============================================================================= 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 -9.063 -3.334 4.592 -99.200 -91.000 HIS 30 0.900 -9.033 5.578 -11.374 -99.200 -91.000 PHE 39 1.000 -15.369 4.392 2.757 -99.200 -91.000 TRP 47 1.040 -7.770 6.785 -1.818 -99.200 -91.000 TRP6 47 1.020 -6.745 7.954 -3.593 -99.200 -91.000 HIS 48 0.900 -14.679 2.370 -5.920 -99.200 -91.000 PHE 52 1.000 -4.835 2.629 -1.858 -99.200 -91.000 HIS 56 0.900 7.872 -1.045 -10.206 -99.200 -91.000 TYR 63 0.840 -6.250 -7.243 3.415 -99.200 -91.000 PHE 66 1.000 -0.708 4.419 1.770 -99.200 -91.000 TYR 74 0.840 6.457 4.901 -5.597 -99.200 -91.000 TYR 79 0.840 10.628 3.804 2.212 -99.200 -91.000 PHE 82 1.000 12.640 0.692 -6.344 -99.200 -91.000 PHE 83 1.000 12.210 6.379 -0.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2darA4 GLY 1 HA2 0.00 -0.10 0.22 -0.51 4.01 3.62 2darA4 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2darA4 SER 2 H 0.00 0.11 0.13 -0.55 8.46 8.14 2darA4 SER 2 HA -0.00 0.22 0.97 -0.75 4.49 4.92 2darA4 SER 2 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 2darA4 SER 2 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2darA4 SER 3 H -0.00 0.22 0.18 -0.55 8.46 8.32 2darA4 SER 3 HA -0.00 0.15 0.92 -0.75 4.49 4.81 2darA4 SER 3 HB2 -0.00 0.02 -0.09 -0.04 3.95 3.83 2darA4 SER 3 HB3 -0.00 0.11 -0.05 -0.04 3.93 3.95 2darA4 GLY 4 H -0.00 0.08 0.07 -0.55 8.43 8.03 2darA4 GLY 4 HA2 -0.00 0.18 0.58 -0.51 4.01 4.25 2darA4 GLY 4 HA3 -0.00 -0.07 0.42 -0.51 4.01 3.84 2darA4 SER 5 H -0.00 0.09 0.13 -0.55 8.46 8.13 2darA4 SER 5 HA -0.01 -0.03 0.30 -0.75 4.49 4.01 2darA4 SER 5 HB2 -0.00 0.14 -0.28 -0.04 3.95 3.77 2darA4 SER 5 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 2darA4 SER 6 H -0.01 -0.10 -0.26 -0.55 8.46 7.55 2darA4 SER 6 HA -0.01 0.22 0.59 -0.75 4.49 4.55 2darA4 SER 6 HB2 -0.01 -0.17 0.08 -0.04 3.95 3.81 2darA4 SER 6 HB3 -0.01 0.09 -0.00 -0.04 3.93 3.97 2darA4 GLY 7 H -0.01 -0.06 -0.03 -0.55 8.43 7.78 2darA4 GLY 7 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 2darA4 GLY 7 HA3 -0.01 0.29 0.78 -0.51 4.01 4.55 2darA4 ASP 8 H -0.01 0.13 0.04 -0.55 8.40 8.01 2darA4 ASP 8 HA -0.02 0.25 0.91 -0.75 4.63 5.02 2darA4 ASP 8 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.62 2darA4 ASP 8 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 2darA4 GLN 9 H -0.03 0.29 -0.01 -0.55 8.47 8.18 2darA4 GLN 9 HA -0.03 0.06 0.66 -0.75 4.36 4.31 2darA4 GLN 9 HB2 -0.05 0.14 0.12 -0.04 2.15 2.31 2darA4 GLN 9 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.90 2darA4 GLN 9 HG2 -0.04 0.02 -0.11 -0.04 2.40 2.23 2darA4 GLN 9 HG3 -0.05 0.06 -0.03 -0.04 2.39 2.33 2darA4 GLN 9 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 2darA4 GLN 9 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2darA4 ASP 10 H -0.02 0.15 0.14 -0.55 8.40 8.11 2darA4 ASP 10 HA -0.02 0.21 0.68 -0.75 4.63 4.75 2darA4 ASP 10 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 2darA4 ASP 10 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.85 2darA4 THR 11 H -0.05 0.16 -0.51 -0.55 8.28 7.33 2darA4 THR 11 HA -0.06 0.18 0.90 -0.75 4.39 4.66 2darA4 THR 11 HB -0.10 0.05 0.00 -0.04 4.32 4.23 2darA4 THR 11 HG23 -0.14 -0.03 0.04 -0.04 1.22 1.04 2darA4 LEU 12 H -0.13 0.15 0.10 -0.55 8.37 7.94 2darA4 LEU 12 HA -0.10 0.11 0.31 -0.75 4.35 3.91 2darA4 LEU 12 HB2 -0.18 -0.01 -0.01 -0.04 1.64 1.39 2darA4 LEU 12 HB3 -0.10 0.05 0.10 -0.04 1.64 1.65 2darA4 LEU 12 HG -0.45 -0.16 0.07 -0.04 1.64 1.06 2darA4 LEU 12 HD13 -0.47 0.00 -0.03 -0.04 0.93 0.39 2darA4 LEU 12 HD23 -0.05 0.03 0.07 -0.04 0.89 0.89 2darA4 VAL 13 H -0.28 -0.09 -0.37 -0.55 8.24 6.95 2darA4 VAL 13 HA -0.27 0.02 0.30 -0.75 4.13 3.43 2darA4 VAL 13 HB -0.17 0.02 0.01 -0.04 2.12 1.94 2darA4 VAL 13 HG13 -0.16 -0.04 -0.00 -0.04 0.97 0.73 2darA4 VAL 13 HG23 -0.28 -0.04 -0.01 -0.04 0.95 0.58 2darA4 GLN 14 H -0.46 0.55 0.44 -0.55 8.47 8.46 2darA4 GLN 14 HA -0.26 0.27 0.90 -0.75 4.36 4.52 2darA4 GLN 14 HB2 -0.98 -0.06 0.09 -0.04 2.15 1.16 2darA4 GLN 14 HB3 -0.42 -0.08 0.15 -0.04 2.02 1.63 2darA4 GLN 14 HG2 -0.16 0.11 0.05 -0.04 2.40 2.36 2darA4 GLN 14 HG3 -0.18 0.06 0.08 -0.04 2.39 2.31 2darA4 GLN 14 HE21 -0.00 -0.00 0.03 -0.04 6.97 6.95 2darA4 GLN 14 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 2darA4 ARG 15 H -0.26 0.24 0.15 -0.55 8.46 8.03 2darA4 ARG 15 HA -0.16 0.11 0.67 -0.75 4.34 4.21 2darA4 ARG 15 HB2 -0.06 -0.02 0.02 -0.04 1.90 1.80 2darA4 ARG 15 HB3 -0.01 0.17 -0.00 -0.04 1.80 1.92 2darA4 ARG 15 HG2 -0.08 0.06 -0.08 -0.04 1.67 1.53 2darA4 ARG 15 HG3 -0.13 -0.10 -0.66 -0.04 1.67 0.74 2darA4 ARG 15 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 2darA4 ARG 15 HD3 -0.00 0.10 -0.05 -0.04 3.22 3.22 2darA4 ALA 16 H 0.15 0.25 0.07 -0.55 8.40 8.32 2darA4 ALA 16 HA 0.07 0.09 0.52 -0.75 4.34 4.27 2darA4 ALA 16 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.34 2darA4 GLU 17 H 0.01 0.52 0.33 -0.55 8.60 8.91 2darA4 GLU 17 HA 0.01 0.09 0.67 -0.75 4.29 4.31 2darA4 GLU 17 HB2 0.00 0.04 0.23 -0.04 2.09 2.32 2darA4 GLU 17 HB3 -0.02 -0.07 0.20 -0.04 1.99 2.06 2darA4 GLU 17 HG2 -0.02 0.11 -0.02 -0.04 2.34 2.37 2darA4 GLU 17 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 2darA4 HIS 18 H 0.10 0.17 0.24 -0.55 8.41 8.37 2darA4 HIS 18 HA -0.14 0.03 0.49 -0.75 4.63 4.26 2darA4 HIS 18 HB2 -0.12 -0.01 0.18 -0.04 3.26 3.28 2darA4 HIS 18 HB3 -0.13 -0.02 -0.05 -0.04 3.20 2.96 2darA4 HIS 18 HD2 -0.18 0.15 0.11 -0.04 6.97 7.01 2darA4 HIS 18 HE1 -0.47 -0.08 -0.08 -0.04 7.75 7.08 2darA4 ILE 19 H -0.27 0.41 0.32 -0.55 8.25 8.16 2darA4 ILE 19 HA -0.20 0.20 0.99 -0.75 4.18 4.41 2darA4 ILE 19 HB -1.35 -0.05 0.15 -0.04 1.89 0.60 2darA4 ILE 19 HG12 -0.37 0.18 -0.20 -0.04 1.49 1.06 2darA4 ILE 19 HG13 -0.68 -0.11 -0.15 -0.04 1.21 0.24 2darA4 ILE 19 HG23 -0.49 0.03 -0.06 -0.04 0.93 0.36 2darA4 ILE 19 HD13 -0.13 0.01 -0.11 -0.04 0.88 0.60 2darA4 PRO 20 HA -0.04 0.02 0.46 -0.51 4.44 4.38 2darA4 PRO 20 HB2 -0.02 0.11 0.07 -0.04 2.28 2.40 2darA4 PRO 20 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 2darA4 PRO 20 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 2darA4 PRO 20 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2darA4 PRO 20 HD2 -0.11 0.10 0.25 -0.04 3.68 3.88 2darA4 PRO 20 HD3 -0.07 0.21 0.14 -0.04 3.65 3.89 2darA4 ALA 21 H 0.00 0.07 0.18 -0.55 8.40 8.10 2darA4 ALA 21 HA 0.05 0.22 0.24 -0.75 4.34 4.10 2darA4 ALA 21 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2darA4 GLY 22 H 0.06 0.39 0.11 -0.55 8.43 8.44 2darA4 GLY 22 HA2 0.04 0.03 0.35 -0.51 4.01 3.92 2darA4 GLY 22 HA3 0.03 0.10 0.54 -0.51 4.01 4.17 2darA4 LYS 23 H 0.02 0.34 -0.93 -0.55 8.42 7.30 2darA4 LYS 23 HA 0.02 -0.01 0.29 -0.75 4.32 3.87 2darA4 LYS 23 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 2darA4 LYS 23 HB3 -0.01 0.11 -0.01 -0.04 1.79 1.84 2darA4 LYS 23 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.35 2darA4 LYS 23 HG3 0.03 -0.01 -0.13 -0.04 1.46 1.31 2darA4 LYS 23 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 2darA4 LYS 23 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2darA4 LYS 23 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 2darA4 LYS 23 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2darA4 ARG 24 H 0.15 0.20 -0.37 -0.55 8.46 7.89 2darA4 ARG 24 HA 0.08 0.08 0.38 -0.75 4.34 4.12 2darA4 ARG 24 HB2 0.14 0.21 -0.18 -0.04 1.90 2.03 2darA4 ARG 24 HB3 0.43 -0.05 -0.18 -0.04 1.80 1.96 2darA4 ARG 24 HG2 -0.04 -0.06 -0.13 -0.04 1.67 1.40 2darA4 ARG 24 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 2darA4 ARG 24 HD2 0.10 0.04 -0.08 -0.04 3.22 3.25 2darA4 ARG 24 HD3 0.02 -0.04 -0.12 -0.04 3.22 3.03 2darA4 THR 25 H -0.01 0.10 0.00 -0.55 8.28 7.83 2darA4 THR 25 HA -0.04 0.36 0.99 -0.75 4.39 4.95 2darA4 THR 25 HB -0.04 -0.06 0.15 -0.04 4.32 4.33 2darA4 THR 25 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 2darA4 PRO 26 HA -0.25 0.09 0.37 -0.51 4.44 4.14 2darA4 PRO 26 HB2 -0.51 0.02 -0.06 -0.04 2.28 1.69 2darA4 PRO 26 HB3 -0.43 0.05 -0.00 -0.04 2.02 1.59 2darA4 PRO 26 HG2 -1.39 -0.04 -0.18 -0.04 2.03 0.37 2darA4 PRO 26 HG3 -2.43 0.07 -0.14 -0.04 2.03 -0.52 2darA4 PRO 26 HD2 -0.75 0.27 -0.07 -0.04 3.68 3.09 2darA4 PRO 26 HD3 -0.54 0.05 -0.39 -0.04 3.65 2.73 2darA4 MET 27 H -0.26 0.15 0.09 -0.55 8.47 7.91 2darA4 MET 27 HA -0.19 0.12 0.67 -0.75 4.52 4.37 2darA4 MET 27 HB2 -0.17 -0.03 0.11 -0.04 2.15 2.03 2darA4 MET 27 HB3 -0.16 0.12 -0.10 -0.04 2.03 1.85 2darA4 MET 27 HG2 -0.10 0.03 -0.07 -0.04 2.63 2.45 2darA4 MET 27 HG3 -0.10 -0.05 -0.21 -0.04 2.56 2.16 2darA4 MET 27 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 2darA4 CYS 28 H -0.21 0.37 0.01 -0.55 8.50 8.12 2darA4 CYS 28 HA -0.39 0.28 0.30 -0.75 4.58 4.02 2darA4 CYS 28 HB2 -0.24 0.27 0.14 -0.04 2.97 3.09 2darA4 CYS 28 HB3 -0.06 -0.28 0.05 -0.04 2.97 2.65 2darA4 ALA 29 H -0.47 0.02 0.35 -0.55 8.40 7.75 2darA4 ALA 29 HA -0.39 0.29 0.87 -0.75 4.34 4.36 2darA4 ALA 29 HB3 -1.42 0.01 0.06 -0.04 1.41 0.02 2darA4 HIS 30 H 0.02 -0.14 0.17 -0.55 8.41 7.92 2darA4 HIS 30 HA 0.05 0.27 0.69 -0.75 4.63 4.89 2darA4 HIS 30 HB2 0.24 0.07 0.08 -0.04 3.26 3.61 2darA4 HIS 30 HB3 0.17 -0.20 0.22 -0.04 3.20 3.35 2darA4 HIS 30 HD2 0.11 0.03 -0.00 -0.04 6.97 7.07 2darA4 HIS 30 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 2darA4 CYS 31 H 0.30 -0.04 0.10 -0.55 8.50 8.32 2darA4 CYS 31 HA 0.02 0.20 0.45 -0.75 4.58 4.50 2darA4 CYS 31 HB2 0.11 0.10 0.04 -0.04 2.97 3.18 2darA4 CYS 31 HB3 0.29 -0.00 0.08 -0.04 2.97 3.30 2darA4 ASN 32 H -0.02 -0.19 -0.67 -0.55 8.53 7.10 2darA4 ASN 32 HA -0.11 0.30 0.00 -0.75 4.76 4.20 2darA4 ASN 32 HB2 -0.09 0.08 -0.28 -0.04 2.88 2.55 2darA4 ASN 32 HB3 -0.06 0.15 -0.13 -0.04 2.79 2.72 2darA4 ASN 32 HD21 -0.05 0.03 0.08 -0.04 7.03 7.05 2darA4 ASN 32 HD22 -0.06 -0.04 0.03 -0.04 7.74 7.63 2darA4 GLN 33 H -0.01 -0.07 -0.16 -0.55 8.47 7.69 2darA4 GLN 33 HA -0.02 0.22 0.87 -0.75 4.36 4.68 2darA4 GLN 33 HB2 0.12 -0.13 -0.08 -0.04 2.15 2.02 2darA4 GLN 33 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 2darA4 GLN 33 HG2 0.02 0.32 -0.66 -0.04 2.40 2.03 2darA4 GLN 33 HG3 0.04 -0.08 -0.12 -0.04 2.39 2.20 2darA4 GLN 33 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 2darA4 GLN 33 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2darA4 VAL 34 H -0.02 0.14 0.10 -0.55 8.24 7.91 2darA4 VAL 34 HA -0.09 0.17 0.35 -0.75 4.13 3.82 2darA4 VAL 34 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 2darA4 VAL 34 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 2darA4 VAL 34 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.79 2darA4 ILE 35 H -0.12 0.56 0.13 -0.55 8.25 8.27 2darA4 ILE 35 HA 0.12 0.01 0.81 -0.75 4.18 4.37 2darA4 ILE 35 HB -0.16 0.06 0.05 -0.04 1.89 1.80 2darA4 ILE 35 HG12 -0.77 -0.12 -0.10 -0.04 1.49 0.46 2darA4 ILE 35 HG13 -0.27 0.14 -0.08 -0.04 1.21 0.95 2darA4 ILE 35 HG23 0.14 0.03 -0.25 -0.04 0.93 0.81 2darA4 ILE 35 HD13 -0.44 -0.04 -0.36 -0.04 0.88 0.01 2darA4 ARG 36 H 0.10 0.07 0.15 -0.55 8.46 8.23 2darA4 ARG 36 HA 0.05 0.17 0.70 -0.75 4.34 4.50 2darA4 ARG 36 HB2 0.06 -0.06 0.14 -0.04 1.90 2.00 2darA4 ARG 36 HB3 0.04 0.00 -0.01 -0.04 1.80 1.79 2darA4 ARG 36 HG2 0.03 0.05 -0.06 -0.04 1.67 1.65 2darA4 ARG 36 HG3 0.03 0.02 -0.06 -0.04 1.67 1.62 2darA4 ARG 36 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2darA4 ARG 36 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2darA4 GLY 37 H 0.11 -0.07 0.06 -0.55 8.43 7.98 2darA4 GLY 37 HA2 0.07 0.08 0.60 -0.51 4.01 4.25 2darA4 GLY 37 HA3 0.09 0.02 0.38 -0.51 4.01 3.98 2darA4 PRO 38 HA -0.02 0.23 0.28 -0.51 4.44 4.42 2darA4 PRO 38 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 2darA4 PRO 38 HB3 -0.00 -0.13 0.19 -0.04 2.02 2.03 2darA4 PRO 38 HG2 0.07 -0.01 0.14 -0.04 2.03 2.20 2darA4 PRO 38 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 2darA4 PRO 38 HD2 0.07 0.04 0.24 -0.04 3.68 3.99 2darA4 PRO 38 HD3 0.05 0.08 0.23 -0.04 3.65 3.96 2darA4 PHE 39 H -0.35 0.30 0.22 -0.55 8.34 7.96 2darA4 PHE 39 HA -0.01 0.11 0.94 -0.75 4.62 4.90 2darA4 PHE 39 HB2 -0.12 -0.11 0.02 -0.04 3.15 2.90 2darA4 PHE 39 HB3 -0.08 0.03 -0.16 -0.04 3.06 2.81 2darA4 PHE 39 HD2 -0.05 0.14 -0.20 -0.04 7.28 7.13 2darA4 PHE 39 HE2 -0.04 0.05 -0.21 -0.04 7.38 7.15 2darA4 PHE 39 HZ -0.03 -0.01 -0.17 -0.04 7.32 7.07 2darA4 LEU 40 H 0.22 0.43 0.29 -0.55 8.37 8.76 2darA4 LEU 40 HA -0.15 0.35 0.98 -0.75 4.35 4.77 2darA4 LEU 40 HB2 -0.16 -0.12 -0.06 -0.04 1.64 1.25 2darA4 LEU 40 HB3 -0.20 0.05 -0.08 -0.04 1.64 1.36 2darA4 LEU 40 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 2darA4 LEU 40 HD13 0.05 -0.00 -0.25 -0.04 0.93 0.68 2darA4 LEU 40 HD23 -0.38 0.06 -0.21 -0.04 0.89 0.32 2darA4 VAL 41 H -0.02 0.43 0.14 -0.55 8.24 8.25 2darA4 VAL 41 HA 0.20 0.36 1.03 -0.75 4.13 4.97 2darA4 VAL 41 HB 0.27 0.02 -0.12 -0.04 2.12 2.24 2darA4 VAL 41 HG13 0.04 0.04 0.10 -0.04 0.97 1.11 2darA4 VAL 41 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.81 2darA4 ALA 42 H 0.22 0.22 0.02 -0.55 8.40 8.32 2darA4 ALA 42 HA 0.11 0.29 0.96 -0.75 4.34 4.95 2darA4 ALA 42 HB3 0.17 -0.01 -0.08 -0.04 1.41 1.46 2darA4 LEU 43 H 0.20 0.12 0.03 -0.55 8.37 8.16 2darA4 LEU 43 HA 0.15 0.18 0.57 -0.75 4.35 4.50 2darA4 LEU 43 HB2 0.33 -0.03 0.12 -0.04 1.64 2.01 2darA4 LEU 43 HB3 0.21 0.08 0.07 -0.04 1.64 1.95 2darA4 LEU 43 HG 0.05 -0.00 -0.06 -0.04 1.64 1.59 2darA4 LEU 43 HD13 0.15 0.02 -0.07 -0.04 0.93 0.99 2darA4 LEU 43 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 2darA4 GLY 44 H 0.11 0.51 0.02 -0.55 8.43 8.52 2darA4 GLY 44 HA2 0.06 0.05 0.24 -0.51 4.01 3.85 2darA4 GLY 44 HA3 0.06 0.03 0.32 -0.51 4.01 3.90 2darA4 LYS 45 H 0.16 -0.06 -0.72 -0.55 8.42 7.24 2darA4 LYS 45 HA -0.14 0.15 0.55 -0.75 4.32 4.13 2darA4 LYS 45 HB2 -0.02 0.25 -0.24 -0.04 1.87 1.82 2darA4 LYS 45 HB3 -0.31 -0.15 -0.15 -0.04 1.79 1.13 2darA4 LYS 45 HG2 -0.80 -0.02 0.05 -0.04 1.46 0.66 2darA4 LYS 45 HG3 -0.31 0.07 0.16 -0.04 1.46 1.34 2darA4 LYS 45 HD2 -0.45 -0.08 -0.01 -0.04 1.69 1.11 2darA4 LYS 45 HD3 -0.43 0.02 0.04 -0.04 1.68 1.28 2darA4 LYS 45 HE2 -0.14 0.02 0.05 -0.04 2.99 2.88 2darA4 LYS 45 HE3 -0.06 0.08 -0.02 -0.04 2.99 2.95 2darA4 SER 46 H -0.48 0.28 0.09 -0.55 8.46 7.81 2darA4 SER 46 HA -0.03 0.47 1.07 -0.75 4.49 5.25 2darA4 SER 46 HB2 -0.50 0.03 -0.13 -0.04 3.95 3.31 2darA4 SER 46 HB3 -0.41 -0.00 -0.13 -0.04 3.93 3.34 2darA4 TRP 47 H 0.16 0.77 0.32 -0.55 7.97 8.67 2darA4 TRP 47 HA -0.11 -0.05 0.99 -0.75 4.62 4.70 2darA4 TRP 47 HB2 -0.50 0.06 -0.06 -0.04 3.23 2.70 2darA4 TRP 47 HB3 -0.07 -0.05 0.07 -0.04 3.23 3.14 2darA4 TRP 47 HD1 -0.31 0.17 -0.24 -0.04 7.22 6.80 2darA4 TRP 47 HE1 -0.14 -0.08 -0.22 -0.04 10.20 9.72 2darA4 TRP 47 HE3 0.08 -0.07 -0.00 -0.04 7.59 7.56 2darA4 TRP 47 HZ2 -0.04 0.08 -0.07 -0.04 7.44 7.37 2darA4 TRP 47 HZ3 0.07 0.06 -0.09 -0.04 7.13 7.12 2darA4 TRP 47 HH2 0.00 0.07 -0.07 -0.04 7.19 7.14 2darA4 HIS 48 H 0.21 0.02 0.22 -0.55 8.41 8.31 2darA4 HIS 48 HA 0.12 0.28 0.57 -0.75 4.63 4.85 2darA4 HIS 48 HB2 0.11 -0.07 0.25 -0.04 3.26 3.51 2darA4 HIS 48 HB3 0.09 -0.13 0.11 -0.04 3.20 3.23 2darA4 HIS 48 HD2 0.07 0.12 0.04 -0.04 6.97 7.16 2darA4 HIS 48 HE1 0.01 0.08 -0.05 -0.04 7.75 7.75 2darA4 PRO 49 HA 0.14 0.10 0.35 -0.51 4.44 4.53 2darA4 PRO 49 HB2 0.11 0.02 0.03 -0.04 2.28 2.40 2darA4 PRO 49 HB3 0.05 0.06 0.03 -0.04 2.02 2.13 2darA4 PRO 49 HG2 0.13 -0.04 0.04 -0.04 2.03 2.12 2darA4 PRO 49 HG3 0.11 0.34 0.11 -0.04 2.03 2.55 2darA4 PRO 49 HD2 0.33 -0.01 0.28 -0.04 3.68 4.24 2darA4 PRO 49 HD3 0.17 0.24 0.39 -0.04 3.65 4.41 2darA4 GLU 50 H 0.17 -0.13 -0.56 -0.55 8.60 7.54 2darA4 GLU 50 HA 0.08 0.25 0.81 -0.75 4.29 4.67 2darA4 GLU 50 HB2 0.02 0.06 -0.00 -0.04 2.09 2.12 2darA4 GLU 50 HB3 0.05 0.03 -0.04 -0.04 1.99 1.99 2darA4 GLU 50 HG2 0.02 -0.09 0.02 -0.04 2.34 2.26 2darA4 GLU 50 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2darA4 GLU 51 H 0.16 -0.14 -0.12 -0.55 8.60 7.96 2darA4 GLU 51 HA -0.01 0.22 0.63 -0.75 4.29 4.38 2darA4 GLU 51 HB2 0.18 -0.16 0.19 -0.04 2.09 2.26 2darA4 GLU 51 HB3 -0.03 0.02 0.00 -0.04 1.99 1.94 2darA4 GLU 51 HG2 -0.15 0.09 0.01 -0.04 2.34 2.25 2darA4 GLU 51 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.21 2darA4 PHE 52 H 0.29 0.41 0.05 -0.55 8.34 8.53 2darA4 PHE 52 HA -0.04 -0.03 0.32 -0.75 4.62 4.10 2darA4 PHE 52 HB2 0.10 -0.03 -0.03 -0.04 3.15 3.14 2darA4 PHE 52 HB3 -0.00 -0.01 0.00 -0.04 3.06 3.01 2darA4 PHE 52 HD2 -0.26 -0.02 -0.19 -0.04 7.28 6.76 2darA4 PHE 52 HE2 -0.63 0.13 -0.14 -0.04 7.38 6.70 2darA4 PHE 52 HZ -1.15 -0.05 -0.19 -0.04 7.32 5.90 2darA4 ASN 53 H -0.20 0.19 0.31 -0.55 8.53 8.28 2darA4 ASN 53 HA -0.28 0.22 0.81 -0.75 4.76 4.75 2darA4 ASN 53 HB2 -0.09 0.09 -0.01 -0.04 2.88 2.82 2darA4 ASN 53 HB3 -0.10 -0.21 -0.17 -0.04 2.79 2.27 2darA4 ASN 53 HD21 -0.04 0.01 -0.12 -0.04 7.03 6.84 2darA4 ASN 53 HD22 -0.01 0.06 -0.20 -0.04 7.74 7.55 2darA4 CYS 54 H -0.16 0.25 0.18 -0.55 8.50 8.22 2darA4 CYS 54 HA -0.23 0.20 0.44 -0.75 4.58 4.23 2darA4 CYS 54 HB2 -0.04 0.10 0.17 -0.04 2.97 3.15 2darA4 CYS 54 HB3 0.01 -0.28 0.11 -0.04 2.97 2.77 2darA4 ALA 55 H -0.08 0.21 0.33 -0.55 8.40 8.30 2darA4 ALA 55 HA -0.05 0.29 0.81 -0.75 4.34 4.63 2darA4 ALA 55 HB3 -0.18 0.02 0.12 -0.04 1.41 1.33 2darA4 HIS 56 H 0.18 -0.21 0.05 -0.55 8.41 7.88 2darA4 HIS 56 HA 0.09 0.36 0.95 -0.75 4.63 5.27 2darA4 HIS 56 HB2 0.22 0.10 -0.03 -0.04 3.26 3.51 2darA4 HIS 56 HB3 0.22 -0.20 0.16 -0.04 3.20 3.34 2darA4 HIS 56 HD2 0.13 -0.10 -0.11 -0.04 6.97 6.85 2darA4 HIS 56 HE1 0.09 0.03 -0.03 -0.04 7.75 7.80 2darA4 CYS 57 H 0.22 -0.04 0.15 -0.55 8.50 8.28 2darA4 CYS 57 HA -0.06 0.25 0.49 -0.75 4.58 4.51 2darA4 CYS 57 HB2 0.05 0.10 0.09 -0.04 2.97 3.17 2darA4 CYS 57 HB3 0.18 0.02 0.09 -0.04 2.97 3.23 2darA4 LYS 58 H 0.00 -0.16 -0.62 -0.55 8.42 7.09 2darA4 LYS 58 HA -0.06 0.19 0.16 -0.75 4.32 3.86 2darA4 LYS 58 HB2 -0.04 0.09 -0.17 -0.04 1.87 1.72 2darA4 LYS 58 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 2darA4 LYS 58 HG2 -0.03 -0.11 -0.50 -0.04 1.46 0.78 2darA4 LYS 58 HG3 -0.04 0.02 -0.17 -0.04 1.46 1.24 2darA4 LYS 58 HD2 -0.04 0.14 -0.04 -0.04 1.69 1.70 2darA4 LYS 58 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 2darA4 LYS 58 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2darA4 LYS 58 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2darA4 ASN 59 H -0.04 -0.21 -0.19 -0.55 8.53 7.55 2darA4 ASN 59 HA -0.01 0.33 0.91 -0.75 4.76 5.23 2darA4 ASN 59 HB2 0.01 0.04 0.11 -0.04 2.88 2.99 2darA4 ASN 59 HB3 0.01 0.03 -0.11 -0.04 2.79 2.68 2darA4 ASN 59 HD21 -0.02 -0.22 -0.04 -0.04 7.03 6.70 2darA4 ASN 59 HD22 -0.00 -0.00 -0.22 -0.04 7.74 7.47 2darA4 THR 60 H 0.01 0.16 0.14 -0.55 8.28 8.05 2darA4 THR 60 HA 0.00 0.28 0.53 -0.75 4.39 4.44 2darA4 THR 60 HB 0.07 0.11 0.15 -0.04 4.32 4.60 2darA4 THR 60 HG23 0.08 -0.02 0.17 -0.04 1.22 1.40 2darA4 MET 61 H -0.12 0.48 0.14 -0.55 8.47 8.42 2darA4 MET 61 HA 0.06 0.10 0.72 -0.75 4.52 4.65 2darA4 MET 61 HB2 -0.74 0.04 -0.12 -0.04 2.15 1.29 2darA4 MET 61 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.95 2darA4 MET 61 HG2 -0.09 -0.04 -0.28 -0.04 2.63 2.18 2darA4 MET 61 HG3 -0.32 0.13 -0.14 -0.04 2.56 2.18 2darA4 MET 61 HE3 -0.76 0.04 -0.45 -0.04 2.10 0.90 2darA4 ALA 62 H 0.21 0.07 -0.42 -0.55 8.40 7.71 2darA4 ALA 62 HA 0.14 0.11 0.50 -0.75 4.34 4.34 2darA4 ALA 62 HB3 0.06 0.01 0.00 -0.04 1.41 1.44 2darA4 TYR 63 H 0.45 -0.06 -0.05 -0.55 8.29 8.07 2darA4 TYR 63 HA 0.19 0.23 0.76 -0.75 4.56 4.99 2darA4 TYR 63 HB2 0.07 -0.13 0.16 -0.04 3.06 3.12 2darA4 TYR 63 HB3 0.04 0.04 0.02 -0.04 2.98 3.04 2darA4 TYR 63 HD2 0.04 -0.04 0.02 -0.04 7.15 7.13 2darA4 TYR 63 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2darA4 ILE 64 H 0.23 -0.04 0.07 -0.55 8.25 7.96 2darA4 ILE 64 HA 0.09 0.06 0.34 -0.75 4.18 3.91 2darA4 ILE 64 HB 0.06 -0.19 0.21 -0.04 1.89 1.93 2darA4 ILE 64 HG12 0.12 -0.00 0.13 -0.04 1.49 1.70 2darA4 ILE 64 HG13 0.11 0.16 -0.19 -0.04 1.21 1.24 2darA4 ILE 64 HG23 0.06 0.01 0.09 -0.04 0.93 1.05 2darA4 ILE 64 HD13 0.05 -0.04 0.01 -0.04 0.88 0.86 2darA4 GLY 65 H 0.03 -0.08 0.17 -0.55 8.43 8.01 2darA4 GLY 65 HA2 -0.08 0.43 0.85 -0.51 4.01 4.69 2darA4 GLY 65 HA3 -0.09 -0.01 0.42 -0.51 4.01 3.82 2darA4 PHE 66 H -0.37 0.43 0.27 -0.55 8.34 8.12 2darA4 PHE 66 HA -0.02 0.07 0.41 -0.75 4.62 4.32 2darA4 PHE 66 HB2 -0.07 -0.12 -0.25 -0.04 3.15 2.66 2darA4 PHE 66 HB3 -0.05 0.19 -0.40 -0.04 3.06 2.75 2darA4 PHE 66 HD2 0.02 0.09 -0.58 -0.04 7.28 6.77 2darA4 PHE 66 HE2 0.02 0.02 -0.21 -0.04 7.38 7.17 2darA4 PHE 66 HZ -0.03 -0.04 -0.20 -0.04 7.32 7.02 2darA4 VAL 67 H 0.24 0.38 0.21 -0.55 8.24 8.52 2darA4 VAL 67 HA 0.06 0.19 0.88 -0.75 4.13 4.50 2darA4 VAL 67 HB 0.07 -0.02 0.04 -0.04 2.12 2.17 2darA4 VAL 67 HG13 -0.11 0.04 -0.12 -0.04 0.97 0.74 2darA4 VAL 67 HG23 -0.39 0.00 -0.35 -0.04 0.95 0.18 2darA4 GLU 68 H 0.12 0.20 0.11 -0.55 8.60 8.48 2darA4 GLU 68 HA 0.04 0.23 0.72 -0.75 4.29 4.52 2darA4 GLU 68 HB2 0.09 -0.01 -0.03 -0.04 2.09 2.10 2darA4 GLU 68 HB3 0.09 0.03 0.14 -0.04 1.99 2.21 2darA4 GLU 68 HG2 0.07 -0.02 -0.29 -0.04 2.34 2.06 2darA4 GLU 68 HG3 0.03 -0.07 -0.13 -0.04 2.34 2.12 2darA4 GLU 69 H 0.07 0.76 0.30 -0.55 8.60 9.18 2darA4 GLU 69 HA 0.14 0.09 0.76 -0.75 4.29 4.53 2darA4 GLU 69 HB2 0.27 0.05 -0.17 -0.04 2.09 2.20 2darA4 GLU 69 HB3 0.44 0.03 0.00 -0.04 1.99 2.42 2darA4 GLU 69 HG2 0.22 0.04 -0.37 -0.04 2.34 2.18 2darA4 GLU 69 HG3 0.23 -0.00 -0.01 -0.04 2.34 2.51 2darA4 LYS 70 H 0.10 0.18 0.10 -0.55 8.42 8.25 2darA4 LYS 70 HA 0.06 0.04 0.32 -0.75 4.32 3.99 2darA4 LYS 70 HB2 0.12 0.11 -0.23 -0.04 1.87 1.83 2darA4 LYS 70 HB3 0.07 0.05 0.18 -0.04 1.79 2.04 2darA4 LYS 70 HG2 0.08 -0.06 0.01 -0.04 1.46 1.45 2darA4 LYS 70 HG3 0.06 0.03 -0.05 -0.04 1.46 1.47 2darA4 LYS 70 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 2darA4 LYS 70 HD3 0.05 -0.01 0.04 -0.04 1.68 1.71 2darA4 LYS 70 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2darA4 LYS 70 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2darA4 GLY 71 H 0.05 0.01 -0.23 -0.55 8.43 7.71 2darA4 GLY 71 HA2 0.03 -0.03 0.21 -0.51 4.01 3.71 2darA4 GLY 71 HA3 0.03 0.10 0.37 -0.51 4.01 4.00 2darA4 ALA 72 H -0.02 -0.03 -0.31 -0.55 8.40 7.50 2darA4 ALA 72 HA -0.19 0.11 0.70 -0.75 4.34 4.20 2darA4 ALA 72 HB3 -0.23 0.08 -0.05 -0.04 1.41 1.17 2darA4 LEU 73 H -0.37 0.22 0.10 -0.55 8.37 7.77 2darA4 LEU 73 HA -0.20 0.35 0.85 -0.75 4.35 4.59 2darA4 LEU 73 HB2 -0.45 0.05 0.07 -0.04 1.64 1.27 2darA4 LEU 73 HB3 -0.50 -0.02 -0.15 -0.04 1.64 0.92 2darA4 LEU 73 HG -0.33 -0.02 -0.20 -0.04 1.64 1.05 2darA4 LEU 73 HD13 -0.69 0.01 -0.14 -0.04 0.93 0.07 2darA4 LEU 73 HD23 -0.37 0.02 -0.28 -0.04 0.89 0.22 2darA4 TYR 74 H 0.06 0.71 0.33 -0.55 8.29 8.84 2darA4 TYR 74 HA 0.06 0.01 1.05 -0.75 4.56 4.92 2darA4 TYR 74 HB2 0.16 0.05 0.11 -0.04 3.06 3.33 2darA4 TYR 74 HB3 0.17 -0.05 0.00 -0.04 2.98 3.06 2darA4 TYR 74 HD2 0.12 -0.06 -0.03 -0.04 7.15 7.14 2darA4 TYR 74 HE2 0.06 0.07 -0.10 -0.04 6.85 6.84 2darA4 CYS 75 H 0.16 0.06 0.19 -0.55 8.50 8.36 2darA4 CYS 75 HA 0.14 0.41 0.52 -0.75 4.58 4.89 2darA4 CYS 75 HB2 0.08 0.04 0.13 -0.04 2.97 3.18 2darA4 CYS 75 HB3 0.06 0.10 0.12 -0.04 2.97 3.21 2darA4 GLU 76 H 0.06 0.34 -0.05 -0.55 8.60 8.40 2darA4 GLU 76 HA 0.03 0.07 0.29 -0.75 4.29 3.92 2darA4 GLU 76 HB2 0.02 0.09 0.01 -0.04 2.09 2.16 2darA4 GLU 76 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 2darA4 GLU 76 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 2darA4 GLU 76 HG3 0.04 -0.14 0.13 -0.04 2.34 2.32 2darA4 LEU 77 H 0.07 0.02 -0.43 -0.55 8.37 7.48 2darA4 LEU 77 HA 0.04 0.15 0.34 -0.75 4.35 4.12 2darA4 LEU 77 HB2 0.06 -0.14 0.05 -0.04 1.64 1.57 2darA4 LEU 77 HB3 0.02 0.11 -0.04 -0.04 1.64 1.69 2darA4 LEU 77 HG 0.04 -0.09 0.01 -0.04 1.64 1.56 2darA4 LEU 77 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2darA4 LEU 77 HD23 0.01 0.03 -0.02 -0.04 0.89 0.88 2darA4 CYS 78 H 0.12 0.01 -0.13 -0.55 8.50 7.94 2darA4 CYS 78 HA -0.02 0.11 0.35 -0.75 4.58 4.27 2darA4 CYS 78 HB2 0.27 -0.03 0.10 -0.04 2.97 3.27 2darA4 CYS 78 HB3 0.28 0.08 -0.02 -0.04 2.97 3.26 2darA4 TYR 79 H 0.27 0.53 -0.28 -0.55 8.29 8.26 2darA4 TYR 79 HA 0.26 0.02 0.35 -0.75 4.56 4.43 2darA4 TYR 79 HB2 0.01 0.02 -0.03 -0.04 3.06 3.02 2darA4 TYR 79 HB3 0.01 0.01 0.05 -0.04 2.98 3.02 2darA4 TYR 79 HD2 -0.39 0.04 -0.11 -0.04 7.15 6.65 2darA4 TYR 79 HE2 -0.93 0.05 -0.07 -0.04 6.85 5.87 2darA4 GLU 80 H 0.31 0.56 -0.00 -0.55 8.60 8.92 2darA4 GLU 80 HA 0.14 -0.13 0.36 -0.75 4.29 3.91 2darA4 GLU 80 HB2 0.16 -0.09 0.13 -0.04 2.09 2.26 2darA4 GLU 80 HB3 0.07 0.08 0.10 -0.04 1.99 2.20 2darA4 GLU 80 HG2 0.02 0.14 -0.14 -0.04 2.34 2.32 2darA4 GLU 80 HG3 0.07 -0.05 0.06 -0.04 2.34 2.39 2darA4 LYS 81 H -0.05 0.27 -0.70 -0.55 8.42 7.38 2darA4 LYS 81 HA -0.18 0.02 0.38 -0.75 4.32 3.79 2darA4 LYS 81 HB2 -0.41 0.10 0.21 -0.04 1.87 1.73 2darA4 LYS 81 HB3 -0.77 -0.07 -0.05 -0.04 1.79 0.87 2darA4 LYS 81 HG2 -0.19 -0.03 0.01 -0.04 1.46 1.20 2darA4 LYS 81 HG3 -0.12 0.07 0.00 -0.04 1.46 1.37 2darA4 LYS 81 HD2 -0.08 -0.09 -0.13 -0.04 1.69 1.35 2darA4 LYS 81 HD3 -0.21 -0.09 -0.14 -0.04 1.68 1.20 2darA4 LYS 81 HE2 -0.17 0.03 -0.03 -0.04 2.99 2.77 2darA4 LYS 81 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2darA4 PHE 82 H -0.15 0.41 -0.03 -0.55 8.34 8.02 2darA4 PHE 82 HA -0.12 0.11 0.67 -0.75 4.62 4.53 2darA4 PHE 82 HB2 -0.13 -0.09 0.15 -0.04 3.15 3.04 2darA4 PHE 82 HB3 -0.21 -0.03 -0.01 -0.04 3.06 2.76 2darA4 PHE 82 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.07 2darA4 PHE 82 HE2 -0.22 -0.08 -0.04 -0.04 7.38 7.01 2darA4 PHE 82 HZ -0.35 -0.03 -0.04 -0.04 7.32 6.86 2darA4 PHE 83 H 0.08 0.31 0.18 -0.55 8.34 8.35 2darA4 PHE 83 HA -0.24 -0.00 0.35 -0.75 4.62 3.98 2darA4 PHE 83 HB2 -1.67 0.01 -0.06 -0.04 3.15 1.39 2darA4 PHE 83 HB3 -0.93 -0.01 -0.09 -0.04 3.06 1.98 2darA4 PHE 83 HD2 -0.23 0.01 0.02 -0.04 7.28 7.04 2darA4 PHE 83 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 2darA4 PHE 83 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.32 2darA4 ALA 84 H -0.08 0.06 -0.17 -0.55 8.40 7.66 2darA4 ALA 84 HA 0.03 0.01 0.52 -0.75 4.34 4.15 2darA4 ALA 84 HB3 0.08 -0.01 0.16 -0.04 1.41 1.60 2darA4 SER 85 H -0.02 0.25 0.24 -0.55 8.46 8.38 2darA4 SER 85 HA -0.04 0.12 0.50 -0.75 4.49 4.31 2darA4 SER 85 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 2darA4 SER 85 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2darA4 GLY 86 H -0.03 0.06 0.15 -0.55 8.43 8.06 2darA4 GLY 86 HA2 -0.01 0.15 0.56 -0.51 4.01 4.19 2darA4 GLY 86 HA3 -0.02 -0.05 0.42 -0.51 4.01 3.85 2darA4 PRO 87 HA -0.01 0.12 0.41 -0.51 4.44 4.45 2darA4 PRO 87 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.24 2darA4 PRO 87 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2darA4 PRO 87 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 2darA4 PRO 87 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2darA4 PRO 87 HD2 -0.01 0.07 0.24 -0.04 3.68 3.93 2darA4 PRO 87 HD3 -0.01 0.15 0.19 -0.04 3.65 3.93 2darA4 SER 88 H -0.01 -0.02 -0.30 -0.55 8.46 7.58 2darA4 SER 88 HA -0.01 -0.00 0.33 -0.75 4.49 4.05 2darA4 SER 88 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.88 2darA4 SER 88 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 2darA4 SER 89 H -0.01 0.16 0.15 -0.55 8.46 8.21 2darA4 SER 89 HA -0.01 0.11 0.77 -0.75 4.49 4.60 2darA4 SER 89 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.86 2darA4 SER 89 HB3 -0.01 0.19 -0.10 -0.04 3.93 3.96 2darA4 GLY 90 H -0.01 0.16 0.02 -0.55 8.43 8.05 2darA4 GLY 90 HA2 -0.01 0.09 0.20 -0.51 4.01 3.78 2darA4 GLY 90 HA3 -0.01 0.11 0.27 -0.51 4.01 3.87