============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 18 0.900 -8.757 -3.105 4.393 -99.200 -91.000 HIS 30 0.900 -8.923 5.381 -10.809 -99.200 -91.000 PHE 39 1.000 -15.067 4.447 2.687 -99.200 -91.000 TRP 47 1.040 -7.518 6.576 -1.713 -99.200 -91.000 TRP6 47 1.020 -6.443 7.830 -3.398 -99.200 -91.000 HIS 48 0.900 -14.481 2.648 -6.136 -99.200 -91.000 PHE 52 1.000 -5.081 2.556 -1.880 -99.200 -91.000 HIS 56 0.900 8.542 -0.746 -9.906 -99.200 -91.000 TYR 63 0.840 -6.026 -7.782 1.617 -99.200 -91.000 PHE 66 1.000 -1.385 3.759 1.582 -99.200 -91.000 TYR 74 0.840 6.643 4.988 -5.381 -99.200 -91.000 TYR 79 0.840 10.573 4.165 1.937 -99.200 -91.000 PHE 82 1.000 12.477 0.506 -6.735 -99.200 -91.000 PHE 83 1.000 11.879 6.386 -0.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2darA6 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.60 2darA6 GLY 1 HA3 0.00 -0.09 0.22 -0.51 4.01 3.64 2darA6 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.09 2darA6 SER 2 HA 0.00 0.00 0.32 -0.75 4.49 4.06 2darA6 SER 2 HB2 0.00 -0.05 -0.04 -0.04 3.95 3.83 2darA6 SER 2 HB3 0.00 0.15 -0.01 -0.04 3.93 4.04 2darA6 SER 3 H 0.00 -0.01 -0.29 -0.55 8.46 7.61 2darA6 SER 3 HA 0.00 0.18 0.83 -0.75 4.49 4.75 2darA6 SER 3 HB2 0.00 0.13 -0.10 -0.04 3.95 3.94 2darA6 SER 3 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 2darA6 GLY 4 H 0.01 0.10 0.04 -0.55 8.43 8.03 2darA6 GLY 4 HA2 0.00 -0.04 0.38 -0.51 4.01 3.85 2darA6 GLY 4 HA3 0.00 0.22 0.91 -0.51 4.01 4.63 2darA6 SER 5 H 0.00 0.22 0.21 -0.55 8.46 8.35 2darA6 SER 5 HA 0.00 0.16 0.62 -0.75 4.49 4.52 2darA6 SER 5 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2darA6 SER 5 HB3 0.00 0.15 -0.13 -0.04 3.93 3.92 2darA6 SER 6 H 0.00 0.26 0.13 -0.55 8.46 8.31 2darA6 SER 6 HA 0.00 0.13 0.83 -0.75 4.49 4.70 2darA6 SER 6 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2darA6 SER 6 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2darA6 GLY 7 H -0.00 0.20 0.01 -0.55 8.43 8.09 2darA6 GLY 7 HA2 -0.00 0.21 0.92 -0.51 4.01 4.63 2darA6 GLY 7 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 2darA6 ASP 8 H -0.00 0.16 -0.05 -0.55 8.40 7.96 2darA6 ASP 8 HA -0.00 0.00 0.40 -0.75 4.63 4.27 2darA6 ASP 8 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 2darA6 ASP 8 HB3 -0.00 0.01 0.12 -0.04 2.70 2.79 2darA6 GLN 9 H -0.01 0.18 0.29 -0.55 8.47 8.38 2darA6 GLN 9 HA -0.02 0.13 0.93 -0.75 4.36 4.65 2darA6 GLN 9 HB2 -0.02 0.16 -0.04 -0.04 2.15 2.20 2darA6 GLN 9 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2darA6 GLN 9 HG2 -0.05 -0.21 0.10 -0.04 2.40 2.20 2darA6 GLN 9 HG3 -0.04 -0.01 0.11 -0.04 2.39 2.42 2darA6 GLN 9 HE21 -0.04 -0.05 0.03 -0.04 6.97 6.87 2darA6 GLN 9 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.58 2darA6 ASP 10 H -0.02 0.19 0.12 -0.55 8.40 8.14 2darA6 ASP 10 HA -0.01 0.23 0.89 -0.75 4.63 4.99 2darA6 ASP 10 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.61 2darA6 ASP 10 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2darA6 THR 11 H -0.05 0.18 -0.09 -0.55 8.28 7.78 2darA6 THR 11 HA -0.10 0.15 0.83 -0.75 4.39 4.52 2darA6 THR 11 HB -0.10 0.08 0.02 -0.04 4.32 4.28 2darA6 THR 11 HG23 -0.19 -0.04 0.05 -0.04 1.22 1.00 2darA6 LEU 12 H -0.24 0.14 0.11 -0.55 8.37 7.83 2darA6 LEU 12 HA -0.10 0.13 0.40 -0.75 4.35 4.03 2darA6 LEU 12 HB2 -0.41 -0.07 0.10 -0.04 1.64 1.22 2darA6 LEU 12 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.45 2darA6 LEU 12 HG -0.08 0.00 0.01 -0.04 1.64 1.53 2darA6 LEU 12 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2darA6 LEU 12 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2darA6 VAL 13 H -0.31 -0.05 -0.17 -0.55 8.24 7.17 2darA6 VAL 13 HA -0.20 -0.03 0.18 -0.75 4.13 3.32 2darA6 VAL 13 HB -0.16 0.04 0.02 -0.04 2.12 1.99 2darA6 VAL 13 HG13 -0.15 -0.04 -0.06 -0.04 0.97 0.68 2darA6 VAL 13 HG23 -0.21 -0.04 0.02 -0.04 0.95 0.68 2darA6 GLN 14 H -0.35 0.50 0.41 -0.55 8.47 8.49 2darA6 GLN 14 HA -0.19 0.25 0.90 -0.75 4.36 4.57 2darA6 GLN 14 HB2 -0.39 -0.01 0.14 -0.04 2.15 1.86 2darA6 GLN 14 HB3 -0.15 -0.14 0.18 -0.04 2.02 1.87 2darA6 GLN 14 HG2 -0.06 0.41 0.06 -0.04 2.40 2.77 2darA6 GLN 14 HG3 0.08 -0.12 0.09 -0.04 2.39 2.40 2darA6 GLN 14 HE21 0.10 -0.10 0.07 -0.04 6.97 7.00 2darA6 GLN 14 HE22 0.04 0.01 0.06 -0.04 7.69 7.77 2darA6 ARG 15 H -0.19 0.19 0.14 -0.55 8.46 8.05 2darA6 ARG 15 HA -0.28 0.15 0.69 -0.75 4.34 4.15 2darA6 ARG 15 HB2 -0.07 -0.05 0.00 -0.04 1.90 1.74 2darA6 ARG 15 HB3 -0.02 0.08 -0.09 -0.04 1.80 1.72 2darA6 ARG 15 HG2 -0.12 0.10 0.01 -0.04 1.67 1.62 2darA6 ARG 15 HG3 -0.12 -0.04 -0.34 -0.04 1.67 1.13 2darA6 ARG 15 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.03 2darA6 ARG 15 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2darA6 ALA 16 H 0.09 0.27 0.06 -0.55 8.40 8.27 2darA6 ALA 16 HA 0.14 0.19 0.60 -0.75 4.34 4.52 2darA6 ALA 16 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.37 2darA6 GLU 17 H 0.07 0.38 0.32 -0.55 8.60 8.82 2darA6 GLU 17 HA 0.07 0.05 0.46 -0.75 4.29 4.11 2darA6 GLU 17 HB2 0.05 0.03 0.22 -0.04 2.09 2.34 2darA6 GLU 17 HB3 0.03 -0.06 0.19 -0.04 1.99 2.11 2darA6 GLU 17 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 2darA6 GLU 17 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2darA6 HIS 18 H 0.21 0.18 0.26 -0.55 8.41 8.51 2darA6 HIS 18 HA -0.07 0.03 0.42 -0.75 4.63 4.26 2darA6 HIS 18 HB2 -0.02 -0.03 0.20 -0.04 3.26 3.36 2darA6 HIS 18 HB3 -0.05 -0.01 -0.02 -0.04 3.20 3.08 2darA6 HIS 18 HD2 -0.00 0.15 0.13 -0.04 6.97 7.21 2darA6 HIS 18 HE1 -0.37 -0.11 -0.13 -0.04 7.75 7.09 2darA6 ILE 19 H -0.28 0.59 0.49 -0.55 8.25 8.50 2darA6 ILE 19 HA -0.20 0.14 0.79 -0.75 4.18 4.16 2darA6 ILE 19 HB -1.51 -0.09 0.22 -0.04 1.89 0.46 2darA6 ILE 19 HG12 -0.29 0.25 0.11 -0.04 1.49 1.52 2darA6 ILE 19 HG13 -0.40 -0.10 -0.02 -0.04 1.21 0.65 2darA6 ILE 19 HG23 -0.50 0.03 -0.03 -0.04 0.93 0.38 2darA6 ILE 19 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 2darA6 PRO 20 HA -0.05 0.01 0.41 -0.51 4.44 4.30 2darA6 PRO 20 HB2 -0.03 0.13 0.03 -0.04 2.28 2.38 2darA6 PRO 20 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2darA6 PRO 20 HG2 -0.05 0.06 -0.05 -0.04 2.03 1.95 2darA6 PRO 20 HG3 -0.03 0.03 0.06 -0.04 2.03 2.04 2darA6 PRO 20 HD2 -0.12 0.05 0.23 -0.04 3.68 3.80 2darA6 PRO 20 HD3 -0.06 0.28 0.25 -0.04 3.65 4.08 2darA6 ALA 21 H -0.01 0.06 0.13 -0.55 8.40 8.03 2darA6 ALA 21 HA 0.01 0.21 0.34 -0.75 4.34 4.15 2darA6 ALA 21 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2darA6 GLY 22 H 0.03 0.31 0.17 -0.55 8.43 8.39 2darA6 GLY 22 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2darA6 GLY 22 HA3 0.01 0.06 0.47 -0.51 4.01 4.05 2darA6 LYS 23 H 0.04 0.06 -0.03 -0.55 8.42 7.93 2darA6 LYS 23 HA 0.02 0.18 0.84 -0.75 4.32 4.60 2darA6 LYS 23 HB2 -0.03 0.16 -0.06 -0.04 1.87 1.90 2darA6 LYS 23 HB3 0.00 -0.05 -0.08 -0.04 1.79 1.63 2darA6 LYS 23 HG2 -0.01 0.13 -0.49 -0.04 1.46 1.04 2darA6 LYS 23 HG3 -0.04 -0.03 -0.13 -0.04 1.46 1.22 2darA6 LYS 23 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2darA6 LYS 23 HD3 0.00 0.02 0.10 -0.04 1.68 1.76 2darA6 LYS 23 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2darA6 LYS 23 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2darA6 ARG 24 H 0.13 0.25 0.17 -0.55 8.46 8.45 2darA6 ARG 24 HA 0.08 0.11 0.67 -0.75 4.34 4.44 2darA6 ARG 24 HB2 0.13 0.09 -0.20 -0.04 1.90 1.88 2darA6 ARG 24 HB3 0.41 -0.01 -0.03 -0.04 1.80 2.13 2darA6 ARG 24 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.50 2darA6 ARG 24 HG3 0.04 0.03 0.00 -0.04 1.67 1.71 2darA6 ARG 24 HD2 0.09 -0.02 -0.11 -0.04 3.22 3.14 2darA6 ARG 24 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.98 2darA6 THR 25 H 0.03 0.11 0.04 -0.55 8.28 7.92 2darA6 THR 25 HA 0.03 0.53 1.08 -0.75 4.39 5.27 2darA6 THR 25 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 2darA6 THR 25 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.16 2darA6 PRO 26 HA -0.19 0.10 0.35 -0.51 4.44 4.20 2darA6 PRO 26 HB2 -0.47 -0.04 0.03 -0.04 2.28 1.76 2darA6 PRO 26 HB3 -0.34 0.05 0.02 -0.04 2.02 1.71 2darA6 PRO 26 HG2 -1.09 -0.02 -0.18 -0.04 2.03 0.70 2darA6 PRO 26 HG3 -1.67 0.04 -0.11 -0.04 2.03 0.26 2darA6 PRO 26 HD2 -0.21 0.35 -0.05 -0.04 3.68 3.73 2darA6 PRO 26 HD3 -0.10 -0.02 -0.51 -0.04 3.65 2.97 2darA6 MET 27 H -0.28 0.17 0.07 -0.55 8.47 7.88 2darA6 MET 27 HA -0.20 0.18 0.66 -0.75 4.52 4.41 2darA6 MET 27 HB2 -0.18 -0.03 0.04 -0.04 2.15 1.94 2darA6 MET 27 HB3 -0.18 0.07 -0.16 -0.04 2.03 1.73 2darA6 MET 27 HG2 -0.11 0.02 -0.27 -0.04 2.63 2.22 2darA6 MET 27 HG3 -0.10 0.02 -0.09 -0.04 2.56 2.35 2darA6 MET 27 HE3 -0.05 -0.04 0.02 -0.04 2.10 1.99 2darA6 CYS 28 H -0.26 0.49 -0.04 -0.55 8.50 8.14 2darA6 CYS 28 HA -0.45 0.14 0.22 -0.75 4.58 3.74 2darA6 CYS 28 HB2 -0.64 0.28 0.10 -0.04 2.97 2.67 2darA6 CYS 28 HB3 -0.17 -0.33 0.18 -0.04 2.97 2.61 2darA6 ALA 29 H -0.62 0.41 0.44 -0.55 8.40 8.09 2darA6 ALA 29 HA -0.46 0.20 0.66 -0.75 4.34 3.98 2darA6 ALA 29 HB3 -1.83 0.07 0.15 -0.04 1.41 -0.24 2darA6 HIS 30 H -0.06 -0.21 -0.61 -0.55 8.41 6.98 2darA6 HIS 30 HA 0.05 0.31 0.86 -0.75 4.63 5.10 2darA6 HIS 30 HB2 0.27 0.09 -0.08 -0.04 3.26 3.50 2darA6 HIS 30 HB3 0.14 -0.20 0.08 -0.04 3.20 3.17 2darA6 HIS 30 HD2 0.13 0.04 -0.02 -0.04 6.97 7.08 2darA6 HIS 30 HE1 0.05 0.02 -0.07 -0.04 7.75 7.72 2darA6 CYS 31 H 0.16 -0.09 0.10 -0.55 8.50 8.12 2darA6 CYS 31 HA 0.04 0.29 0.76 -0.75 4.58 4.91 2darA6 CYS 31 HB2 0.12 0.09 0.08 -0.04 2.97 3.22 2darA6 CYS 31 HB3 0.30 0.03 0.04 -0.04 2.97 3.31 2darA6 ASN 32 H -0.06 -0.11 -0.13 -0.55 8.53 7.68 2darA6 ASN 32 HA -0.13 0.28 0.25 -0.75 4.76 4.41 2darA6 ASN 32 HB2 -0.05 0.15 -0.44 -0.04 2.88 2.50 2darA6 ASN 32 HB3 -0.06 -0.03 0.21 -0.04 2.79 2.87 2darA6 ASN 32 HD21 -0.09 -0.07 -0.47 -0.04 7.03 6.35 2darA6 ASN 32 HD22 -0.11 0.01 -0.16 -0.04 7.74 7.45 2darA6 GLN 33 H -0.04 -0.12 -0.23 -0.55 8.47 7.54 2darA6 GLN 33 HA -0.02 0.23 0.92 -0.75 4.36 4.73 2darA6 GLN 33 HB2 0.13 -0.13 0.00 -0.04 2.15 2.12 2darA6 GLN 33 HB3 0.05 0.08 0.01 -0.04 2.02 2.12 2darA6 GLN 33 HG2 0.03 0.23 -0.39 -0.04 2.40 2.22 2darA6 GLN 33 HG3 0.07 -0.05 -0.06 -0.04 2.39 2.30 2darA6 GLN 33 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 2darA6 GLN 33 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2darA6 VAL 34 H -0.02 0.13 0.13 -0.55 8.24 7.93 2darA6 VAL 34 HA -0.08 0.34 0.46 -0.75 4.13 4.09 2darA6 VAL 34 HB -0.04 0.01 0.11 -0.04 2.12 2.16 2darA6 VAL 34 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 2darA6 VAL 34 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.80 2darA6 ILE 35 H -0.09 0.53 0.08 -0.55 8.25 8.23 2darA6 ILE 35 HA 0.15 0.05 0.83 -0.75 4.18 4.45 2darA6 ILE 35 HB -0.07 0.05 -0.01 -0.04 1.89 1.83 2darA6 ILE 35 HG12 -0.27 -0.06 -0.15 -0.04 1.49 0.96 2darA6 ILE 35 HG13 -0.24 0.06 -0.20 -0.04 1.21 0.79 2darA6 ILE 35 HG23 0.25 -0.01 -0.23 -0.04 0.93 0.91 2darA6 ILE 35 HD13 -0.42 -0.01 -0.33 -0.04 0.88 0.08 2darA6 ARG 36 H 0.10 0.04 0.13 -0.55 8.46 8.18 2darA6 ARG 36 HA 0.06 0.18 0.81 -0.75 4.34 4.64 2darA6 ARG 36 HB2 0.05 -0.08 0.14 -0.04 1.90 1.97 2darA6 ARG 36 HB3 0.04 0.00 0.02 -0.04 1.80 1.82 2darA6 ARG 36 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 2darA6 ARG 36 HG3 0.04 0.03 -0.09 -0.04 1.67 1.61 2darA6 ARG 36 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2darA6 ARG 36 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2darA6 GLY 37 H 0.08 -0.05 0.10 -0.55 8.43 8.01 2darA6 GLY 37 HA2 0.05 0.04 0.51 -0.51 4.01 4.09 2darA6 GLY 37 HA3 0.06 0.03 0.39 -0.51 4.01 3.98 2darA6 PRO 38 HA -0.09 0.30 0.31 -0.51 4.44 4.44 2darA6 PRO 38 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.24 2darA6 PRO 38 HB3 -0.02 -0.13 0.14 -0.04 2.02 1.97 2darA6 PRO 38 HG2 0.04 -0.00 0.12 -0.04 2.03 2.14 2darA6 PRO 38 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2darA6 PRO 38 HD2 0.04 0.04 0.23 -0.04 3.68 3.94 2darA6 PRO 38 HD3 0.02 0.07 0.21 -0.04 3.65 3.91 2darA6 PHE 39 H -0.46 0.38 0.28 -0.55 8.34 8.00 2darA6 PHE 39 HA -0.01 0.12 0.92 -0.75 4.62 4.91 2darA6 PHE 39 HB2 -0.07 0.01 0.13 -0.04 3.15 3.18 2darA6 PHE 39 HB3 -0.01 0.03 -0.17 -0.04 3.06 2.86 2darA6 PHE 39 HD2 -0.04 0.07 -0.34 -0.04 7.28 6.93 2darA6 PHE 39 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 2darA6 PHE 39 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.14 2darA6 LEU 40 H 0.21 0.43 0.24 -0.55 8.37 8.71 2darA6 LEU 40 HA -0.07 0.28 0.89 -0.75 4.35 4.69 2darA6 LEU 40 HB2 -0.30 -0.09 -0.06 -0.04 1.64 1.14 2darA6 LEU 40 HB3 -0.22 0.08 -0.13 -0.04 1.64 1.33 2darA6 LEU 40 HG -0.08 -0.04 -0.19 -0.04 1.64 1.29 2darA6 LEU 40 HD13 -0.17 -0.01 -0.19 -0.04 0.93 0.53 2darA6 LEU 40 HD23 -0.47 0.05 -0.23 -0.04 0.89 0.19 2darA6 VAL 41 H 0.09 0.41 0.11 -0.55 8.24 8.30 2darA6 VAL 41 HA 0.18 0.34 1.09 -0.75 4.13 4.99 2darA6 VAL 41 HB 0.32 0.00 -0.02 -0.04 2.12 2.38 2darA6 VAL 41 HG13 0.10 0.00 0.18 -0.04 0.97 1.21 2darA6 VAL 41 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 2darA6 ALA 42 H 0.30 0.84 0.36 -0.55 8.40 9.35 2darA6 ALA 42 HA 0.20 0.11 0.65 -0.75 4.34 4.55 2darA6 ALA 42 HB3 0.29 0.02 -0.17 -0.04 1.41 1.51 2darA6 LEU 43 H 0.21 0.19 0.12 -0.55 8.37 8.35 2darA6 LEU 43 HA 0.15 0.05 0.31 -0.75 4.35 4.11 2darA6 LEU 43 HB2 0.36 0.11 -0.40 -0.04 1.64 1.66 2darA6 LEU 43 HB3 0.22 0.05 0.17 -0.04 1.64 2.04 2darA6 LEU 43 HG 0.12 -0.00 -0.07 -0.04 1.64 1.65 2darA6 LEU 43 HD13 0.13 0.01 0.05 -0.04 0.93 1.07 2darA6 LEU 43 HD23 0.16 -0.04 -0.16 -0.04 0.89 0.81 2darA6 GLY 44 H 0.13 -0.04 -0.54 -0.55 8.43 7.43 2darA6 GLY 44 HA2 0.04 -0.01 0.21 -0.51 4.01 3.75 2darA6 GLY 44 HA3 0.04 0.09 0.45 -0.51 4.01 4.08 2darA6 LYS 45 H 0.10 0.25 -0.10 -0.55 8.42 8.11 2darA6 LYS 45 HA -0.19 0.10 0.55 -0.75 4.32 4.02 2darA6 LYS 45 HB2 -0.09 0.06 -0.19 -0.04 1.87 1.60 2darA6 LYS 45 HB3 -0.75 -0.03 0.07 -0.04 1.79 1.03 2darA6 LYS 45 HG2 -0.24 -0.03 0.18 -0.04 1.46 1.32 2darA6 LYS 45 HG3 -0.10 0.18 -0.21 -0.04 1.46 1.29 2darA6 LYS 45 HD2 -0.33 -0.03 -0.02 -0.04 1.69 1.27 2darA6 LYS 45 HD3 -0.37 -0.02 0.04 -0.04 1.68 1.29 2darA6 LYS 45 HE2 -0.10 0.02 0.02 -0.04 2.99 2.89 2darA6 LYS 45 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 2darA6 SER 46 H -0.54 0.25 0.19 -0.55 8.46 7.81 2darA6 SER 46 HA -0.16 0.37 1.10 -0.75 4.49 5.04 2darA6 SER 46 HB2 -0.76 0.04 -0.07 -0.04 3.95 3.11 2darA6 SER 46 HB3 -0.53 -0.02 -0.09 -0.04 3.93 3.25 2darA6 TRP 47 H 0.03 0.64 0.36 -0.55 7.97 8.45 2darA6 TRP 47 HA -0.21 -0.09 0.93 -0.75 4.62 4.50 2darA6 TRP 47 HB2 -0.71 0.05 -0.07 -0.04 3.23 2.46 2darA6 TRP 47 HB3 -0.15 -0.07 0.08 -0.04 3.23 3.05 2darA6 TRP 47 HD1 -0.39 0.23 -0.12 -0.04 7.22 6.91 2darA6 TRP 47 HE1 -0.13 0.24 -0.20 -0.04 10.20 10.07 2darA6 TRP 47 HE3 0.07 -0.11 -0.13 -0.04 7.59 7.39 2darA6 TRP 47 HZ2 -0.04 0.04 -0.14 -0.04 7.44 7.26 2darA6 TRP 47 HZ3 0.05 0.11 -0.07 -0.04 7.13 7.17 2darA6 TRP 47 HH2 -0.01 0.02 -0.06 -0.04 7.19 7.10 2darA6 HIS 48 H 0.19 0.09 0.19 -0.55 8.41 8.34 2darA6 HIS 48 HA 0.07 0.33 0.80 -0.75 4.63 5.08 2darA6 HIS 48 HB2 0.04 -0.04 0.22 -0.04 3.26 3.45 2darA6 HIS 48 HB3 0.03 -0.12 0.09 -0.04 3.20 3.15 2darA6 HIS 48 HD2 0.05 0.13 0.02 -0.04 6.97 7.13 2darA6 HIS 48 HE1 0.01 0.06 -0.04 -0.04 7.75 7.73 2darA6 PRO 49 HA 0.08 0.09 0.34 -0.51 4.44 4.45 2darA6 PRO 49 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 2darA6 PRO 49 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 2darA6 PRO 49 HG2 0.07 -0.02 0.01 -0.04 2.03 2.05 2darA6 PRO 49 HG3 0.07 0.35 0.09 -0.04 2.03 2.51 2darA6 PRO 49 HD2 0.25 0.03 0.27 -0.04 3.68 4.19 2darA6 PRO 49 HD3 0.17 0.22 0.37 -0.04 3.65 4.37 2darA6 GLU 50 H 0.11 -0.15 -0.79 -0.55 8.60 7.22 2darA6 GLU 50 HA 0.03 0.25 0.82 -0.75 4.29 4.65 2darA6 GLU 50 HB2 -0.05 -0.09 0.00 -0.04 2.09 1.92 2darA6 GLU 50 HB3 -0.02 0.05 -0.04 -0.04 1.99 1.95 2darA6 GLU 50 HG2 0.01 -0.00 -0.23 -0.04 2.34 2.08 2darA6 GLU 50 HG3 -0.04 0.00 -0.04 -0.04 2.34 2.22 2darA6 GLU 51 H 0.10 -0.08 -0.06 -0.55 8.60 8.01 2darA6 GLU 51 HA -0.04 0.26 0.75 -0.75 4.29 4.51 2darA6 GLU 51 HB2 -0.01 -0.14 0.13 -0.04 2.09 2.02 2darA6 GLU 51 HB3 -0.32 0.06 -0.01 -0.04 1.99 1.68 2darA6 GLU 51 HG2 -0.18 0.10 -0.04 -0.04 2.34 2.18 2darA6 GLU 51 HG3 -0.05 -0.06 -0.17 -0.04 2.34 2.02 2darA6 PHE 52 H 0.22 0.43 0.13 -0.55 8.34 8.57 2darA6 PHE 52 HA -0.12 0.00 0.29 -0.75 4.62 4.04 2darA6 PHE 52 HB2 0.02 0.10 -0.00 -0.04 3.15 3.23 2darA6 PHE 52 HB3 -0.06 -0.08 -0.01 -0.04 3.06 2.87 2darA6 PHE 52 HD2 -0.27 -0.04 -0.22 -0.04 7.28 6.70 2darA6 PHE 52 HE2 -0.87 0.10 -0.13 -0.04 7.38 6.44 2darA6 PHE 52 HZ -1.61 -0.06 -0.20 -0.04 7.32 5.41 2darA6 ASN 53 H -0.21 0.19 0.29 -0.55 8.53 8.25 2darA6 ASN 53 HA -0.21 0.09 0.62 -0.75 4.76 4.51 2darA6 ASN 53 HB2 -0.08 -0.15 -0.31 -0.04 2.88 2.29 2darA6 ASN 53 HB3 -0.06 -0.01 -0.41 -0.04 2.79 2.27 2darA6 ASN 53 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.81 2darA6 ASN 53 HD22 -0.03 -0.11 0.01 -0.04 7.74 7.57 2darA6 CYS 54 H -0.12 0.32 0.10 -0.55 8.50 8.25 2darA6 CYS 54 HA -0.22 0.22 0.49 -0.75 4.58 4.31 2darA6 CYS 54 HB2 -0.03 0.19 0.19 -0.04 2.97 3.28 2darA6 CYS 54 HB3 -0.00 -0.28 0.10 -0.04 2.97 2.74 2darA6 ALA 55 H -0.13 0.13 0.32 -0.55 8.40 8.17 2darA6 ALA 55 HA -0.08 0.30 0.84 -0.75 4.34 4.65 2darA6 ALA 55 HB3 -0.23 0.04 0.08 -0.04 1.41 1.25 2darA6 HIS 56 H 0.16 -0.16 0.17 -0.55 8.41 8.03 2darA6 HIS 56 HA 0.06 0.33 0.84 -0.75 4.63 5.10 2darA6 HIS 56 HB2 0.12 0.08 0.04 -0.04 3.26 3.46 2darA6 HIS 56 HB3 0.18 -0.20 0.20 -0.04 3.20 3.34 2darA6 HIS 56 HD2 0.24 -0.10 -0.07 -0.04 6.97 7.00 2darA6 HIS 56 HE1 0.14 0.04 -0.03 -0.04 7.75 7.86 2darA6 CYS 57 H 0.17 -0.06 0.14 -0.55 8.50 8.20 2darA6 CYS 57 HA -0.12 0.25 0.51 -0.75 4.58 4.46 2darA6 CYS 57 HB2 0.05 0.11 0.09 -0.04 2.97 3.17 2darA6 CYS 57 HB3 0.17 -0.01 0.09 -0.04 2.97 3.18 2darA6 LYS 58 H -0.01 -0.15 -0.67 -0.55 8.42 7.03 2darA6 LYS 58 HA -0.05 0.27 0.07 -0.75 4.32 3.86 2darA6 LYS 58 HB2 -0.03 0.11 -0.19 -0.04 1.87 1.72 2darA6 LYS 58 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 2darA6 LYS 58 HG2 -0.04 -0.09 -0.58 -0.04 1.46 0.72 2darA6 LYS 58 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 2darA6 LYS 58 HD2 -0.04 0.19 -0.04 -0.04 1.69 1.77 2darA6 LYS 58 HD3 -0.02 0.08 -0.04 -0.04 1.68 1.66 2darA6 LYS 58 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2darA6 LYS 58 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2darA6 ASN 59 H -0.02 -0.15 -0.22 -0.55 8.53 7.60 2darA6 ASN 59 HA -0.00 0.29 0.93 -0.75 4.76 5.23 2darA6 ASN 59 HB2 0.02 -0.16 -0.03 -0.04 2.88 2.68 2darA6 ASN 59 HB3 0.03 0.04 0.04 -0.04 2.79 2.85 2darA6 ASN 59 HD21 0.04 -0.13 -0.03 -0.04 7.03 6.87 2darA6 ASN 59 HD22 0.02 0.06 -0.01 -0.04 7.74 7.78 2darA6 THR 60 H 0.03 0.16 0.13 -0.55 8.28 8.05 2darA6 THR 60 HA -0.01 0.27 0.39 -0.75 4.39 4.29 2darA6 THR 60 HB 0.07 0.11 0.14 -0.04 4.32 4.60 2darA6 THR 60 HG23 0.15 -0.04 0.08 -0.04 1.22 1.38 2darA6 MET 61 H -0.10 0.58 0.12 -0.55 8.47 8.52 2darA6 MET 61 HA 0.02 0.11 0.78 -0.75 4.52 4.68 2darA6 MET 61 HB2 -0.82 0.02 -0.22 -0.04 2.15 1.09 2darA6 MET 61 HB3 -0.14 0.04 -0.05 -0.04 2.03 1.84 2darA6 MET 61 HG2 -0.07 -0.01 -0.15 -0.04 2.63 2.37 2darA6 MET 61 HG3 -0.25 0.05 -0.24 -0.04 2.56 2.07 2darA6 MET 61 HE3 -0.82 0.03 -0.29 -0.04 2.10 0.97 2darA6 ALA 62 H 0.05 0.03 -0.28 -0.55 8.40 7.65 2darA6 ALA 62 HA 0.16 0.16 0.64 -0.75 4.34 4.54 2darA6 ALA 62 HB3 -0.19 0.01 0.03 -0.04 1.41 1.22 2darA6 TYR 63 H -0.10 -0.01 0.05 -0.55 8.29 7.67 2darA6 TYR 63 HA 0.12 0.14 0.50 -0.75 4.56 4.57 2darA6 TYR 63 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 2darA6 TYR 63 HB3 0.02 0.04 0.05 -0.04 2.98 3.04 2darA6 TYR 63 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 2darA6 TYR 63 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 2darA6 ILE 64 H 0.21 -0.06 -0.12 -0.55 8.25 7.73 2darA6 ILE 64 HA 0.07 0.11 0.48 -0.75 4.18 4.09 2darA6 ILE 64 HB 0.06 -0.20 0.16 -0.04 1.89 1.87 2darA6 ILE 64 HG12 0.12 -0.03 0.07 -0.04 1.49 1.60 2darA6 ILE 64 HG13 0.09 0.16 -0.20 -0.04 1.21 1.21 2darA6 ILE 64 HG23 0.09 0.01 0.02 -0.04 0.93 1.01 2darA6 ILE 64 HD13 0.06 -0.05 0.02 -0.04 0.88 0.88 2darA6 GLY 65 H -0.00 -0.07 0.14 -0.55 8.43 7.95 2darA6 GLY 65 HA2 -0.27 0.37 0.70 -0.51 4.01 4.30 2darA6 GLY 65 HA3 -0.17 0.00 0.40 -0.51 4.01 3.73 2darA6 PHE 66 H -0.47 0.31 0.23 -0.55 8.34 7.86 2darA6 PHE 66 HA -0.04 0.06 0.18 -0.75 4.62 4.07 2darA6 PHE 66 HB2 -0.16 -0.10 -0.27 -0.04 3.15 2.58 2darA6 PHE 66 HB3 -0.16 0.20 -0.27 -0.04 3.06 2.79 2darA6 PHE 66 HD2 -0.06 0.10 -0.43 -0.04 7.28 6.85 2darA6 PHE 66 HE2 0.16 0.03 -0.13 -0.04 7.38 7.40 2darA6 PHE 66 HZ 0.06 -0.03 -0.22 -0.04 7.32 7.09 2darA6 VAL 67 H 0.15 0.39 0.19 -0.55 8.24 8.42 2darA6 VAL 67 HA 0.04 0.22 0.90 -0.75 4.13 4.53 2darA6 VAL 67 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2darA6 VAL 67 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 2darA6 VAL 67 HG23 -0.37 -0.06 -0.23 -0.04 0.95 0.25 2darA6 GLU 68 H 0.09 0.21 0.09 -0.55 8.60 8.45 2darA6 GLU 68 HA 0.01 0.25 0.67 -0.75 4.29 4.47 2darA6 GLU 68 HB2 0.06 0.00 -0.02 -0.04 2.09 2.09 2darA6 GLU 68 HB3 0.08 0.02 0.17 -0.04 1.99 2.23 2darA6 GLU 68 HG2 0.06 -0.04 -0.26 -0.04 2.34 2.06 2darA6 GLU 68 HG3 0.03 -0.04 -0.12 -0.04 2.34 2.17 2darA6 GLU 69 H 0.09 0.79 0.31 -0.55 8.60 9.24 2darA6 GLU 69 HA 0.13 0.11 0.83 -0.75 4.29 4.61 2darA6 GLU 69 HB2 0.21 -0.02 -0.26 -0.04 2.09 1.98 2darA6 GLU 69 HB3 0.40 0.02 0.04 -0.04 1.99 2.41 2darA6 GLU 69 HG2 0.44 -0.00 -0.06 -0.04 2.34 2.68 2darA6 GLU 69 HG3 0.21 0.02 -0.13 -0.04 2.34 2.40 2darA6 LYS 70 H 0.10 0.18 0.10 -0.55 8.42 8.25 2darA6 LYS 70 HA 0.06 0.04 0.32 -0.75 4.32 3.99 2darA6 LYS 70 HB2 0.12 0.17 -0.12 -0.04 1.87 2.00 2darA6 LYS 70 HB3 0.07 0.04 0.18 -0.04 1.79 2.03 2darA6 LYS 70 HG2 0.09 -0.08 -0.04 -0.04 1.46 1.39 2darA6 LYS 70 HG3 0.08 0.03 -0.08 -0.04 1.46 1.45 2darA6 LYS 70 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2darA6 LYS 70 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 2darA6 LYS 70 HE2 0.05 -0.00 0.05 -0.04 2.99 3.04 2darA6 LYS 70 HE3 0.06 -0.02 0.04 -0.04 2.99 3.02 2darA6 GLY 71 H 0.05 0.01 -0.22 -0.55 8.43 7.72 2darA6 GLY 71 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 2darA6 GLY 71 HA3 0.03 0.10 0.38 -0.51 4.01 4.01 2darA6 ALA 72 H -0.02 -0.03 -0.27 -0.55 8.40 7.54 2darA6 ALA 72 HA -0.21 0.11 0.62 -0.75 4.34 4.11 2darA6 ALA 72 HB3 -0.23 0.07 -0.08 -0.04 1.41 1.12 2darA6 LEU 73 H -0.39 0.23 0.08 -0.55 8.37 7.74 2darA6 LEU 73 HA -0.19 0.36 0.76 -0.75 4.35 4.53 2darA6 LEU 73 HB2 -0.49 0.08 0.08 -0.04 1.64 1.27 2darA6 LEU 73 HB3 -0.44 -0.03 -0.17 -0.04 1.64 0.96 2darA6 LEU 73 HG -0.38 -0.01 -0.23 -0.04 1.64 0.98 2darA6 LEU 73 HD13 -0.99 0.02 -0.18 -0.04 0.93 -0.26 2darA6 LEU 73 HD23 -0.21 -0.00 -0.36 -0.04 0.89 0.28 2darA6 TYR 74 H 0.04 0.68 0.33 -0.55 8.29 8.79 2darA6 TYR 74 HA 0.04 0.02 1.06 -0.75 4.56 4.92 2darA6 TYR 74 HB2 0.11 0.03 0.16 -0.04 3.06 3.32 2darA6 TYR 74 HB3 0.13 -0.06 0.05 -0.04 2.98 3.05 2darA6 TYR 74 HD2 0.06 -0.04 0.01 -0.04 7.15 7.14 2darA6 TYR 74 HE2 0.01 0.10 -0.06 -0.04 6.85 6.86 2darA6 CYS 75 H 0.14 0.09 0.21 -0.55 8.50 8.39 2darA6 CYS 75 HA 0.10 0.35 0.34 -0.75 4.58 4.61 2darA6 CYS 75 HB2 0.07 0.02 0.11 -0.04 2.97 3.13 2darA6 CYS 75 HB3 0.06 0.17 0.14 -0.04 2.97 3.30 2darA6 GLU 76 H 0.03 0.23 -0.01 -0.55 8.60 8.31 2darA6 GLU 76 HA 0.02 0.05 0.31 -0.75 4.29 3.92 2darA6 GLU 76 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 2darA6 GLU 76 HB3 -0.03 0.03 0.11 -0.04 1.99 2.06 2darA6 GLU 76 HG2 0.02 -0.11 0.10 -0.04 2.34 2.32 2darA6 GLU 76 HG3 0.04 0.05 -0.09 -0.04 2.34 2.30 2darA6 LEU 77 H 0.08 0.01 -0.44 -0.55 8.37 7.47 2darA6 LEU 77 HA 0.07 0.15 0.32 -0.75 4.35 4.14 2darA6 LEU 77 HB2 0.10 -0.14 0.05 -0.04 1.64 1.61 2darA6 LEU 77 HB3 0.08 0.10 -0.05 -0.04 1.64 1.72 2darA6 LEU 77 HG 0.05 -0.09 0.01 -0.04 1.64 1.57 2darA6 LEU 77 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2darA6 LEU 77 HD23 0.04 0.04 -0.02 -0.04 0.89 0.90 2darA6 CYS 78 H 0.18 0.02 -0.13 -0.55 8.50 8.01 2darA6 CYS 78 HA 0.26 0.12 0.38 -0.75 4.58 4.58 2darA6 CYS 78 HB2 0.30 -0.04 0.15 -0.04 2.97 3.34 2darA6 CYS 78 HB3 0.31 0.06 0.02 -0.04 2.97 3.32 2darA6 TYR 79 H 0.30 0.46 -0.18 -0.55 8.29 8.32 2darA6 TYR 79 HA 0.25 -0.02 0.37 -0.75 4.56 4.40 2darA6 TYR 79 HB2 -0.05 0.01 0.01 -0.04 3.06 2.98 2darA6 TYR 79 HB3 -0.01 0.01 0.03 -0.04 2.98 2.97 2darA6 TYR 79 HD2 -0.44 0.07 -0.24 -0.04 7.15 6.50 2darA6 TYR 79 HE2 -0.61 0.06 -0.05 -0.04 6.85 6.21 2darA6 GLU 80 H 0.30 0.56 -0.08 -0.55 8.60 8.82 2darA6 GLU 80 HA 0.26 -0.08 0.34 -0.75 4.29 4.05 2darA6 GLU 80 HB2 0.13 -0.14 0.14 -0.04 2.09 2.18 2darA6 GLU 80 HB3 0.10 0.12 0.11 -0.04 1.99 2.28 2darA6 GLU 80 HG2 0.05 -0.08 -0.00 -0.04 2.34 2.27 2darA6 GLU 80 HG3 0.05 0.08 -0.07 -0.04 2.34 2.36 2darA6 LYS 81 H 0.11 0.08 -1.18 -0.55 8.42 6.88 2darA6 LYS 81 HA -0.07 0.11 0.67 -0.75 4.32 4.27 2darA6 LYS 81 HB2 -0.05 0.11 0.28 -0.04 1.87 2.17 2darA6 LYS 81 HB3 -0.42 -0.08 -0.01 -0.04 1.79 1.24 2darA6 LYS 81 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.30 2darA6 LYS 81 HG3 -0.02 0.07 -0.03 -0.04 1.46 1.43 2darA6 LYS 81 HD2 -0.01 -0.10 -0.12 -0.04 1.69 1.42 2darA6 LYS 81 HD3 -0.18 -0.02 -0.04 -0.04 1.68 1.41 2darA6 LYS 81 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2darA6 LYS 81 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2darA6 PHE 82 H 0.09 0.59 0.20 -0.55 8.34 8.67 2darA6 PHE 82 HA -0.12 0.05 0.40 -0.75 4.62 4.19 2darA6 PHE 82 HB2 -0.12 -0.12 0.12 -0.04 3.15 3.00 2darA6 PHE 82 HB3 -0.25 0.00 -0.02 -0.04 3.06 2.75 2darA6 PHE 82 HD2 -0.14 0.07 -0.00 -0.04 7.28 7.17 2darA6 PHE 82 HE2 -0.22 -0.05 -0.01 -0.04 7.38 7.06 2darA6 PHE 82 HZ -0.51 -0.00 -0.03 -0.04 7.32 6.75 2darA6 PHE 83 H 0.15 0.10 0.10 -0.55 8.34 8.13 2darA6 PHE 83 HA -0.25 0.01 0.37 -0.75 4.62 3.99 2darA6 PHE 83 HB2 -1.47 0.07 0.09 -0.04 3.15 1.79 2darA6 PHE 83 HB3 -0.89 0.00 -0.04 -0.04 3.06 2.09 2darA6 PHE 83 HD2 -0.35 0.00 0.02 -0.04 7.28 6.91 2darA6 PHE 83 HE2 -0.14 -0.00 -0.03 -0.04 7.38 7.17 2darA6 PHE 83 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 2darA6 ALA 84 H -0.01 0.17 -0.19 -0.55 8.40 7.83 2darA6 ALA 84 HA 0.05 0.02 0.42 -0.75 4.34 4.08 2darA6 ALA 84 HB3 0.12 -0.02 0.13 -0.04 1.41 1.59 2darA6 SER 85 H -0.02 0.39 0.26 -0.55 8.46 8.55 2darA6 SER 85 HA -0.05 0.13 0.55 -0.75 4.49 4.37 2darA6 SER 85 HB2 -0.04 -0.03 0.20 -0.04 3.95 4.03 2darA6 SER 85 HB3 -0.05 -0.15 0.05 -0.04 3.93 3.74 2darA6 GLY 86 H -0.03 0.15 0.21 -0.55 8.43 8.21 2darA6 GLY 86 HA2 -0.01 0.11 0.47 -0.51 4.01 4.07 2darA6 GLY 86 HA3 -0.02 0.01 0.46 -0.51 4.01 3.95 2darA6 PRO 87 HA -0.01 0.11 0.36 -0.51 4.44 4.39 2darA6 PRO 87 HB2 -0.02 0.01 0.07 -0.04 2.28 2.31 2darA6 PRO 87 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2darA6 PRO 87 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 2darA6 PRO 87 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 2darA6 PRO 87 HD2 -0.02 0.08 0.23 -0.04 3.68 3.92 2darA6 PRO 87 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 2darA6 SER 88 H -0.03 -0.03 -1.04 -0.55 8.46 6.82 2darA6 SER 88 HA -0.03 -0.01 0.33 -0.75 4.49 4.02 2darA6 SER 88 HB2 -0.05 -0.06 -0.01 -0.04 3.95 3.79 2darA6 SER 88 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.85 2darA6 SER 89 H -0.02 0.15 0.12 -0.55 8.46 8.16 2darA6 SER 89 HA -0.02 0.17 0.92 -0.75 4.49 4.80 2darA6 SER 89 HB2 -0.01 -0.02 0.21 -0.04 3.95 4.08 2darA6 SER 89 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 2darA6 GLY 90 H -0.02 0.21 -0.09 -0.55 8.43 7.98 2darA6 GLY 90 HA2 -0.02 0.05 0.16 -0.51 4.01 3.69 2darA6 GLY 90 HA3 -0.02 0.23 0.67 -0.51 4.01 4.37