============================================================================= 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 -9.342 -3.176 4.688 -99.200 -91.000 HIS 30 0.900 -9.320 4.552 -10.848 -99.200 -91.000 PHE 39 1.000 -15.309 4.361 2.532 -99.200 -91.000 TRP 47 1.040 -7.998 6.527 -1.889 -99.200 -91.000 TRP6 47 1.020 -7.017 7.805 -3.612 -99.200 -91.000 HIS 48 0.900 -14.708 1.784 -6.159 -99.200 -91.000 PHE 52 1.000 -4.976 2.470 -1.848 -99.200 -91.000 HIS 56 0.900 7.972 -1.094 -9.546 -99.200 -91.000 TYR 63 0.840 -6.284 -7.673 2.391 -99.200 -91.000 PHE 66 1.000 -1.342 3.596 2.208 -99.200 -91.000 TYR 74 0.840 6.717 5.110 -5.377 -99.200 -91.000 TYR 79 0.840 10.924 3.810 2.164 -99.200 -91.000 PHE 82 1.000 12.427 0.841 -6.747 -99.200 -91.000 PHE 83 1.000 12.224 6.490 -0.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2darA3 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.60 2darA3 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 2darA3 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.09 2darA3 SER 2 HA 0.00 0.07 0.41 -0.75 4.49 4.21 2darA3 SER 2 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2darA3 SER 2 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 2darA3 SER 3 H 0.00 0.13 -0.04 -0.55 8.46 8.01 2darA3 SER 3 HA 0.00 0.16 0.61 -0.75 4.49 4.51 2darA3 SER 3 HB2 0.00 0.07 -0.15 -0.04 3.95 3.83 2darA3 SER 3 HB3 0.00 -0.06 -0.05 -0.04 3.93 3.78 2darA3 GLY 4 H 0.00 0.14 0.11 -0.55 8.43 8.14 2darA3 GLY 4 HA2 0.00 0.19 0.91 -0.51 4.01 4.60 2darA3 GLY 4 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2darA3 SER 5 H 0.00 0.11 0.15 -0.55 8.46 8.17 2darA3 SER 5 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2darA3 SER 5 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2darA3 SER 5 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2darA3 SER 6 H -0.00 0.24 0.17 -0.55 8.46 8.32 2darA3 SER 6 HA -0.00 0.13 0.71 -0.75 4.49 4.57 2darA3 SER 6 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 2darA3 SER 6 HB3 0.00 0.06 -0.22 -0.04 3.93 3.73 2darA3 GLY 7 H -0.01 0.12 0.12 -0.55 8.43 8.13 2darA3 GLY 7 HA2 -0.01 0.05 0.44 -0.51 4.01 3.98 2darA3 GLY 7 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 2darA3 ASP 8 H -0.01 0.21 0.14 -0.55 8.40 8.18 2darA3 ASP 8 HA -0.01 0.13 0.93 -0.75 4.63 4.93 2darA3 ASP 8 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 2darA3 ASP 8 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.65 2darA3 GLN 9 H -0.01 0.17 0.08 -0.55 8.47 8.17 2darA3 GLN 9 HA -0.01 0.02 0.29 -0.75 4.36 3.91 2darA3 GLN 9 HB2 -0.01 0.11 -0.27 -0.04 2.15 1.94 2darA3 GLN 9 HB3 -0.01 -0.00 0.23 -0.04 2.02 2.20 2darA3 GLN 9 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2darA3 GLN 9 HG3 -0.00 0.02 -0.00 -0.04 2.39 2.36 2darA3 GLN 9 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2darA3 GLN 9 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2darA3 ASP 10 H -0.02 0.09 -0.24 -0.55 8.40 7.68 2darA3 ASP 10 HA -0.03 0.18 0.92 -0.75 4.63 4.94 2darA3 ASP 10 HB2 -0.03 -0.12 -0.11 -0.04 2.71 2.40 2darA3 ASP 10 HB3 -0.05 0.16 -0.11 -0.04 2.70 2.66 2darA3 THR 11 H -0.05 0.14 0.10 -0.55 8.28 7.92 2darA3 THR 11 HA -0.08 0.01 0.36 -0.75 4.39 3.93 2darA3 THR 11 HB -0.12 0.00 0.08 -0.04 4.32 4.25 2darA3 THR 11 HG23 -0.16 -0.02 0.03 -0.04 1.22 1.03 2darA3 LEU 12 H -0.13 0.10 0.17 -0.55 8.37 7.97 2darA3 LEU 12 HA -0.10 0.10 0.32 -0.75 4.35 3.92 2darA3 LEU 12 HB2 -0.15 -0.01 0.04 -0.04 1.64 1.48 2darA3 LEU 12 HB3 -0.11 0.04 0.14 -0.04 1.64 1.67 2darA3 LEU 12 HG -0.30 -0.09 0.10 -0.04 1.64 1.31 2darA3 LEU 12 HD13 -0.53 0.00 -0.18 -0.04 0.93 0.18 2darA3 LEU 12 HD23 -0.20 0.02 0.00 -0.04 0.89 0.67 2darA3 VAL 13 H -0.23 -0.17 -0.81 -0.55 8.24 6.48 2darA3 VAL 13 HA -0.24 -0.05 0.30 -0.75 4.13 3.39 2darA3 VAL 13 HB -0.15 0.09 0.05 -0.04 2.12 2.07 2darA3 VAL 13 HG13 -0.19 -0.05 0.01 -0.04 0.97 0.71 2darA3 VAL 13 HG23 -0.21 -0.05 -0.01 -0.04 0.95 0.63 2darA3 GLN 14 H -0.37 0.55 0.46 -0.55 8.47 8.56 2darA3 GLN 14 HA -0.23 0.21 0.81 -0.75 4.36 4.40 2darA3 GLN 14 HB2 -0.43 -0.02 0.12 -0.04 2.15 1.78 2darA3 GLN 14 HB3 -0.16 -0.09 0.17 -0.04 2.02 1.90 2darA3 GLN 14 HG2 -0.06 0.06 0.10 -0.04 2.40 2.46 2darA3 GLN 14 HG3 -0.09 0.09 0.14 -0.04 2.39 2.50 2darA3 GLN 14 HE21 0.03 -0.03 0.09 -0.04 6.97 7.03 2darA3 GLN 14 HE22 0.09 -0.02 0.05 -0.04 7.69 7.76 2darA3 ARG 15 H -0.20 0.21 0.19 -0.55 8.46 8.11 2darA3 ARG 15 HA -0.32 0.14 0.69 -0.75 4.34 4.09 2darA3 ARG 15 HB2 -0.05 -0.05 -0.02 -0.04 1.90 1.74 2darA3 ARG 15 HB3 0.00 0.11 -0.05 -0.04 1.80 1.82 2darA3 ARG 15 HG2 -0.17 0.13 -0.09 -0.04 1.67 1.49 2darA3 ARG 15 HG3 -0.14 -0.01 -0.42 -0.04 1.67 1.06 2darA3 ARG 15 HD2 -0.00 0.08 -0.06 -0.04 3.22 3.20 2darA3 ARG 15 HD3 -0.04 -0.05 -0.08 -0.04 3.22 3.01 2darA3 ALA 16 H 0.36 0.27 0.07 -0.55 8.40 8.56 2darA3 ALA 16 HA 0.19 0.21 0.77 -0.75 4.34 4.76 2darA3 ALA 16 HB3 0.08 0.00 -0.15 -0.04 1.41 1.30 2darA3 GLU 17 H 0.08 0.38 0.29 -0.55 8.60 8.81 2darA3 GLU 17 HA 0.08 0.07 0.56 -0.75 4.29 4.25 2darA3 GLU 17 HB2 0.05 0.02 0.16 -0.04 2.09 2.29 2darA3 GLU 17 HB3 0.04 -0.05 0.17 -0.04 1.99 2.11 2darA3 GLU 17 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 2darA3 GLU 17 HG3 0.01 0.07 -0.19 -0.04 2.34 2.19 2darA3 HIS 18 H 0.18 0.16 0.20 -0.55 8.41 8.41 2darA3 HIS 18 HA -0.08 0.08 0.51 -0.75 4.63 4.38 2darA3 HIS 18 HB2 -0.04 -0.03 0.21 -0.04 3.26 3.35 2darA3 HIS 18 HB3 -0.07 -0.01 -0.01 -0.04 3.20 3.07 2darA3 HIS 18 HD2 -0.03 0.16 0.08 -0.04 6.97 7.13 2darA3 HIS 18 HE1 -0.42 -0.07 -0.09 -0.04 7.75 7.12 2darA3 ILE 19 H -0.28 0.58 0.45 -0.55 8.25 8.44 2darA3 ILE 19 HA -0.20 0.13 0.77 -0.75 4.18 4.12 2darA3 ILE 19 HB -1.53 -0.01 0.18 -0.04 1.89 0.49 2darA3 ILE 19 HG12 -0.18 0.13 -0.01 -0.04 1.49 1.39 2darA3 ILE 19 HG13 -0.16 -0.07 -0.04 -0.04 1.21 0.90 2darA3 ILE 19 HG23 -0.54 0.02 -0.07 -0.04 0.93 0.30 2darA3 ILE 19 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 2darA3 PRO 20 HA -0.07 0.02 0.45 -0.51 4.44 4.32 2darA3 PRO 20 HB2 -0.04 0.11 0.08 -0.04 2.28 2.39 2darA3 PRO 20 HB3 -0.03 0.01 0.14 -0.04 2.02 2.09 2darA3 PRO 20 HG2 -0.06 0.01 0.07 -0.04 2.03 2.00 2darA3 PRO 20 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 2darA3 PRO 20 HD2 -0.13 0.05 0.26 -0.04 3.68 3.82 2darA3 PRO 20 HD3 -0.07 0.27 0.28 -0.04 3.65 4.09 2darA3 ALA 21 H -0.03 0.05 0.16 -0.55 8.40 8.03 2darA3 ALA 21 HA -0.01 0.32 0.26 -0.75 4.34 4.16 2darA3 ALA 21 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2darA3 GLY 22 H 0.03 0.45 0.13 -0.55 8.43 8.50 2darA3 GLY 22 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 2darA3 GLY 22 HA3 0.01 0.07 0.48 -0.51 4.01 4.07 2darA3 LYS 23 H -0.01 0.47 -0.81 -0.55 8.42 7.51 2darA3 LYS 23 HA 0.01 -0.03 0.30 -0.75 4.32 3.84 2darA3 LYS 23 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.80 2darA3 LYS 23 HB3 -0.07 0.16 0.03 -0.04 1.79 1.87 2darA3 LYS 23 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 2darA3 LYS 23 HG3 0.03 0.00 -0.31 -0.04 1.46 1.13 2darA3 LYS 23 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2darA3 LYS 23 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 2darA3 LYS 23 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2darA3 LYS 23 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 2darA3 ARG 24 H 0.09 0.25 -0.24 -0.55 8.46 8.01 2darA3 ARG 24 HA 0.08 0.13 0.62 -0.75 4.34 4.41 2darA3 ARG 24 HB2 0.14 0.05 -0.27 -0.04 1.90 1.77 2darA3 ARG 24 HB3 0.45 -0.03 -0.10 -0.04 1.80 2.08 2darA3 ARG 24 HG2 0.04 -0.11 -0.03 -0.04 1.67 1.53 2darA3 ARG 24 HG3 0.05 0.04 0.02 -0.04 1.67 1.75 2darA3 ARG 24 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 2darA3 ARG 24 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.02 2darA3 THR 25 H 0.04 0.09 0.02 -0.55 8.28 7.88 2darA3 THR 25 HA 0.08 0.49 1.02 -0.75 4.39 5.22 2darA3 THR 25 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 2darA3 THR 25 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2darA3 PRO 26 HA -0.18 0.10 0.37 -0.51 4.44 4.22 2darA3 PRO 26 HB2 -0.46 -0.02 -0.01 -0.04 2.28 1.74 2darA3 PRO 26 HB3 -0.34 0.05 0.02 -0.04 2.02 1.71 2darA3 PRO 26 HG2 -1.02 -0.04 -0.18 -0.04 2.03 0.75 2darA3 PRO 26 HG3 -1.56 0.04 -0.12 -0.04 2.03 0.36 2darA3 PRO 26 HD2 -0.09 0.34 -0.14 -0.04 3.68 3.76 2darA3 PRO 26 HD3 -0.05 0.00 -0.40 -0.04 3.65 3.16 2darA3 MET 27 H -0.26 0.17 0.07 -0.55 8.47 7.90 2darA3 MET 27 HA -0.18 0.19 0.72 -0.75 4.52 4.49 2darA3 MET 27 HB2 -0.17 -0.02 0.05 -0.04 2.15 1.97 2darA3 MET 27 HB3 -0.16 0.05 -0.18 -0.04 2.03 1.70 2darA3 MET 27 HG2 -0.10 0.03 -0.26 -0.04 2.63 2.26 2darA3 MET 27 HG3 -0.10 0.02 -0.10 -0.04 2.56 2.35 2darA3 MET 27 HE3 -0.04 -0.04 0.00 -0.04 2.10 1.98 2darA3 CYS 28 H -0.25 0.57 0.04 -0.55 8.50 8.32 2darA3 CYS 28 HA -0.42 0.05 0.24 -0.75 4.58 3.69 2darA3 CYS 28 HB2 -0.58 0.27 0.13 -0.04 2.97 2.75 2darA3 CYS 28 HB3 -0.14 -0.32 0.20 -0.04 2.97 2.66 2darA3 ALA 29 H -0.59 0.33 0.21 -0.55 8.40 7.79 2darA3 ALA 29 HA -0.36 0.18 0.60 -0.75 4.34 4.00 2darA3 ALA 29 HB3 -1.30 0.08 0.24 -0.04 1.41 0.39 2darA3 HIS 30 H -0.04 -0.26 -0.72 -0.55 8.41 6.85 2darA3 HIS 30 HA 0.06 0.31 0.89 -0.75 4.63 5.14 2darA3 HIS 30 HB2 0.26 0.10 -0.06 -0.04 3.26 3.53 2darA3 HIS 30 HB3 0.14 -0.20 0.05 -0.04 3.20 3.14 2darA3 HIS 30 HD2 0.13 0.05 0.00 -0.04 6.97 7.10 2darA3 HIS 30 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 2darA3 CYS 31 H 0.10 -0.15 0.07 -0.55 8.50 7.97 2darA3 CYS 31 HA -0.08 0.32 0.85 -0.75 4.58 4.92 2darA3 CYS 31 HB2 0.09 0.08 0.09 -0.04 2.97 3.20 2darA3 CYS 31 HB3 0.29 0.04 -0.01 -0.04 2.97 3.25 2darA3 ASN 32 H -0.07 -0.02 -0.04 -0.55 8.53 7.85 2darA3 ASN 32 HA -0.12 0.25 0.25 -0.75 4.76 4.38 2darA3 ASN 32 HB2 -0.08 0.00 -0.17 -0.04 2.88 2.59 2darA3 ASN 32 HB3 -0.05 0.19 -0.05 -0.04 2.79 2.84 2darA3 ASN 32 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.94 2darA3 ASN 32 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.64 2darA3 GLN 33 H -0.04 -0.13 -0.24 -0.55 8.47 7.52 2darA3 GLN 33 HA -0.01 0.23 0.86 -0.75 4.36 4.69 2darA3 GLN 33 HB2 0.16 -0.14 -0.01 -0.04 2.15 2.11 2darA3 GLN 33 HB3 0.07 0.09 -0.03 -0.04 2.02 2.10 2darA3 GLN 33 HG2 0.03 0.25 -0.33 -0.04 2.40 2.31 2darA3 GLN 33 HG3 0.09 -0.05 -0.06 -0.04 2.39 2.32 2darA3 GLN 33 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 2darA3 GLN 33 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2darA3 VAL 34 H -0.01 0.16 0.12 -0.55 8.24 7.96 2darA3 VAL 34 HA -0.06 0.17 0.40 -0.75 4.13 3.89 2darA3 VAL 34 HB -0.03 0.01 0.09 -0.04 2.12 2.16 2darA3 VAL 34 HG13 0.01 -0.03 0.08 -0.04 0.97 0.99 2darA3 VAL 34 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 2darA3 ILE 35 H -0.08 0.71 0.23 -0.55 8.25 8.56 2darA3 ILE 35 HA 0.16 -0.03 0.64 -0.75 4.18 4.19 2darA3 ILE 35 HB -0.08 0.06 -0.01 -0.04 1.89 1.82 2darA3 ILE 35 HG12 -0.44 -0.08 -0.10 -0.04 1.49 0.82 2darA3 ILE 35 HG13 -0.24 0.14 -0.02 -0.04 1.21 1.05 2darA3 ILE 35 HG23 0.25 -0.01 -0.26 -0.04 0.93 0.87 2darA3 ILE 35 HD13 -0.41 -0.04 -0.32 -0.04 0.88 0.06 2darA3 ARG 36 H 0.11 0.03 0.16 -0.55 8.46 8.21 2darA3 ARG 36 HA 0.06 0.20 0.81 -0.75 4.34 4.66 2darA3 ARG 36 HB2 0.05 -0.10 0.16 -0.04 1.90 1.96 2darA3 ARG 36 HB3 0.04 -0.00 0.03 -0.04 1.80 1.82 2darA3 ARG 36 HG2 0.04 0.05 -0.21 -0.04 1.67 1.52 2darA3 ARG 36 HG3 0.03 -0.02 0.00 -0.04 1.67 1.65 2darA3 ARG 36 HD2 0.03 0.05 -0.04 -0.04 3.22 3.21 2darA3 ARG 36 HD3 0.02 0.00 -0.07 -0.04 3.22 3.13 2darA3 GLY 37 H 0.08 -0.05 0.10 -0.55 8.43 8.02 2darA3 GLY 37 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 2darA3 GLY 37 HA3 0.05 0.02 0.39 -0.51 4.01 3.97 2darA3 PRO 38 HA -0.12 0.27 0.35 -0.51 4.44 4.43 2darA3 PRO 38 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 2darA3 PRO 38 HB3 -0.04 -0.10 0.15 -0.04 2.02 1.99 2darA3 PRO 38 HG2 0.03 -0.00 0.13 -0.04 2.03 2.15 2darA3 PRO 38 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 2darA3 PRO 38 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 2darA3 PRO 38 HD3 0.02 0.07 0.22 -0.04 3.65 3.92 2darA3 PHE 39 H -0.50 0.38 0.25 -0.55 8.34 7.92 2darA3 PHE 39 HA -0.01 0.12 0.95 -0.75 4.62 4.93 2darA3 PHE 39 HB2 -0.07 -0.05 0.10 -0.04 3.15 3.09 2darA3 PHE 39 HB3 -0.02 0.04 -0.18 -0.04 3.06 2.86 2darA3 PHE 39 HD2 -0.05 0.09 -0.41 -0.04 7.28 6.87 2darA3 PHE 39 HE2 -0.04 0.06 -0.18 -0.04 7.38 7.18 2darA3 PHE 39 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.11 2darA3 LEU 40 H 0.20 0.52 0.29 -0.55 8.37 8.84 2darA3 LEU 40 HA -0.06 0.29 0.96 -0.75 4.35 4.79 2darA3 LEU 40 HB2 -0.29 -0.07 -0.09 -0.04 1.64 1.15 2darA3 LEU 40 HB3 -0.22 0.07 -0.12 -0.04 1.64 1.32 2darA3 LEU 40 HG -0.06 -0.05 -0.16 -0.04 1.64 1.33 2darA3 LEU 40 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.57 2darA3 LEU 40 HD23 -0.52 0.05 -0.22 -0.04 0.89 0.16 2darA3 VAL 41 H 0.08 0.44 0.18 -0.55 8.24 8.39 2darA3 VAL 41 HA 0.17 0.35 1.14 -0.75 4.13 5.04 2darA3 VAL 41 HB 0.27 -0.00 -0.02 -0.04 2.12 2.32 2darA3 VAL 41 HG13 0.11 -0.01 0.19 -0.04 0.97 1.22 2darA3 VAL 41 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.89 2darA3 ALA 42 H 0.33 0.74 0.28 -0.55 8.40 9.19 2darA3 ALA 42 HA 0.16 0.14 0.74 -0.75 4.34 4.63 2darA3 ALA 42 HB3 -0.09 0.01 -0.21 -0.04 1.41 1.07 2darA3 LEU 43 H 0.18 0.17 0.09 -0.55 8.37 8.27 2darA3 LEU 43 HA 0.13 0.03 0.30 -0.75 4.35 4.05 2darA3 LEU 43 HB2 0.25 0.11 -0.31 -0.04 1.64 1.65 2darA3 LEU 43 HB3 0.17 0.05 0.14 -0.04 1.64 1.96 2darA3 LEU 43 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 2darA3 LEU 43 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 2darA3 LEU 43 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2darA3 GLY 44 H 0.12 -0.02 -0.50 -0.55 8.43 7.48 2darA3 GLY 44 HA2 0.05 -0.01 0.21 -0.51 4.01 3.76 2darA3 GLY 44 HA3 0.05 0.05 0.38 -0.51 4.01 3.99 2darA3 LYS 45 H 0.14 0.28 -0.09 -0.55 8.42 8.20 2darA3 LYS 45 HA -0.17 0.06 0.50 -0.75 4.32 3.96 2darA3 LYS 45 HB2 -0.02 0.15 -0.36 -0.04 1.87 1.60 2darA3 LYS 45 HB3 -0.26 0.00 -0.08 -0.04 1.79 1.41 2darA3 LYS 45 HG2 -0.86 -0.00 0.20 -0.04 1.46 0.75 2darA3 LYS 45 HG3 -0.34 -0.01 0.22 -0.04 1.46 1.29 2darA3 LYS 45 HD2 -0.28 0.00 0.03 -0.04 1.69 1.40 2darA3 LYS 45 HD3 -0.40 -0.04 0.09 -0.04 1.68 1.29 2darA3 LYS 45 HE2 -0.12 -0.05 0.05 -0.04 2.99 2.83 2darA3 LYS 45 HE3 -0.16 -0.01 0.10 -0.04 2.99 2.89 2darA3 SER 46 H -0.62 0.17 0.20 -0.55 8.46 7.66 2darA3 SER 46 HA -0.18 0.37 1.08 -0.75 4.49 5.00 2darA3 SER 46 HB2 -0.77 0.02 -0.02 -0.04 3.95 3.13 2darA3 SER 46 HB3 -0.57 -0.00 -0.06 -0.04 3.93 3.25 2darA3 TRP 47 H -0.03 0.47 0.32 -0.55 7.97 8.18 2darA3 TRP 47 HA -0.19 -0.12 0.62 -0.75 4.62 4.17 2darA3 TRP 47 HB2 -0.53 0.04 -0.12 -0.04 3.23 2.58 2darA3 TRP 47 HB3 -0.12 -0.06 0.07 -0.04 3.23 3.08 2darA3 TRP 47 HD1 -0.38 0.23 -0.28 -0.04 7.22 6.75 2darA3 TRP 47 HE1 -0.18 0.25 -0.29 -0.04 10.20 9.95 2darA3 TRP 47 HE3 0.04 -0.12 -0.09 -0.04 7.59 7.39 2darA3 TRP 47 HZ2 -0.05 0.06 -0.15 -0.04 7.44 7.26 2darA3 TRP 47 HZ3 0.04 0.08 -0.06 -0.04 7.13 7.15 2darA3 TRP 47 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 2darA3 HIS 48 H 0.17 0.08 0.17 -0.55 8.41 8.28 2darA3 HIS 48 HA 0.08 0.28 0.66 -0.75 4.63 4.89 2darA3 HIS 48 HB2 0.06 -0.02 0.20 -0.04 3.26 3.47 2darA3 HIS 48 HB3 0.05 -0.13 0.07 -0.04 3.20 3.15 2darA3 HIS 48 HD2 0.06 0.14 0.02 -0.04 6.97 7.14 2darA3 HIS 48 HE1 0.03 0.04 -0.06 -0.04 7.75 7.71 2darA3 PRO 49 HA 0.07 0.11 0.35 -0.51 4.44 4.47 2darA3 PRO 49 HB2 0.04 0.03 0.01 -0.04 2.28 2.31 2darA3 PRO 49 HB3 -0.03 0.06 0.03 -0.04 2.02 2.03 2darA3 PRO 49 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 2darA3 PRO 49 HG3 0.06 0.40 0.12 -0.04 2.03 2.56 2darA3 PRO 49 HD2 0.25 0.01 0.28 -0.04 3.68 4.18 2darA3 PRO 49 HD3 0.18 0.22 0.40 -0.04 3.65 4.41 2darA3 GLU 50 H 0.10 -0.06 -0.50 -0.55 8.60 7.59 2darA3 GLU 50 HA 0.05 0.24 0.77 -0.75 4.29 4.60 2darA3 GLU 50 HB2 0.00 0.05 0.05 -0.04 2.09 2.16 2darA3 GLU 50 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.93 2darA3 GLU 50 HG2 -0.06 -0.17 -0.04 -0.04 2.34 2.03 2darA3 GLU 50 HG3 -0.03 0.06 -0.29 -0.04 2.34 2.03 2darA3 GLU 51 H 0.12 -0.05 -0.22 -0.55 8.60 7.90 2darA3 GLU 51 HA -0.03 0.25 0.76 -0.75 4.29 4.52 2darA3 GLU 51 HB2 0.08 -0.14 0.12 -0.04 2.09 2.10 2darA3 GLU 51 HB3 -0.28 0.05 -0.03 -0.04 1.99 1.69 2darA3 GLU 51 HG2 -0.05 0.13 -0.09 -0.04 2.34 2.28 2darA3 GLU 51 HG3 0.03 -0.09 -0.10 -0.04 2.34 2.14 2darA3 PHE 52 H 0.22 0.49 0.09 -0.55 8.34 8.58 2darA3 PHE 52 HA -0.13 -0.01 0.29 -0.75 4.62 4.02 2darA3 PHE 52 HB2 -0.00 0.07 -0.03 -0.04 3.15 3.14 2darA3 PHE 52 HB3 -0.07 -0.06 -0.05 -0.04 3.06 2.84 2darA3 PHE 52 HD2 -0.30 -0.01 -0.24 -0.04 7.28 6.69 2darA3 PHE 52 HE2 -0.86 0.09 -0.12 -0.04 7.38 6.44 2darA3 PHE 52 HZ -1.42 -0.08 -0.21 -0.04 7.32 5.57 2darA3 ASN 53 H -0.25 0.20 0.25 -0.55 8.53 8.18 2darA3 ASN 53 HA -0.24 0.07 0.67 -0.75 4.76 4.51 2darA3 ASN 53 HB2 -0.09 -0.17 -0.43 -0.04 2.88 2.15 2darA3 ASN 53 HB3 -0.07 0.01 -0.43 -0.04 2.79 2.26 2darA3 ASN 53 HD21 -0.04 -0.04 -0.11 -0.04 7.03 6.80 2darA3 ASN 53 HD22 -0.05 -0.12 0.00 -0.04 7.74 7.53 2darA3 CYS 54 H -0.13 0.50 0.12 -0.55 8.50 8.44 2darA3 CYS 54 HA -0.19 0.16 0.41 -0.75 4.58 4.21 2darA3 CYS 54 HB2 -0.02 0.17 0.18 -0.04 2.97 3.25 2darA3 CYS 54 HB3 0.00 -0.25 0.08 -0.04 2.97 2.76 2darA3 ALA 55 H -0.04 0.15 0.33 -0.55 8.40 8.30 2darA3 ALA 55 HA -0.05 0.30 0.82 -0.75 4.34 4.65 2darA3 ALA 55 HB3 -0.13 0.03 0.11 -0.04 1.41 1.38 2darA3 HIS 56 H 0.20 -0.17 0.13 -0.55 8.41 8.03 2darA3 HIS 56 HA 0.07 0.34 0.87 -0.75 4.63 5.16 2darA3 HIS 56 HB2 0.10 0.10 0.03 -0.04 3.26 3.45 2darA3 HIS 56 HB3 0.18 -0.19 0.19 -0.04 3.20 3.34 2darA3 HIS 56 HD2 0.06 0.06 -0.01 -0.04 6.97 7.03 2darA3 HIS 56 HE1 0.16 0.03 -0.06 -0.04 7.75 7.83 2darA3 CYS 57 H 0.14 -0.05 0.13 -0.55 8.50 8.18 2darA3 CYS 57 HA -0.28 0.25 0.48 -0.75 4.58 4.28 2darA3 CYS 57 HB2 -0.00 0.11 0.09 -0.04 2.97 3.13 2darA3 CYS 57 HB3 0.11 0.01 0.09 -0.04 2.97 3.14 2darA3 LYS 58 H -0.02 -0.14 -0.74 -0.55 8.42 6.96 2darA3 LYS 58 HA -0.05 0.32 0.05 -0.75 4.32 3.88 2darA3 LYS 58 HB2 -0.04 0.11 -0.19 -0.04 1.87 1.71 2darA3 LYS 58 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 2darA3 LYS 58 HG2 -0.04 -0.02 -0.53 -0.04 1.46 0.83 2darA3 LYS 58 HG3 -0.03 0.00 -0.17 -0.04 1.46 1.23 2darA3 LYS 58 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 2darA3 LYS 58 HD3 -0.03 0.13 -0.09 -0.04 1.68 1.65 2darA3 LYS 58 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2darA3 LYS 58 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2darA3 ASN 59 H -0.03 -0.17 -0.27 -0.55 8.53 7.52 2darA3 ASN 59 HA -0.01 0.29 0.81 -0.75 4.76 5.09 2darA3 ASN 59 HB2 0.02 -0.18 -0.01 -0.04 2.88 2.67 2darA3 ASN 59 HB3 0.02 0.07 0.01 -0.04 2.79 2.84 2darA3 ASN 59 HD21 0.04 -0.09 -0.02 -0.04 7.03 6.92 2darA3 ASN 59 HD22 0.02 0.07 -0.01 -0.04 7.74 7.77 2darA3 THR 60 H 0.02 0.16 0.14 -0.55 8.28 8.06 2darA3 THR 60 HA -0.01 0.32 0.44 -0.75 4.39 4.38 2darA3 THR 60 HB 0.07 0.13 0.12 -0.04 4.32 4.59 2darA3 THR 60 HG23 0.10 -0.01 0.15 -0.04 1.22 1.42 2darA3 MET 61 H -0.16 0.59 0.09 -0.55 8.47 8.44 2darA3 MET 61 HA 0.03 0.08 0.68 -0.75 4.52 4.56 2darA3 MET 61 HB2 -1.13 0.01 -0.20 -0.04 2.15 0.80 2darA3 MET 61 HB3 -0.22 0.05 -0.07 -0.04 2.03 1.74 2darA3 MET 61 HG2 -0.10 -0.04 -0.20 -0.04 2.63 2.25 2darA3 MET 61 HG3 -0.34 0.03 -0.25 -0.04 2.56 1.96 2darA3 MET 61 HE3 -0.91 0.07 -0.30 -0.04 2.10 0.92 2darA3 ALA 62 H 0.14 0.08 -0.49 -0.55 8.40 7.58 2darA3 ALA 62 HA 0.16 0.17 0.66 -0.75 4.34 4.57 2darA3 ALA 62 HB3 -0.10 0.01 0.01 -0.04 1.41 1.28 2darA3 TYR 63 H 0.27 -0.02 0.07 -0.55 8.29 8.07 2darA3 TYR 63 HA 0.15 0.19 0.66 -0.75 4.56 4.81 2darA3 TYR 63 HB2 0.06 -0.05 0.09 -0.04 3.06 3.11 2darA3 TYR 63 HB3 0.04 0.03 0.05 -0.04 2.98 3.05 2darA3 TYR 63 HD2 0.02 -0.01 0.04 -0.04 7.15 7.17 2darA3 TYR 63 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 2darA3 ILE 64 H 0.24 -0.05 0.00 -0.55 8.25 7.89 2darA3 ILE 64 HA 0.10 0.09 0.45 -0.75 4.18 4.07 2darA3 ILE 64 HB 0.08 -0.18 0.16 -0.04 1.89 1.91 2darA3 ILE 64 HG12 0.14 0.04 0.17 -0.04 1.49 1.80 2darA3 ILE 64 HG13 0.13 0.10 -0.17 -0.04 1.21 1.23 2darA3 ILE 64 HG23 0.09 0.00 0.04 -0.04 0.93 1.02 2darA3 ILE 64 HD13 0.06 -0.05 -0.07 -0.04 0.88 0.78 2darA3 GLY 65 H 0.04 -0.06 0.14 -0.55 8.43 8.00 2darA3 GLY 65 HA2 -0.15 0.36 0.67 -0.51 4.01 4.38 2darA3 GLY 65 HA3 -0.13 -0.01 0.39 -0.51 4.01 3.76 2darA3 PHE 66 H -0.49 0.45 0.24 -0.55 8.34 7.98 2darA3 PHE 66 HA -0.02 0.04 0.35 -0.75 4.62 4.24 2darA3 PHE 66 HB2 -0.09 -0.08 -0.22 -0.04 3.15 2.72 2darA3 PHE 66 HB3 -0.10 0.15 -0.23 -0.04 3.06 2.84 2darA3 PHE 66 HD2 0.01 0.07 -0.45 -0.04 7.28 6.88 2darA3 PHE 66 HE2 0.08 -0.01 -0.13 -0.04 7.38 7.27 2darA3 PHE 66 HZ 0.03 0.03 -0.43 -0.04 7.32 6.92 2darA3 VAL 67 H 0.15 0.40 0.20 -0.55 8.24 8.44 2darA3 VAL 67 HA -0.00 0.17 0.94 -0.75 4.13 4.49 2darA3 VAL 67 HB 0.07 -0.03 0.07 -0.04 2.12 2.18 2darA3 VAL 67 HG13 -0.17 0.05 -0.13 -0.04 0.97 0.68 2darA3 VAL 67 HG23 -0.28 -0.03 -0.25 -0.04 0.95 0.36 2darA3 GLU 68 H 0.05 0.19 0.12 -0.55 8.60 8.41 2darA3 GLU 68 HA -0.01 0.21 0.68 -0.75 4.29 4.42 2darA3 GLU 68 HB2 0.05 0.00 0.00 -0.04 2.09 2.10 2darA3 GLU 68 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 2darA3 GLU 68 HG2 0.04 -0.03 -0.30 -0.04 2.34 2.01 2darA3 GLU 68 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.16 2darA3 GLU 69 H 0.00 0.77 0.37 -0.55 8.60 9.20 2darA3 GLU 69 HA 0.11 0.10 0.74 -0.75 4.29 4.49 2darA3 GLU 69 HB2 0.24 0.02 -0.27 -0.04 2.09 2.04 2darA3 GLU 69 HB3 0.44 0.02 -0.01 -0.04 1.99 2.40 2darA3 GLU 69 HG2 0.22 -0.06 0.08 -0.04 2.34 2.54 2darA3 GLU 69 HG3 0.49 0.00 -0.04 -0.04 2.34 2.76 2darA3 LYS 70 H 0.10 0.18 0.12 -0.55 8.42 8.27 2darA3 LYS 70 HA 0.06 0.05 0.32 -0.75 4.32 3.99 2darA3 LYS 70 HB2 0.12 0.05 -0.24 -0.04 1.87 1.76 2darA3 LYS 70 HB3 0.06 0.06 0.18 -0.04 1.79 2.05 2darA3 LYS 70 HG2 0.09 -0.06 0.05 -0.04 1.46 1.50 2darA3 LYS 70 HG3 0.07 0.03 -0.02 -0.04 1.46 1.49 2darA3 LYS 70 HD2 0.04 0.03 0.03 -0.04 1.69 1.74 2darA3 LYS 70 HD3 0.05 -0.01 0.05 -0.04 1.68 1.73 2darA3 LYS 70 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2darA3 LYS 70 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 2darA3 GLY 71 H 0.04 -0.02 -0.38 -0.55 8.43 7.52 2darA3 GLY 71 HA2 0.01 -0.03 0.22 -0.51 4.01 3.70 2darA3 GLY 71 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 2darA3 ALA 72 H -0.05 0.05 -0.14 -0.55 8.40 7.71 2darA3 ALA 72 HA -0.20 0.10 0.69 -0.75 4.34 4.18 2darA3 ALA 72 HB3 -0.29 0.04 -0.08 -0.04 1.41 1.03 2darA3 LEU 73 H -0.35 0.22 0.11 -0.55 8.37 7.81 2darA3 LEU 73 HA -0.18 0.35 0.84 -0.75 4.35 4.60 2darA3 LEU 73 HB2 -0.35 0.04 0.09 -0.04 1.64 1.38 2darA3 LEU 73 HB3 -0.24 -0.03 -0.14 -0.04 1.64 1.19 2darA3 LEU 73 HG -0.23 -0.02 -0.18 -0.04 1.64 1.17 2darA3 LEU 73 HD13 -0.49 0.03 -0.14 -0.04 0.93 0.28 2darA3 LEU 73 HD23 -0.07 -0.01 -0.27 -0.04 0.89 0.50 2darA3 TYR 74 H -0.00 0.74 0.34 -0.55 8.29 8.82 2darA3 TYR 74 HA 0.05 0.02 1.05 -0.75 4.56 4.93 2darA3 TYR 74 HB2 0.15 0.04 0.11 -0.04 3.06 3.31 2darA3 TYR 74 HB3 0.15 -0.07 0.03 -0.04 2.98 3.05 2darA3 TYR 74 HD2 0.10 -0.07 -0.02 -0.04 7.15 7.11 2darA3 TYR 74 HE2 0.02 0.04 -0.11 -0.04 6.85 6.76 2darA3 CYS 75 H 0.18 0.07 0.21 -0.55 8.50 8.42 2darA3 CYS 75 HA 0.12 0.34 0.42 -0.75 4.58 4.71 2darA3 CYS 75 HB2 0.09 0.05 0.10 -0.04 2.97 3.16 2darA3 CYS 75 HB3 0.07 0.14 0.12 -0.04 2.97 3.26 2darA3 GLU 76 H 0.06 0.27 -0.04 -0.55 8.60 8.35 2darA3 GLU 76 HA 0.05 0.06 0.29 -0.75 4.29 3.94 2darA3 GLU 76 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 2darA3 GLU 76 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 2darA3 GLU 76 HG2 0.03 -0.10 0.10 -0.04 2.34 2.33 2darA3 GLU 76 HG3 0.05 0.02 -0.08 -0.04 2.34 2.28 2darA3 LEU 77 H 0.10 -0.01 -0.54 -0.55 8.37 7.38 2darA3 LEU 77 HA 0.08 0.17 0.37 -0.75 4.35 4.21 2darA3 LEU 77 HB2 0.10 -0.10 0.01 -0.04 1.64 1.61 2darA3 LEU 77 HB3 0.07 0.10 -0.03 -0.04 1.64 1.75 2darA3 LEU 77 HG 0.05 0.03 -0.03 -0.04 1.64 1.65 2darA3 LEU 77 HD13 0.07 -0.03 0.00 -0.04 0.93 0.93 2darA3 LEU 77 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2darA3 CYS 78 H 0.18 0.11 -0.16 -0.55 8.50 8.08 2darA3 CYS 78 HA 0.21 0.16 0.46 -0.75 4.58 4.66 2darA3 CYS 78 HB2 0.29 -0.04 0.16 -0.04 2.97 3.34 2darA3 CYS 78 HB3 0.28 0.06 -0.00 -0.04 2.97 3.27 2darA3 TYR 79 H 0.32 0.51 -0.13 -0.55 8.29 8.44 2darA3 TYR 79 HA 0.32 0.01 0.34 -0.75 4.56 4.47 2darA3 TYR 79 HB2 0.05 0.03 -0.03 -0.04 3.06 3.07 2darA3 TYR 79 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 2darA3 TYR 79 HD2 -0.36 0.06 -0.18 -0.04 7.15 6.63 2darA3 TYR 79 HE2 -0.81 0.06 -0.08 -0.04 6.85 5.97 2darA3 GLU 80 H 0.33 0.46 -0.20 -0.55 8.60 8.65 2darA3 GLU 80 HA 0.20 -0.08 0.32 -0.75 4.29 3.98 2darA3 GLU 80 HB2 0.17 -0.04 0.13 -0.04 2.09 2.31 2darA3 GLU 80 HB3 0.10 0.09 0.03 -0.04 1.99 2.18 2darA3 GLU 80 HG2 0.05 0.10 -0.08 -0.04 2.34 2.37 2darA3 GLU 80 HG3 0.10 -0.04 0.10 -0.04 2.34 2.46 2darA3 LYS 81 H 0.08 0.10 -0.90 -0.55 8.42 7.14 2darA3 LYS 81 HA -0.10 0.10 0.44 -0.75 4.32 4.01 2darA3 LYS 81 HB2 -0.08 0.07 0.26 -0.04 1.87 2.08 2darA3 LYS 81 HB3 -0.46 -0.06 -0.04 -0.04 1.79 1.19 2darA3 LYS 81 HG2 -0.10 -0.01 0.01 -0.04 1.46 1.32 2darA3 LYS 81 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 2darA3 LYS 81 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 2darA3 LYS 81 HD3 -0.19 -0.01 -0.02 -0.04 1.68 1.42 2darA3 LYS 81 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.86 2darA3 LYS 81 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 2darA3 PHE 82 H 0.09 0.53 0.07 -0.55 8.34 8.48 2darA3 PHE 82 HA -0.15 0.13 0.59 -0.75 4.62 4.44 2darA3 PHE 82 HB2 -0.16 -0.12 0.12 -0.04 3.15 2.95 2darA3 PHE 82 HB3 -0.29 -0.00 -0.02 -0.04 3.06 2.70 2darA3 PHE 82 HD2 -0.17 0.07 -0.04 -0.04 7.28 7.10 2darA3 PHE 82 HE2 -0.27 -0.05 -0.02 -0.04 7.38 7.00 2darA3 PHE 82 HZ -0.47 -0.01 -0.04 -0.04 7.32 6.77 2darA3 PHE 83 H 0.05 0.20 0.17 -0.55 8.34 8.21 2darA3 PHE 83 HA -0.25 0.03 0.39 -0.75 4.62 4.03 2darA3 PHE 83 HB2 -1.79 0.02 0.05 -0.04 3.15 1.39 2darA3 PHE 83 HB3 -1.03 -0.01 -0.09 -0.04 3.06 1.89 2darA3 PHE 83 HD2 -0.24 -0.01 0.01 -0.04 7.28 7.00 2darA3 PHE 83 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 2darA3 PHE 83 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.31 2darA3 ALA 84 H -0.12 0.19 -0.18 -0.55 8.40 7.75 2darA3 ALA 84 HA 0.02 0.11 0.53 -0.75 4.34 4.24 2darA3 ALA 84 HB3 0.10 -0.01 0.18 -0.04 1.41 1.64 2darA3 SER 85 H -0.05 0.49 -0.72 -0.55 8.46 7.63 2darA3 SER 85 HA -0.07 0.15 0.55 -0.75 4.49 4.38 2darA3 SER 85 HB2 -0.09 -0.15 0.23 -0.04 3.95 3.90 2darA3 SER 85 HB3 -0.11 0.27 0.13 -0.04 3.93 4.18 2darA3 GLY 86 H -0.01 0.41 -0.73 -0.55 8.43 7.55 2darA3 GLY 86 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.69 2darA3 GLY 86 HA3 -0.02 0.20 0.88 -0.51 4.01 4.57 2darA3 PRO 87 HA 0.01 0.05 0.43 -0.51 4.44 4.42 2darA3 PRO 87 HB2 0.00 -0.02 -0.11 -0.04 2.28 2.11 2darA3 PRO 87 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2darA3 PRO 87 HG2 -0.01 -0.08 0.06 -0.04 2.03 1.96 2darA3 PRO 87 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 2darA3 PRO 87 HD2 -0.01 0.18 0.23 -0.04 3.68 4.04 2darA3 PRO 87 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2darA3 SER 88 H 0.01 0.14 0.09 -0.55 8.46 8.16 2darA3 SER 88 HA 0.02 0.12 0.53 -0.75 4.49 4.41 2darA3 SER 88 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 2darA3 SER 88 HB3 0.02 0.01 0.16 -0.04 3.93 4.08 2darA3 SER 89 H 0.00 0.31 0.18 -0.55 8.46 8.41 2darA3 SER 89 HA -0.00 0.03 0.29 -0.75 4.49 4.05 2darA3 SER 89 HB2 0.01 -0.04 -0.11 -0.04 3.95 3.77 2darA3 SER 89 HB3 0.01 0.17 0.08 -0.04 3.93 4.14 2darA3 GLY 90 H -0.00 0.20 -0.52 -0.55 8.43 7.56 2darA3 GLY 90 HA2 0.00 0.27 0.63 -0.51 4.01 4.40 2darA3 GLY 90 HA3 0.00 -0.00 -0.01 -0.51 4.01 3.48