0.20 -0.04 2.71 2.91 1xhfB1 ASP 35 HB3 0.02 0.17 -0.16 -0.04 2.70 2.69 1xhfB1 GLY 36 H 0.02 0.21 0.15 -0.55 8.43 8.27 1xhfB1 GLY 36 HA2 -0.04 0.16 0.21 -0.51 4.01 3.83 1xhfB1 GLY 36 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 1xhfB1 ALA 37 H 0.05 -0.03 -0.10 -0.55 8.40 7.77 1xhfB1 ALA 37 HA 0.13 0.18 0.53 -0.75 4.34 4.43 1xhfB1 ALA 37 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1xhfB1 GLU 38 H 0.03 -0.04 -0.19 -0.55 8.60 7.85 1xhfB1 GLU 38 HA 0.04 0.08 0.40 -0.75 4.29 4.06 1xhfB1 GLU 38 HB2 0.02 -0.11 0.19 -0.04 2.09 2.15 1xhfB1 GLU 38 HB3 0.03 0.10 0.23 -0.04 1.99 2.31 1xhfB1 GLU 38 HG2 0.03 0.09 0.05 -0.04 2.34 2.47 1xhfB1 GLU 38 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 1xhfB1 HIS 40 HA -0.01 -0.04 0.28 -0.75 4.63 4.10 1xhfB1 HIS 40 HB2 -0.00 0.03 0.13 -0.04 3.26 3.38 1xhfB1 HIS 40 HB3 -0.01 -0.04 -0.05 -0.04 3.20 3.05 1xhfB1 HIS 40 HD2 0.00 -0.05 -0.05 -0.04 6.97 6.83 1xhfB1 HIS 40 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 1xhfB1 GLN 41 H 0.07 0.44 -1.03 -0.55 8.47 7.40 1xhfB1 GLN 41 HA 0.03 0.08 0.53 -0.75 4.36 4.24 1xhfB1 GLN 41 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 1xhfB1 GLN 41 HB3 0.04 0.04 0.05 -0.04 2.02 2.10 1xhfB1 GLN 41 HG2 0.05 -0.08 0.06 -0.04 2.40 2.39 1xhfB1 GLN 41 HG3 0.06 0.06 0.14 -0.04 2.39 2.60 1xhfB1 GLN 41 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1xhfB1 GLN 41 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1xhfB1 ILE 42 H 0.05 0.60 0.24 -0.55 8.25 8.59 1xhfB1 ILE 42 HA 0.14 0.01 0.43 -0.75 4.18 4.01 1xhfB1 ILE 42 HB 0.03 0.05 -0.00 -0.04 1.89 1.93 1xhfB1 ILE 42 HG12 0.25 -0.03 0.02 -0.04 1.49 1.69 1xhfB1 ILE 42 HG13 0.13 -0.02 0.08 -0.04 1.21 1.36 1xhfB1 ILE 42 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.62 1xhfB1 ILE 42 HD13 0.11 -0.03 -0.07 -0.04 0.88 0.84 1xhfB1 LEU 43 H -0.01 0.13 -0.36 -0.55 8.37 7.58 1xhfB1 LEU 43 HA -0.05 0.10 0.28 -0.75 4.35 3.93 1xhfB1 LEU 43 HB2 -0.00 0.08 0.01 -0.04 1.64 1.68 1xhfB1 LEU 43 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 1xhfB1 LEU 43 HG -0.07 -0.08 -0.11 -0.04 1.64 1.34 1xhfB1 LEU 43 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 1xhfB1 LEU 43 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.70 1xhfB1 SER 44 H -0.01 0.37 -0.33 -0.55 8.46 7.95 1xhfB1 SER 44 HA -0.03 0.12 0.69 -0.75 4.49 4.51 1xhfB1 SER 44 HB2 -0.03 -0.10 0.11 -0.04 3.95 3.90 1xhfB1 SER 44 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1xhfB1 GLU 45 H -0.10 0.30 -0.31 -0.55 8.60 7.95 1xhfB1 GLU 45 HA -0.21 0.11 0.73 -0.75 4.29 4.17 1xhfB1 GLU 45 HB2 -0.20 -0.08 -0.03 -0.04 2.09 1.74 1xhfB1 GLU 45 HB3 -0.21 0.17 0.09 -0.04 1.99 2.00 1xhfB1 GLU 45 HG2 -1.82 0.01 -0.23 -0.04 2.34 0.27 1xhfB1 GLU 45 HG3 -0.63 -0.04 0.03 -0.04 2.34 1.66 1xhfB1 TYR 46 H -0.10 0.51 0.08 -0.55 8.29 8.23 1xhfB1 TYR 46 HA -0.07 0.09 0.85 -0.75 4.56 4.67 1xhfB1 TYR 46 HB2 -0.50 0.04 -0.05 -0.04 3.06 2.51 1xhfB1 TYR 46 HB3 -0.50 0.06 -0.04 -0.04 2.98 2.46 1xhfB1 TYR 46 HD2 -0.05 0.01 0.01 -0.04 7.15 7.08 1xhfB1 TYR 46 HE2 0.10 -0.04 -0.03 -0.04 6.85 6.83 1xhfB1 ASP 47 H 0.11 0.07 0.10 -0.55 8.40 8.14 1xhfB1 ASP 47 HA -0.03 0.11 0.56 -0.75 4.63 4.51 1xhfB1 ASP 47 HB2 -0.05 -0.02 0.06 -0.04 2.71 2.65 1xhfB1 ASP 47 HB3 -0.08 0.04 0.01 -0.04 2.70 2.63 1xhfB1 ILE 48 H -0.06 0.27 0.17 -0.55 8.25 8.08 1xhfB1 ILE 48 HA -0.04 0.11 0.71 -0.75 4.18 4.20 1xhfB1 ILE 48 HB -0.08 0.03 0.02 -0.04 1.89 1.82 1xhfB1 ILE 48 HG12 -0.17 0.22 -0.62 -0.04 1.49 0.87 1xhfB1 ILE 48 HG13 -0.14 -0.09 -0.29 -0.04 1.21 0.65 1xhfB1 ILE 48 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.54 1xhfB1 ILE 48 HD13 -0.40 0.01 -0.24 -0.04 0.88 0.21 1xhfB1 ASN 49 H -0.05 0.69 0.33 -0.55 8.53 8.95 1xhfB1 ASN 49 HA -0.08 0.18 0.92 -0.75 4.76 5.03 1xhfB1 ASN 49 HB2 -0.14 -0.01 0.07 -0.04 2.88 2.77 1xhfB1 ASN 49 HB3 -0.11 0.03 0.13 -0.04 2.79 2.80 1xhfB1 ASN 49 HD21 -0.13 -0.00 -0.10 -0.04 7.03 6.76 1xhfB1 ASN 49 HD22 -0.09 0.06 0.00 -0.04 7.74 7.67 1xhfB1 LEU 50 H -0.10 0.25 0.17 -0.55 8.37 8.14 1xhfB1 LEU 50 HA -0.10 0.28 0.63 -0.75 4.35 4.41 1xhfB1 LEU 50 HB2 -0.13 0.12 -0.17 -0.04 1.64 1.41 1xhfB1 LEU 50 HB3 -0.19 -0.08 -0.11 -0.04 1.64 1.21 1xhfB1 LEU 50 HG -0.18 -0.06 -0.50 -0.04 1.64 0.85 1xhfB1 LEU 50 HD13 -0.09 0.03 -0.23 -0.04 0.93 0.61 1xhfB1 LEU 50 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 1xhfB1 VAL 51 H -0.11 0.71 0.21 -0.55 8.24 8.49 1xhfB1 VAL 51 HA -0.11 0.18 1.06 -0.75 4.13 4.51 1xhfB1 VAL 51 HB -0.14 0.05 0.12 -0.04 2.12 2.11 1xhfB1 VAL 51 HG13 -0.13 -0.03 -0.14 -0.04 0.97 0.63 1xhfB1 VAL 51 HG23 -0.10 -0.00 -0.15 -0.04 0.95 0.66 1xhfB1 ILE 52 H -0.12 0.81 0.28 -0.55 8.25 8.68 1xhfB1 ILE 52 HA -0.13 0.24 0.72 -0.75 4.18 4.25 1xhfB1 ILE 52 HB -0.07 -0.06 0.10 -0.04 1.89 1.82 1xhfB1 ILE 52 HG12 -0.21 0.03 -0.31 -0.04 1.49 0.96 1xhfB1 ILE 52 HG13 -0.13 -0.04 -0.17 -0.04 1.21 0.82 1xhfB1 ILE 52 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1xhfB1 ILE 52 HD13 -0.08 0.04 -0.25 -0.04 0.88 0.55 1xhfB1 ASP 54 HA 0.04 0.08 0.34 -0.75 4.63 4.33 1xhfB1 ASP 54 HB2 0.01 0.03 0.23 -0.04 2.71 2.94 1xhfB1 ASP 54 HB3 0.02 0.08 0.14 -0.04 2.70 2.90 1xhfB1 ILE 55 H 0.05 -0.05 0.16 -0.55 8.25 7.86 1xhfB1 ILE 55 HA 0.12 0.17 1.15 -0.75 4.18 4.87 1xhfB1 ILE 55 HB 0.03 -0.09 0.18 -0.04 1.89 1.97 1xhfB1 ILE 55 HG12 0.06 -0.00 -0.07 -0.04 1.49 1.44 1xhfB1 ILE 55 HG13 0.10 0.05 -0.16 -0.04 1.21 1.16 1xhfB1 ILE 55 HG23 0.02 -0.04 -0.04 -0.04 0.93 0.83 1xhfB1 ILE 55 HD13 -0.16 0.02 -0.03 -0.04 0.88 0.67 1xhfB1 ASN 56 H 0.03 0.00 0.15 -0.55 8.53 8.16 1xhfB1 ASN 56 HA 0.03 0.09 0.56 -0.75 4.76 4.69 1xhfB1 ASN 56 HB2 0.03 -0.08 0.23 -0.04 2.88 3.02 1xhfB1 ASN 56 HB3 0.02 0.08 0.04 -0.04 2.79 2.89 1xhfB1 ASN 56 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 1xhfB1 ASN 56 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1xhfB1 LEU 57 H 0.03 0.28 0.25 -0.55 8.37 8.38 1xhfB1 LEU 57 HA 0.02 0.10 0.79 -0.75 4.35 4.51 1xhfB1 LEU 57 HB2 0.03 0.13 -0.08 -0.04 1.64 1.68 1xhfB1 LEU 57 HB3 0.02 0.11 -0.01 -0.04 1.64 1.72 1xhfB1 LEU 57 HG 0.04 -0.18 -0.80 -0.04 1.64 0.65 1xhfB1 LEU 57 HD13 0.03 0.01 -0.22 -0.04 0.93 0.70 1xhfB1 LEU 57 HD23 0.02 0.04 -0.25 -0.04 0.89 0.66 1xhfB1 PRO 58 HA 0.02 0.04 0.65 -0.51 4.44 4.63 1xhfB1 PRO 58 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 1xhfB1 PRO 58 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1xhfB1 PRO 58 HG2 0.02 -0.00 0.14 -0.04 2.03 2.15 1xhfB1 PRO 58 HG3 0.02 0.03 0.11 -0.04 2.03 2.14 1xhfB1 PRO 58 HD2 0.02 0.20 0.32 -0.04 3.68 4.18 1xhfB1 PRO 58 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 1xhfB1 GLY 59 H 0.02 0.08 0.16 -0.55 8.43 8.15 1xhfB1 GLY 59 HA2 0.02 0.00 0.32 -0.51 4.01 3.85 1xhfB1 GLY 59 HA3 0.03 0.03 0.70 -0.51 4.01 4.26 1xhfB1 LYS 60 H 0.03 0.04 0.15 -0.55 8.42 8.09 1xhfB1 LYS 60 HA 0.03 0.01 0.50 -0.75 4.32 4.11 1xhfB1 LYS 60 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 1xhfB1 LYS 60 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1xhfB1 LYS 60 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1xhfB1 LYS 60 HG3 0.04 -0.07 0.10 -0.04 1.46 1.50 1xhfB1 LYS 60 HD2 0.08 0.03 -0.02 -0.04 1.69 1.74 1xhfB1 LYS 60 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 1xhfB1 LYS 60 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1xhfB1 LYS 60 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1xhfB1 ASN 61 H 0.04 0.02 0.20 -0.55 8.53 8.24 1xhfB1 ASN 61 HA 0.04 0.28 0.66 -0.75 4.76 4.98 1xhfB1 ASN 61 HB2 0.04 0.00 0.20 -0.04 2.88 3.08 1xhfB1 ASN 61 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 1xhfB1 ASN 61 HD21 0.03 0.04 0.05 -0.04 7.03 7.10 1xhfB1 ASN 61 HD22 0.03 0.09 0.10 -0.04 7.74 7.92 1xhfB1 GLY 62 H 0.08 0.50 0.42 -0.55 8.43 8.88 1xhfB1 GLY 62 HA2 0.10 0.10 0.32 -0.51 4.01 4.02 1xhfB1 GLY 62 HA3 0.20 0.33 0.49 -0.51 4.01 4.52 1xhfB1 LEU 63 H 0.10 0.00 -0.17 -0.55 8.37 7.76 1xhfB1 LEU 63 HA 0.30 0.18 0.36 -0.75 4.35 4.44 1xhfB1 LEU 63 HB2 0.04 -0.08 0.03 -0.04 1.64 1.58 1xhfB1 LEU 63 HB3 0.03 0.10 -0.07 -0.04 1.64 1.66 1xhfB1 LEU 63 HG -0.07 -0.10 0.02 -0.04 1.64 1.46 1xhfB1 LEU 63 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1xhfB1 LEU 63 HD23 -0.31 0.04 -0.05 -0.04 0.89 0.54 1xhfB1 LEU 64 H 0.07 0.03 -0.18 -0.55 8.37 7.75 1xhfB1 LEU 64 HA 0.06 0.12 0.55 -0.75 4.35 4.33 1xhfB1 LEU 64 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 1xhfB1 LEU 64 HB3 0.05 0.01 0.09 -0.04 1.64 1.74 1xhfB1 LEU 64 HG 0.05 0.05 -0.30 -0.04 1.64 1.40 1xhfB1 LEU 64 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1xhfB1 LEU 64 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1xhfB1 LEU 65 H 0.07 0.52 -0.12 -0.55 8.37 8.29 1xhfB1 LEU 65 HA 0.05 0.00 0.48 -0.75 4.35 4.13 1xhfB1 LEU 65 HB2 0.03 0.09 0.06 -0.04 1.64 1.79 1xhfB1 LEU 65 HB3 -0.04 0.04 -0.05 -0.04 1.64 1.54 1xhfB1 LEU 65 HG 0.04 0.07 -0.16 -0.04 1.64 1.54 1xhfB1 LEU 65 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1xhfB1 LEU 65 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1xhfB1 ALA 66 H 0.10 0.63 -0.25 -0.55 8.40 8.34 1xhfB1 ALA 66 HA -0.03 0.03 0.36 -0.75 4.34 3.94 1xhfB1 ALA 66 HB3 0.14 0.05 0.04 -0.04 1.41 1.59 1xhfB1 ARG 67 H 0.08 0.30 -0.23 -0.55 8.46 8.06 1xhfB1 ARG 67 HA 0.05 0.14 0.47 -0.75 4.34 4.25 1xhfB1 ARG 67 HB2 0.06 0.01 0.26 -0.04 1.90 2.19 1xhfB1 ARG 67 HB3 0.04 -0.04 -0.07 -0.04 1.80 1.69 1xhfB1 ARG 67 HG2 0.04 0.03 0.05 -0.04 1.67 1.75 1xhfB1 ARG 67 HG3 0.06 0.04 0.05 -0.04 1.67 1.78 1xhfB1 ARG 67 HD2 0.04 -0.08 0.00 -0.04 3.22 3.14 1xhfB1 ARG 67 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1xhfB1 GLU 68 H 0.06 0.51 -0.10 -0.55 8.60 8.52 1xhfB1 GLU 68 HA 0.05 0.01 0.48 -0.75 4.29 4.07 1xhfB1 GLU 68 HB2 0.11 0.13 0.19 -0.04 2.09 2.48 1xhfB1 GLU 68 HB3 0.13 -0.03 0.02 -0.04 1.99 2.07 1xhfB1 GLU 68 HG2 0.05 -0.04 0.01 -0.04 2.34 2.33 1xhfB1 GLU 68 HG3 0.06 0.09 0.03 -0.04 2.34 2.48 1xhfB1 LEU 69 H 0.03 0.61 -0.09 -0.55 8.37 8.38 1xhfB1 LEU 69 HA 0.03 -0.05 0.39 -0.75 4.35 3.97 1xhfB1 LEU 69 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.58 1xhfB1 LEU 69 HB3 -0.03 0.15 0.16 -0.04 1.64 1.88 1xhfB1 LEU 69 HG -0.04 0.11 -0.19 -0.04 1.64 1.48 1xhfB1 LEU 69 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 1xhfB1 LEU 69 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 1xhfB1 ARG 70 H 0.01 0.54 -0.22 -0.55 8.46 8.24 1xhfB1 ARG 70 HA -0.00 0.28 0.47 -0.75 4.34 4.33 1xhfB1 ARG 70 HB2 0.02 0.04 0.19 -0.04 1.90 2.10 1xhfB1 ARG 70 HB3 0.02 -0.08 0.10 -0.04 1.80 1.79 1xhfB1 ARG 70 HG2 -0.00 -0.08 -0.00 -0.04 1.67 1.55 1xhfB1 ARG 70 HG3 0.02 0.18 0.07 -0.04 1.67 1.90 1xhfB1 ARG 70 HD2 0.01 -0.08 0.11 -0.04 3.22 3.22 1xhfB1 ARG 70 HD3 -0.00 0.12 0.16 -0.04 3.22 3.46 1xhfB1 GLU 71 H 0.02 0.33 -0.41 -0.55 8.60 8.00 1xhfB1 GLU 71 HA 0.01 0.09 0.76 -0.75 4.29 4.39 1xhfB1 GLN 72 H 0.02 0.39 -0.05 -0.55 8.47 8.27 1xhfB1 GLN 72 HA 0.00 0.08 0.81 -0.75 4.36 4.50 1xhfB1 GLN 72 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 1xhfB1 GLN 72 HB3 0.01 -0.08 0.06 -0.04 2.02 1.97 1xhfB1 GLN 72 HG2 0.04 0.23 0.06 -0.04 2.40 2.69 1xhfB1 GLN 72 HG3 0.04 -0.08 -0.00 -0.04 2.39 2.30 1xhfB1 GLN 72 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.80 1xhfB1 GLN 72 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1xhfB1 ALA 73 H -0.00 0.52 0.11 -0.55 8.40 8.48 1xhfB1 ALA 73 HA -0.01 0.10 0.86 -0.75 4.34 4.53 1xhfB1 ALA 73 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.26 1xhfB1 ASN 74 H -0.02 0.12 0.10 -0.55 8.53 8.18 1xhfB1 ASN 74 HA -0.02 0.32 0.94 -0.75 4.76 5.25 1xhfB1 ASN 74 HB2 -0.01 0.01 0.19 -0.04 2.88 3.02 1xhfB1 ASN 74 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1xhfB1 ASN 74 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1xhfB1 ASN 74 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1xhfB1 VAL 75 H -0.03 -0.01 -0.25 -0.55 8.24 7.40 1xhfB1 VAL 75 HA -0.05 0.04 0.44 -0.75 4.13 3.80 1xhfB1 VAL 75 HB -0.05 -0.04 0.04 -0.04 2.12 2.02 1xhfB1 VAL 75 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 1xhfB1 VAL 75 HG23 -0.07 0.04 -0.19 -0.04 0.95 0.69 1xhfB1 ALA 76 H -0.05 0.16 0.19 -0.55 8.40 8.14 1xhfB1 ALA 76 HA -0.04 0.06 0.50 -0.75 4.34 4.10 1xhfB1 ALA 76 HB3 -0.06 0.05 0.17 -0.04 1.41 1.53 1xhfB1 LEU 77 H -0.05 0.16 0.20 -0.55 8.37 8.13 1xhfB1 LEU 77 HA -0.13 0.28 0.87 -0.75 4.35 4.62 1xhfB1 LEU 77 HB2 -0.12 0.11 -0.20 -0.04 1.64 1.39 1xhfB1 LEU 77 HB3 -0.09 0.06 0.07 -0.04 1.64 1.64 1xhfB1 LEU 77 HG -0.31 -0.02 -0.10 -0.04 1.64 1.16 1xhfB1 LEU 77 HD13 -0.34 0.03 -0.02 -0.04 0.93 0.56 1xhfB1 LEU 77 HD23 -0.18 0.01 -0.13 -0.04 0.89 0.55 1xhfB1 PHE 79 HA -0.13 -0.04 0.29 -0.75 4.62 3.98 1xhfB1 PHE 79 HB2 -0.36 0.00 0.19 -0.04 3.15 2.94 1xhfB1 PHE 79 HB3 -0.57 -0.12 -0.09 -0.04 3.06 2.24 1xhfB1 PHE 79 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 1xhfB1 PHE 79 HE2 0.05 0.06 -0.18 -0.04 7.38 7.26 1xhfB1 PHE 79 HZ 0.04 0.04 -0.06 -0.04 7.32 7.31 1xhfB1 LEU 80 H -0.02 0.26 0.07 -0.55 8.37 8.13 1xhfB1 LEU 80 HA -0.14 0.33 0.69 -0.75 4.35 4.48 1xhfB1 LEU 80 HB2 -0.15 0.08 -0.08 -0.04 1.64 1.45 1xhfB1 LEU 80 HB3 -0.10 0.01 0.09 -0.04 1.64 1.60 1xhfB1 LEU 80 HG -0.16 -0.10 -0.26 -0.04 1.64 1.08 1xhfB1 LEU 80 HD13 -0.40 0.02 -0.23 -0.04 0.93 0.28 1xhfB1 LEU 80 HD23 -0.48 -0.00 -0.11 -0.04 0.89 0.26 1xhfB1 THR 81 H -0.11 0.61 0.26 -0.55 8.28 8.49 1xhfB1 THR 81 HA -0.01 0.13 1.04 -0.75 4.39 4.80 1xhfB1 THR 81 HB -0.02 0.08 -0.21 -0.04 4.32 4.13 1xhfB1 THR 81 HG23 -0.30 0.07 -0.13 -0.04 1.22 0.82 1xhfB1 GLY 82 H 0.03 0.15 0.21 -0.55 8.43 8.27 1xhfB1 GLY 82 HA2 0.05 0.25 0.73 -0.51 4.01 4.53 1xhfB1 GLY 82 HA3 0.04 0.04 0.41 -0.51 4.01 3.99 1xhfB1 ARG 83 H 0.03 -0.03 -0.36 -0.55 8.46 7.55 1xhfB1 ARG 83 HA 0.05 0.11 0.52 -0.75 4.34 4.26 1xhfB1 ARG 83 HB2 0.09 0.03 0.13 -0.04 1.90 2.11 1xhfB1 ARG 83 HB3 0.06 -0.01 0.07 -0.04 1.80 1.87 1xhfB1 ARG 83 HG2 0.03 -0.13 0.05 -0.04 1.67 1.58 1xhfB1 ARG 83 HG3 0.02 0.00 0.03 -0.04 1.67 1.69 1xhfB1 ARG 83 HD2 0.03 0.07 -0.04 -0.04 3.22 3.23 1xhfB1 ARG 83 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1xhfB1 ASP 84 H 0.06 0.45 0.13 -0.55 8.40 8.49 1xhfB1 ASP 84 HA 0.13 0.13 0.54 -0.75 4.63 4.68 1xhfB1 ASP 84 HB2 0.07 0.10 0.03 -0.04 2.71 2.87 1xhfB1 ASP 84 HB3 0.05 -0.00 0.25 -0.04 2.70 2.95 1xhfB1 ASN 85 H 0.04 0.47 -0.03 -0.55 8.53 8.46 1xhfB1 ASN 85 HA -0.00 0.19 0.52 -0.75 4.76 4.71 1xhfB1 ASN 85 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 1xhfB1 ASN 85 HB3 0.01 0.17 -0.09 -0.04 2.79 2.84 1xhfB1 ASN 85 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 1xhfB1 ASN 85 HD22 0.02 0.03 -0.29 -0.04 7.74 7.46 1xhfB1 GLU 86 H -0.03 0.22 0.14 -0.55 8.60 8.38 1xhfB1 GLU 86 HA -0.09 0.13 0.28 -0.75 4.29 3.86 1xhfB1 GLU 86 HB2 -0.03 0.03 0.15 -0.04 2.09 2.19 1xhfB1 GLU 86 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 1xhfB1 GLU 86 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 1xhfB1 GLU 86 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 1xhfB1 VAL 87 H -0.06 0.06 -0.15 -0.55 8.24 7.54 1xhfB1 VAL 87 HA -0.07 0.15 0.37 -0.75 4.13 3.82 1xhfB1 VAL 87 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1xhfB1 VAL 87 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.73 1xhfB1 VAL 87 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 1xhfB1 ASP 88 H -0.08 0.08 -0.15 -0.55 8.40 7.69 1xhfB1 ASP 88 HA -0.12 0.06 0.41 -0.75 4.63 4.24 1xhfB1 ASP 88 HB2 -0.03 0.06 0.08 -0.04 2.71 2.78 1xhfB1 ASP 88 HB3 0.01 0.05 -0.00 -0.04 2.70 2.71 1xhfB1 LYS 89 H -0.36 0.35 -0.22 -0.55 8.42 7.64 1xhfB1 LYS 89 HA -2.29 0.06 0.36 -0.75 4.32 1.70 1xhfB1 LYS 89 HB2 -0.62 0.01 0.04 -0.04 1.87 1.26 1xhfB1 LYS 89 HB3 -0.33 0.02 0.11 -0.04 1.79 1.55 1xhfB1 LYS 89 HG2 -0.26 0.03 -0.23 -0.04 1.46 0.97 1xhfB1 LYS 89 HG3 -0.48 0.02 -0.03 -0.04 1.46 0.94 1xhfB1 LYS 89 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 1xhfB1 LYS 89 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 1xhfB1 LYS 89 HE2 -0.09 -0.09 -0.06 -0.04 2.99 2.70 1xhfB1 LYS 89 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.85 1xhfB1 ILE 90 H -0.23 0.49 -0.12 -0.55 8.25 7.85 1xhfB1 ILE 90 HA -0.12 0.06 0.38 -0.75 4.18 3.74 1xhfB1 ILE 90 HB -0.09 0.03 0.19 -0.04 1.89 1.97 1xhfB1 ILE 90 HG12 -0.12 0.01 0.12 -0.04 1.49 1.46 1xhfB1 ILE 90 HG13 -0.07 -0.07 0.04 -0.04 1.21 1.06 1xhfB1 ILE 90 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1xhfB1 ILE 90 HD13 -0.06 -0.00 0.00 -0.04 0.88 0.78 1xhfB1 LEU 91 H -0.13 0.59 -0.06 -0.55 8.37 8.22 1xhfB1 LEU 91 HA -0.04 0.03 0.46 -0.75 4.35 4.05 1xhfB1 LEU 91 HB2 -0.10 0.05 0.18 -0.04 1.64 1.73 1xhfB1 LEU 91 HB3 -0.07 -0.01 -0.12 -0.04 1.64 1.40 1xhfB1 LEU 91 HG -0.05 -0.00 0.02 -0.04 1.64 1.57 1xhfB1 LEU 91 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 1xhfB1 LEU 91 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1xhfB1 GLY 92 H -0.21 0.69 -0.11 -0.55 8.43 8.26 1xhfB1 GLY 92 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 1xhfB1 GLY 92 HA3 -0.21 0.05 0.29 -0.51 4.01 3.63 1xhfB1 LEU 93 H -0.03 0.47 -0.17 -0.55 8.37 8.09 1xhfB1 LEU 93 HA 0.13 0.20 0.45 -0.75 4.35 4.38 1xhfB1 LEU 93 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.71 1xhfB1 LEU 93 HB3 0.03 0.00 -0.03 -0.04 1.64 1.61 1xhfB1 LEU 93 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1xhfB1 LEU 93 HD13 -0.02 -0.05 -0.10 -0.04 0.93 0.73 1xhfB1 LEU 93 HD23 0.13 0.01 -0.22 -0.04 0.89 0.77 1xhfB1 GLU 94 H -0.00 0.62 -0.01 -0.55 8.60 8.66 1xhfB1 GLU 94 HA 0.02 0.01 0.42 -0.75 4.29 3.98 1xhfB1 GLU 94 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.09 1xhfB1 GLU 94 HB3 -0.00 0.01 0.21 -0.04 1.99 2.16 1xhfB1 GLU 94 HG2 -0.00 -0.10 -0.03 -0.04 2.34 2.17 1xhfB1 GLU 94 HG3 0.01 0.06 -0.27 -0.04 2.34 2.10 1xhfB1 ILE 95 H 0.06 0.62 -0.20 -0.55 8.25 8.18 1xhfB1 ILE 95 HA 0.05 -0.03 0.38 -0.75 4.18 3.82 1xhfB1 ILE 95 HB 0.15 0.12 0.12 -0.04 1.89 2.24 1xhfB1 ILE 95 HG12 0.05 -0.06 0.01 -0.04 1.49 1.45 1xhfB1 ILE 95 HG13 0.04 0.05 0.04 -0.04 1.21 1.30 1xhfB1 ILE 95 HG23 0.12 -0.00 -0.16 -0.04 0.93 0.85 1xhfB1 ILE 95 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.78 1xhfB1 GLY 96 H 0.09 0.29 -0.47 -0.55 8.43 7.80 1xhfB1 GLY 96 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 1xhfB1 GLY 96 HA3 0.04 0.14 0.81 -0.51 4.01 4.49 1xhfB1 ALA 97 H 0.17 0.30 0.13 -0.55 8.40 8.45 1xhfB1 ALA 97 HA 0.00 0.05 0.71 -0.75 4.34 4.36 1xhfB1 ALA 97 HB3 0.20 -0.01 -0.08 -0.04 1.41 1.49 1xhfB1 ASP 98 H 0.00 0.33 0.30 -0.55 8.40 8.49 1xhfB1 ASP 98 HA 0.03 0.08 0.54 -0.75 4.63 4.53 1xhfB1 ASP 98 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.83 1xhfB1 ASP 98 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 1xhfB1 ASP 99 H 0.07 0.39 0.13 -0.55 8.40 8.44 1xhfB1 ASP 99 HA 0.11 0.10 0.47 -0.75 4.63 4.56 1xhfB1 ASP 99 HB2 0.05 -0.00 -0.40 -0.04 2.71 2.31 1xhfB1 ASP 99 HB3 0.06 0.00 -0.23 -0.04 2.70 2.48 1xhfB1 TYR 100 H 0.18 0.18 0.05 -0.55 8.29 8.15 1xhfB1 TYR 100 HA 0.19 0.26 0.83 -0.75 4.56 5.09 1xhfB1 TYR 100 HB2 0.12 0.09 -0.22 -0.04 3.06 3.01 1xhfB1 TYR 100 HB3 0.05 -0.07 0.07 -0.04 2.98 2.99 1xhfB1 TYR 100 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 1xhfB1 TYR 100 HE2 -0.31 -0.01 -0.13 -0.04 6.85 6.35 1xhfB1 ILE 101 H -0.16 0.77 0.16 -0.55 8.25 8.47 1xhfB1 ILE 101 HA 0.08 0.11 0.95 -0.75 4.18 4.56 1xhfB1 ILE 101 HB -0.07 0.08 0.11 -0.04 1.89 1.98 1xhfB1 ILE 101 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.34 1xhfB1 ILE 101 HG13 0.04 -0.09 -0.50 -0.04 1.21 0.62 1xhfB1 ILE 101 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.74 1xhfB1 ILE 101 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1xhfB1 THR 102 H 0.09 0.15 0.11 -0.55 8.28 8.09 1xhfB1 THR 102 HA 0.01 0.24 0.91 -0.75 4.39 4.80 1xhfB1 THR 102 HB 0.09 0.13 -0.05 -0.04 4.32 4.44 1xhfB1 THR 102 HG23 0.20 -0.00 -0.16 -0.04 1.22 1.21 1xhfB1 LYS 103 H 0.07 0.41 0.00 -0.55 8.42 8.35 1xhfB1 LYS 103 HA 0.29 -0.01 0.55 -0.75 4.32 4.40 1xhfB1 LYS 103 HB2 0.09 -0.05 -0.06 -0.04 1.87 1.81 1xhfB1 LYS 103 HB3 0.15 0.01 -0.04 -0.04 1.79 1.87 1xhfB1 LYS 103 HG2 0.26 0.05 -0.16 -0.04 1.46 1.57 1xhfB1 LYS 103 HG3 0.08 -0.03 -0.36 -0.04 1.46 1.11 1xhfB1 LYS 103 HD2 0.06 -0.18 -0.09 -0.04 1.69 1.44 1xhfB1 LYS 103 HD3 0.11 0.02 -0.06 -0.04 1.68 1.71 1xhfB1 LYS 103 HE2 0.07 0.05 -0.11 -0.04 2.99 2.96 1xhfB1 LYS 103 HE3 0.02 0.18 -0.29 -0.04 2.99 2.85 1xhfB1 PRO 104 HA 0.08 -0.01 0.38 -0.51 4.44 4.37 1xhfB1 PRO 104 HB2 -0.10 0.08 -0.04 -0.04 2.28 2.18 1xhfB1 PRO 104 HB3 -0.05 -0.00 0.08 -0.04 2.02 2.01 1xhfB1 PRO 104 HG2 -0.01 0.04 0.00 -0.04 2.03 2.03 1xhfB1 PRO 104 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1xhfB1 PRO 104 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 1xhfB1 PRO 104 HD3 0.02 0.09 0.32 -0.04 3.65 4.04 1xhfB1 PHE 105 H -0.48 0.15 0.17 -0.55 8.34 7.63 1xhfB1 PHE 105 HA 0.01 0.24 0.89 -0.75 4.62 5.00 1xhfB1 PHE 105 HB2 0.00 -0.00 -0.04 -0.04 3.15 3.06 1xhfB1 PHE 105 HB3 0.01 0.24 -0.21 -0.04 3.06 3.06 1xhfB1 PHE 105 HD2 -0.01 -0.04 -0.37 -0.04 7.28 6.82 1xhfB1 PHE 105 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1xhfB1 PHE 105 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 1xhfB1 ASN 106 H 0.13 0.18 0.15 -0.55 8.53 8.44 1xhfB1 ASN 106 HA -0.05 0.23 0.86 -0.75 4.76 5.05 1xhfB1 ASN 106 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1xhfB1 ASN 106 HB3 0.06 -0.07 0.20 -0.04 2.79 2.94 1xhfB1 ASN 106 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1xhfB1 ASN 106 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1xhfB1 PRO 107 HA 0.26 0.08 0.35 -0.51 4.44 4.62 1xhfB1 PRO 107 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 1xhfB1 PRO 107 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 1xhfB1 PRO 107 HG2 -0.08 0.07 0.08 -0.04 2.03 2.06 1xhfB1 PRO 107 HG3 -0.15 0.07 0.05 -0.04 2.03 1.96 1xhfB1 PRO 107 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 1xhfB1 PRO 107 HD3 -0.16 0.32 0.33 -0.04 3.65 4.10 1xhfB1 ARG 108 H 0.01 0.13 -0.17 -0.55 8.46 7.88 1xhfB1 ARG 108 HA -0.01 0.15 0.49 -0.75 4.34 4.21 1xhfB1 ARG 108 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.83 1xhfB1 ARG 108 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 1xhfB1 ARG 108 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1xhfB1 ARG 108 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 1xhfB1 ARG 108 HD2 -0.01 0.06 0.00 -0.04 3.22 3.22 1xhfB1 ARG 108 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1xhfB1 GLU 109 H 0.05 0.10 -0.30 -0.55 8.60 7.91 1xhfB1 GLU 109 HA 0.04 0.09 0.42 -0.75 4.29 4.08 1xhfB1 GLU 109 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 1xhfB1 GLU 109 HB3 0.09 0.07 0.14 -0.04 1.99 2.25 1xhfB1 GLU 109 HG2 0.06 0.03 -0.21 -0.04 2.34 2.17 1xhfB1 GLU 109 HG3 0.05 0.01 0.04 -0.04 2.34 2.39 1xhfB1 LEU 110 H 0.09 0.39 -0.12 -0.55 8.37 8.19 1xhfB1 LEU 110 HA 0.04 0.05 0.40 -0.75 4.35 4.08 1xhfB1 LEU 110 HB2 -0.05 -0.04 0.00 -0.04 1.64 1.51 1xhfB1 LEU 110 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 1xhfB1 LEU 110 HG -0.01 0.04 -0.29 -0.04 1.64 1.34 1xhfB1 LEU 110 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1xhfB1 LEU 110 HD23 -0.38 -0.01 -0.10 -0.04 0.89 0.36 1xhfB1 THR 111 H -0.01 0.48 -0.19 -0.55 8.28 8.01 1xhfB1 THR 111 HA 0.15 0.06 0.22 -0.75 4.39 4.06 1xhfB1 THR 111 HB 0.00 0.02 -0.01 -0.04 4.32 4.29 1xhfB1 THR 111 HG23 -0.28 0.03 -0.08 -0.04 1.22 0.85 1xhfB1 ILE 112 H 0.04 0.50 -0.20 -0.55 8.25 8.04 1xhfB1 ILE 112 HA 0.06 0.07 0.58 -0.75 4.18 4.14 1xhfB1 ILE 112 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1xhfB1 ILE 112 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 1xhfB1 ILE 112 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 1xhfB1 ILE 112 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1xhfB1 ILE 112 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1xhfB1 ARG 113 H 0.06 0.55 -0.08 -0.55 8.46 8.45 1xhfB1 ARG 113 HA 0.05 0.01 0.43 -0.75 4.34 4.08 1xhfB1 ARG 113 HB2 0.06 0.11 0.12 -0.04 1.90 2.15 1xhfB1 ARG 113 HB3 0.05 -0.00 -0.03 -0.04 1.80 1.77 1xhfB1 ARG 113 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 1xhfB1 ARG 113 HG3 0.05 0.07 0.08 -0.04 1.67 1.83 1xhfB1 ARG 113 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.08 1xhfB1 ARG 113 HD3 0.05 0.01 -0.06 -0.04 3.22 3.19 1xhfB1 ALA 114 H 0.13 0.52 -0.22 -0.55 8.40 8.28 1xhfB1 ALA 114 HA 0.07 0.01 0.32 -0.75 4.34 3.99 1xhfB1 ALA 114 HB3 0.28 0.02 0.01 -0.04 1.41 1.68 1xhfB1 ARG 115 H 0.15 0.51 -0.20 -0.55 8.46 8.37 1xhfB1 ARG 115 HA 0.13 0.03 0.38 -0.75 4.34 4.12 1xhfB1 ARG 115 HB2 0.17 0.06 0.14 -0.04 1.90 2.22 1xhfB1 ARG 115 HB3 0.09 0.04 0.21 -0.04 1.80 2.10 1xhfB1 ARG 115 HG2 0.07 -0.03 -0.14 -0.04 1.67 1.53 1xhfB1 ARG 115 HG3 0.12 0.02 0.02 -0.04 1.67 1.80 1xhfB1 ARG 115 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1xhfB1 ARG 115 HD3 0.06 -0.02 0.00 -0.04 3.22 3.23 1xhfB1 ASN 116 H 0.06 0.68 -0.03 -0.55 8.53 8.69 1xhfB1 ASN 116 HA 0.03 0.01 0.47 -0.75 4.76 4.52 1xhfB1 ASN 116 HB2 0.03 0.05 0.09 -0.04 2.88 3.02 1xhfB1 ASN 116 HB3 0.02 -0.04 0.02 -0.04 2.79 2.76 1xhfB1 ASN 116 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 1xhfB1 ASN 116 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1xhfB1 LEU 117 H 0.03 0.59 -0.20 -0.55 8.37 8.24 1xhfB1 LEU 117 HA 0.01 0.01 0.47 -0.75 4.35 4.08 1xhfB1 LEU 117 HB2 0.02 0.03 0.10 -0.04 1.64 1.74 1xhfB1 LEU 117 HB3 0.00 0.09 0.16 -0.04 1.64 1.85 1xhfB1 LEU 117 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 1xhfB1 LEU 117 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 1xhfB1 LEU 117 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.75 1xhfB1 LEU 118 H -0.00 0.74 -0.03 -0.55 8.37 8.53 1xhfB1 LEU 118 HA -0.05 0.01 0.43 -0.75 4.35 3.99 1xhfB1 LEU 118 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1xhfB1 LEU 118 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 1xhfB1 LEU 118 HG -0.08 0.07 0.01 -0.04 1.64 1.60 1xhfB1 LEU 118 HD13 -0.29 -0.03 -0.17 -0.04 0.93 0.40 1xhfB1 LEU 118 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 1xhfB1 SER 119 H 0.01 0.56 -0.17 -0.55 8.46 8.31 1xhfB1 SER 119 HA -0.00 0.00 0.44 -0.75 4.49 4.18 1xhfB1 SER 119 HB2 0.01 0.11 0.14 -0.04 3.95 4.18 1xhfB1 SER 119 HB3 0.01 -0.09 0.02 -0.04 3.93 3.83 1xhfB1 ARG 120 H -0.00 0.38 -0.34 -0.55 8.46 7.94 1xhfB1 ARG 120 HA -0.00 0.02 0.59 -0.75 4.34 4.19 1xhfB1 ARG 120 HB2 -0.00 0.17 0.18 -0.04 1.90 2.21 1xhfB1 ARG 120 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.72 1xhfB1 ARG 120 HG2 0.00 -0.06 0.00 -0.04 1.67 1.58 1xhfB1 ARG 120 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 1xhfB1 ARG 120 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1xhfB1 ARG 120 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 1xhfB1 THR 121 H -0.02 0.30 -0.31 -0.55 8.28 7.70 1xhfB1 THR 121 HA -0.02 0.21 0.88 -0.75 4.39 4.70 1xhfB1 THR 121 HB -0.03 -0.05 0.12 -0.04 4.32 4.31 1xhfB1 THR 121 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14