============================================================================= 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 -9.179 -3.443 4.547 -99.200 -91.000 HIS 30 0.900 -9.394 5.405 -7.493 -99.200 -91.000 PHE 39 1.000 -14.955 4.637 2.695 -99.200 -91.000 TRP 47 1.040 -7.533 6.723 -1.783 -99.200 -91.000 TRP6 47 1.020 -6.299 7.713 -3.533 -99.200 -91.000 HIS 48 0.900 -14.589 2.485 -5.861 -99.200 -91.000 PHE 52 1.000 -4.888 2.448 -1.868 -99.200 -91.000 HIS 56 0.900 8.643 -0.945 -9.884 -99.200 -91.000 TYR 63 0.840 -6.159 -7.820 1.569 -99.200 -91.000 PHE 66 1.000 -1.540 3.290 2.034 -99.200 -91.000 TYR 74 0.840 6.460 4.907 -5.483 -99.200 -91.000 TYR 79 0.840 10.178 4.114 2.134 -99.200 -91.000 PHE 82 1.000 12.716 1.003 -6.454 -99.200 -91.000 PHE 83 1.000 11.755 6.399 -0.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2darA11 GLY 1 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 2darA11 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2darA11 SER 2 H -0.00 0.19 0.15 -0.55 8.46 8.25 2darA11 SER 2 HA -0.00 0.15 0.67 -0.75 4.49 4.55 2darA11 SER 2 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.81 2darA11 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 2darA11 SER 3 H -0.00 0.19 0.17 -0.55 8.46 8.28 2darA11 SER 3 HA -0.00 0.18 0.97 -0.75 4.49 4.88 2darA11 SER 3 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2darA11 SER 3 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 2darA11 GLY 4 H -0.00 0.14 0.02 -0.55 8.43 8.04 2darA11 GLY 4 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 2darA11 GLY 4 HA3 -0.00 0.16 0.64 -0.51 4.01 4.30 2darA11 SER 5 H -0.00 0.22 0.13 -0.55 8.46 8.27 2darA11 SER 5 HA -0.00 0.11 0.59 -0.75 4.49 4.43 2darA11 SER 5 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 2darA11 SER 5 HB3 -0.00 0.11 -0.21 -0.04 3.93 3.78 2darA11 SER 6 H -0.01 0.30 0.18 -0.55 8.46 8.39 2darA11 SER 6 HA -0.01 0.09 0.66 -0.75 4.49 4.48 2darA11 SER 6 HB2 -0.01 0.05 -0.17 -0.04 3.95 3.78 2darA11 SER 6 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2darA11 GLY 7 H -0.01 0.09 0.01 -0.55 8.43 7.98 2darA11 GLY 7 HA2 -0.01 0.25 0.92 -0.51 4.01 4.66 2darA11 GLY 7 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 2darA11 ASP 8 H -0.02 0.21 0.08 -0.55 8.40 8.12 2darA11 ASP 8 HA -0.02 0.12 0.67 -0.75 4.63 4.64 2darA11 ASP 8 HB2 -0.02 0.08 -0.24 -0.04 2.71 2.49 2darA11 ASP 8 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 2darA11 GLN 9 H -0.02 0.23 0.02 -0.55 8.47 8.15 2darA11 GLN 9 HA -0.04 0.21 1.01 -0.75 4.36 4.78 2darA11 GLN 9 HB2 -0.03 -0.05 -0.02 -0.04 2.15 2.01 2darA11 GLN 9 HB3 -0.02 0.02 0.23 -0.04 2.02 2.21 2darA11 GLN 9 HG2 -0.04 0.06 0.07 -0.04 2.40 2.45 2darA11 GLN 9 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 2darA11 GLN 9 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 2darA11 GLN 9 HE22 -0.03 -0.02 -0.16 -0.04 7.69 7.44 2darA11 ASP 10 H -0.05 0.21 -0.01 -0.55 8.40 8.00 2darA11 ASP 10 HA -0.03 0.23 0.81 -0.75 4.63 4.88 2darA11 ASP 10 HB2 -0.03 -0.03 -0.04 -0.04 2.71 2.57 2darA11 ASP 10 HB3 -0.02 0.02 0.18 -0.04 2.70 2.83 2darA11 THR 11 H -0.07 0.22 0.06 -0.55 8.28 7.94 2darA11 THR 11 HA -0.09 0.15 0.64 -0.75 4.39 4.34 2darA11 THR 11 HB -0.14 0.00 -0.01 -0.04 4.32 4.14 2darA11 THR 11 HG23 -0.21 -0.03 0.09 -0.04 1.22 1.03 2darA11 LEU 12 H -0.18 0.16 0.13 -0.55 8.37 7.94 2darA11 LEU 12 HA -0.10 0.10 0.38 -0.75 4.35 3.97 2darA11 LEU 12 HB2 -0.11 0.04 0.12 -0.04 1.64 1.65 2darA11 LEU 12 HB3 -0.31 -0.06 0.12 -0.04 1.64 1.36 2darA11 LEU 12 HG -0.16 -0.04 -0.27 -0.04 1.64 1.12 2darA11 LEU 12 HD13 -0.04 0.01 0.08 -0.04 0.93 0.94 2darA11 LEU 12 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2darA11 VAL 13 H -0.30 -0.08 -0.32 -0.55 8.24 6.99 2darA11 VAL 13 HA -0.24 0.04 0.33 -0.75 4.13 3.50 2darA11 VAL 13 HB -0.18 0.03 -0.01 -0.04 2.12 1.91 2darA11 VAL 13 HG13 -0.19 -0.03 -0.04 -0.04 0.97 0.66 2darA11 VAL 13 HG23 -0.28 -0.03 0.00 -0.04 0.95 0.61 2darA11 GLN 14 H -0.39 0.35 0.42 -0.55 8.47 8.30 2darA11 GLN 14 HA -0.22 0.25 1.00 -0.75 4.36 4.64 2darA11 GLN 14 HB2 -0.32 -0.03 0.11 -0.04 2.15 1.86 2darA11 GLN 14 HB3 -0.16 -0.06 0.13 -0.04 2.02 1.90 2darA11 GLN 14 HG2 -0.09 0.13 0.04 -0.04 2.40 2.44 2darA11 GLN 14 HG3 -0.08 0.11 0.01 -0.04 2.39 2.38 2darA11 GLN 14 HE21 0.01 0.08 0.05 -0.04 6.97 7.06 2darA11 GLN 14 HE22 0.05 -0.05 0.04 -0.04 7.69 7.69 2darA11 ARG 15 H -0.19 0.23 0.18 -0.55 8.46 8.13 2darA11 ARG 15 HA -0.33 0.17 0.83 -0.75 4.34 4.26 2darA11 ARG 15 HB2 -0.07 -0.05 0.02 -0.04 1.90 1.76 2darA11 ARG 15 HB3 0.01 0.11 -0.12 -0.04 1.80 1.76 2darA11 ARG 15 HG2 -0.05 0.16 -0.13 -0.04 1.67 1.61 2darA11 ARG 15 HG3 -0.18 -0.05 -0.46 -0.04 1.67 0.94 2darA11 ARG 15 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 2darA11 ARG 15 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 2darA11 ALA 16 H 0.45 0.26 0.04 -0.55 8.40 8.60 2darA11 ALA 16 HA 0.22 0.20 0.62 -0.75 4.34 4.62 2darA11 ALA 16 HB3 0.09 -0.02 -0.13 -0.04 1.41 1.32 2darA11 GLU 17 H 0.10 0.33 0.32 -0.55 8.60 8.80 2darA11 GLU 17 HA 0.09 0.01 0.41 -0.75 4.29 4.04 2darA11 GLU 17 HB2 0.06 0.03 0.21 -0.04 2.09 2.34 2darA11 GLU 17 HB3 0.04 -0.06 0.14 -0.04 1.99 2.07 2darA11 GLU 17 HG2 0.03 -0.01 0.04 -0.04 2.34 2.37 2darA11 GLU 17 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2darA11 HIS 18 H 0.18 0.10 0.22 -0.55 8.41 8.37 2darA11 HIS 18 HA -0.08 0.10 0.55 -0.75 4.63 4.45 2darA11 HIS 18 HB2 -0.02 -0.05 0.22 -0.04 3.26 3.37 2darA11 HIS 18 HB3 -0.05 -0.01 0.01 -0.04 3.20 3.11 2darA11 HIS 18 HD2 -0.00 0.24 0.09 -0.04 6.97 7.25 2darA11 HIS 18 HE1 -0.29 -0.08 -0.09 -0.04 7.75 7.25 2darA11 ILE 19 H -0.30 0.60 0.46 -0.55 8.25 8.46 2darA11 ILE 19 HA -0.21 0.13 0.79 -0.75 4.18 4.14 2darA11 ILE 19 HB -1.47 -0.05 0.21 -0.04 1.89 0.54 2darA11 ILE 19 HG12 -0.29 0.18 -0.02 -0.04 1.49 1.33 2darA11 ILE 19 HG13 -0.45 -0.08 -0.06 -0.04 1.21 0.58 2darA11 ILE 19 HG23 -0.55 0.03 -0.06 -0.04 0.93 0.31 2darA11 ILE 19 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 2darA11 PRO 20 HA -0.06 0.05 0.43 -0.51 4.44 4.35 2darA11 PRO 20 HB2 -0.03 0.08 0.10 -0.04 2.28 2.39 2darA11 PRO 20 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 2darA11 PRO 20 HG2 -0.06 -0.02 0.02 -0.04 2.03 1.94 2darA11 PRO 20 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2darA11 PRO 20 HD2 -0.13 0.05 0.24 -0.04 3.68 3.80 2darA11 PRO 20 HD3 -0.07 0.28 0.27 -0.04 3.65 4.09 2darA11 ALA 21 H -0.02 0.09 0.15 -0.55 8.40 8.08 2darA11 ALA 21 HA 0.00 0.14 0.21 -0.75 4.34 3.94 2darA11 ALA 21 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2darA11 GLY 22 H 0.03 0.22 -0.02 -0.55 8.43 8.12 2darA11 GLY 22 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 2darA11 GLY 22 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 2darA11 LYS 23 H -0.01 0.44 -0.65 -0.55 8.42 7.65 2darA11 LYS 23 HA 0.01 -0.01 0.27 -0.75 4.32 3.84 2darA11 LYS 23 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 2darA11 LYS 23 HB3 -0.06 0.15 -0.08 -0.04 1.79 1.75 2darA11 LYS 23 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 2darA11 LYS 23 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 2darA11 LYS 23 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2darA11 LYS 23 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2darA11 LYS 23 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2darA11 LYS 23 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2darA11 ARG 24 H 0.06 0.16 -0.62 -0.55 8.46 7.52 2darA11 ARG 24 HA 0.09 0.07 0.45 -0.75 4.34 4.19 2darA11 ARG 24 HB2 0.27 -0.06 -0.27 -0.04 1.90 1.79 2darA11 ARG 24 HB3 0.37 -0.05 -0.10 -0.04 1.80 1.99 2darA11 ARG 24 HG2 0.07 0.00 0.20 -0.04 1.67 1.90 2darA11 ARG 24 HG3 0.09 0.10 -0.05 -0.04 1.67 1.77 2darA11 ARG 24 HD2 0.15 -0.03 -0.06 -0.04 3.22 3.24 2darA11 ARG 24 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.17 2darA11 THR 25 H 0.05 0.11 -0.00 -0.55 8.28 7.88 2darA11 THR 25 HA 0.08 0.30 0.94 -0.75 4.39 4.96 2darA11 THR 25 HB 0.00 0.02 0.12 -0.04 4.32 4.42 2darA11 THR 25 HG23 0.06 -0.00 -0.02 -0.04 1.22 1.22 2darA11 PRO 26 HA -0.18 0.09 0.40 -0.51 4.44 4.23 2darA11 PRO 26 HB2 -0.41 0.08 -0.03 -0.04 2.28 1.88 2darA11 PRO 26 HB3 -0.29 0.04 0.05 -0.04 2.02 1.77 2darA11 PRO 26 HG2 -1.16 -0.02 -0.16 -0.04 2.03 0.65 2darA11 PRO 26 HG3 -1.11 0.04 -0.09 -0.04 2.03 0.83 2darA11 PRO 26 HD2 -0.41 0.27 -0.15 -0.04 3.68 3.34 2darA11 PRO 26 HD3 -0.12 0.02 -0.23 -0.04 3.65 3.29 2darA11 MET 27 H -0.22 0.14 0.10 -0.55 8.47 7.94 2darA11 MET 27 HA -0.19 0.05 0.44 -0.75 4.52 4.07 2darA11 MET 27 HB2 -0.14 -0.02 0.02 -0.04 2.15 1.97 2darA11 MET 27 HB3 -0.18 0.09 0.01 -0.04 2.03 1.91 2darA11 MET 27 HG2 -0.14 0.04 -0.43 -0.04 2.63 2.05 2darA11 MET 27 HG3 -0.11 -0.18 -0.50 -0.04 2.56 1.73 2darA11 MET 27 HE3 -0.06 -0.04 -0.01 -0.04 2.10 1.95 2darA11 CYS 28 H -0.24 0.64 0.03 -0.55 8.50 8.38 2darA11 CYS 28 HA -0.50 0.07 0.18 -0.75 4.58 3.58 2darA11 CYS 28 HB2 -0.22 0.34 0.18 -0.04 2.97 3.23 2darA11 CYS 28 HB3 -0.31 -0.32 0.02 -0.04 2.97 2.32 2darA11 ALA 29 H -0.77 -0.04 0.26 -0.55 8.40 7.30 2darA11 ALA 29 HA -0.46 0.30 0.89 -0.75 4.34 4.32 2darA11 ALA 29 HB3 -1.24 0.01 0.11 -0.04 1.41 0.25 2darA11 HIS 30 H -0.83 -0.12 0.19 -0.55 8.41 7.11 2darA11 HIS 30 HA -0.04 0.26 0.66 -0.75 4.63 4.76 2darA11 HIS 30 HB2 0.07 0.10 0.01 -0.04 3.26 3.40 2darA11 HIS 30 HB3 0.15 0.09 0.08 -0.04 3.20 3.47 2darA11 HIS 30 HD2 0.11 0.14 0.09 -0.04 6.97 7.26 2darA11 HIS 30 HE1 0.40 -0.10 0.24 -0.04 7.75 8.25 2darA11 CYS 31 H -0.36 -0.04 0.10 -0.55 8.50 7.66 2darA11 CYS 31 HA 0.03 0.19 0.40 -0.75 4.58 4.45 2darA11 CYS 31 HB2 0.02 0.10 0.04 -0.04 2.97 3.09 2darA11 CYS 31 HB3 0.14 -0.02 0.10 -0.04 2.97 3.15 2darA11 ASN 32 H -0.25 -0.18 -0.72 -0.55 8.53 6.84 2darA11 ASN 32 HA -0.19 0.27 -0.10 -0.75 4.76 3.98 2darA11 ASN 32 HB2 -0.07 0.16 0.05 -0.04 2.88 2.98 2darA11 ASN 32 HB3 -0.10 -0.03 0.04 -0.04 2.79 2.67 2darA11 ASN 32 HD21 -0.04 -0.03 -0.19 -0.04 7.03 6.73 2darA11 ASN 32 HD22 -0.04 0.03 -0.09 -0.04 7.74 7.59 2darA11 GLN 33 H -0.11 -0.09 -0.20 -0.55 8.47 7.52 2darA11 GLN 33 HA -0.04 0.26 0.89 -0.75 4.36 4.72 2darA11 GLN 33 HB2 0.06 -0.13 -0.08 -0.04 2.15 1.96 2darA11 GLN 33 HB3 0.01 0.08 -0.06 -0.04 2.02 2.02 2darA11 GLN 33 HG2 -0.03 0.22 -0.62 -0.04 2.40 1.93 2darA11 GLN 33 HG3 -0.01 -0.06 -0.13 -0.04 2.39 2.15 2darA11 GLN 33 HE21 -0.03 0.21 -0.09 -0.04 6.97 7.01 2darA11 GLN 33 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 2darA11 VAL 34 H -0.04 0.18 0.08 -0.55 8.24 7.92 2darA11 VAL 34 HA -0.10 0.13 0.34 -0.75 4.13 3.73 2darA11 VAL 34 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 2darA11 VAL 34 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.99 2darA11 VAL 34 HG23 -0.03 0.05 -0.20 -0.04 0.95 0.72 2darA11 ILE 35 H -0.15 0.66 0.25 -0.55 8.25 8.46 2darA11 ILE 35 HA 0.15 -0.03 0.48 -0.75 4.18 4.03 2darA11 ILE 35 HB -0.10 0.07 0.10 -0.04 1.89 1.92 2darA11 ILE 35 HG12 -1.42 -0.12 -0.06 -0.04 1.49 -0.14 2darA11 ILE 35 HG13 -0.39 0.10 0.10 -0.04 1.21 0.99 2darA11 ILE 35 HG23 0.09 -0.04 -0.26 -0.04 0.93 0.68 2darA11 ILE 35 HD13 -0.47 -0.02 -0.25 -0.04 0.88 0.09 2darA11 ARG 36 H 0.10 0.16 0.13 -0.55 8.46 8.30 2darA11 ARG 36 HA 0.04 0.16 0.63 -0.75 4.34 4.42 2darA11 ARG 36 HB2 0.05 -0.02 0.18 -0.04 1.90 2.06 2darA11 ARG 36 HB3 0.03 -0.02 0.22 -0.04 1.80 1.99 2darA11 ARG 36 HG2 0.02 0.04 -0.08 -0.04 1.67 1.60 2darA11 ARG 36 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 2darA11 ARG 36 HD2 0.01 -0.02 0.03 -0.04 3.22 3.21 2darA11 ARG 36 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2darA11 GLY 37 H 0.09 0.49 -0.53 -0.55 8.43 7.94 2darA11 GLY 37 HA2 0.05 -0.09 0.33 -0.51 4.01 3.79 2darA11 GLY 37 HA3 0.06 0.09 0.43 -0.51 4.01 4.08 2darA11 PRO 38 HA -0.13 0.33 0.31 -0.51 4.44 4.44 2darA11 PRO 38 HB2 -0.06 0.04 0.00 -0.04 2.28 2.22 2darA11 PRO 38 HB3 -0.05 -0.13 0.13 -0.04 2.02 1.93 2darA11 PRO 38 HG2 0.03 0.00 0.12 -0.04 2.03 2.13 2darA11 PRO 38 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 2darA11 PRO 38 HD2 0.05 0.10 0.19 -0.04 3.68 3.97 2darA11 PRO 38 HD3 0.02 0.05 0.20 -0.04 3.65 3.87 2darA11 PHE 39 H -0.51 0.36 0.31 -0.55 8.34 7.95 2darA11 PHE 39 HA -0.08 0.13 0.92 -0.75 4.62 4.83 2darA11 PHE 39 HB2 -0.15 -0.09 0.10 -0.04 3.15 2.96 2darA11 PHE 39 HB3 -0.14 0.04 -0.16 -0.04 3.06 2.76 2darA11 PHE 39 HD2 -0.07 0.10 -0.28 -0.04 7.28 6.98 2darA11 PHE 39 HE2 -0.04 -0.01 -0.23 -0.04 7.38 7.05 2darA11 PHE 39 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.10 2darA11 LEU 40 H 0.20 0.49 0.32 -0.55 8.37 8.83 2darA11 LEU 40 HA -0.05 0.35 0.99 -0.75 4.35 4.88 2darA11 LEU 40 HB2 -0.32 -0.10 -0.03 -0.04 1.64 1.15 2darA11 LEU 40 HB3 -0.16 0.09 -0.10 -0.04 1.64 1.43 2darA11 LEU 40 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 2darA11 LEU 40 HD13 -0.12 -0.01 -0.20 -0.04 0.93 0.56 2darA11 LEU 40 HD23 -0.43 0.04 -0.18 -0.04 0.89 0.29 2darA11 VAL 41 H 0.10 0.46 0.15 -0.55 8.24 8.41 2darA11 VAL 41 HA 0.23 0.32 1.02 -0.75 4.13 4.95 2darA11 VAL 41 HB 0.34 0.00 -0.03 -0.04 2.12 2.39 2darA11 VAL 41 HG13 0.11 -0.00 0.16 -0.04 0.97 1.20 2darA11 VAL 41 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.89 2darA11 ALA 42 H 0.28 0.94 0.38 -0.55 8.40 9.45 2darA11 ALA 42 HA 0.17 0.09 0.59 -0.75 4.34 4.44 2darA11 ALA 42 HB3 0.08 0.00 -0.24 -0.04 1.41 1.22 2darA11 LEU 43 H 0.19 0.18 0.09 -0.55 8.37 8.29 2darA11 LEU 43 HA 0.15 0.04 0.29 -0.75 4.35 4.07 2darA11 LEU 43 HB2 0.22 0.11 -0.42 -0.04 1.64 1.52 2darA11 LEU 43 HB3 0.22 0.05 0.14 -0.04 1.64 2.00 2darA11 LEU 43 HG 0.07 -0.02 -0.10 -0.04 1.64 1.56 2darA11 LEU 43 HD13 0.13 0.00 0.02 -0.04 0.93 1.05 2darA11 LEU 43 HD23 0.06 -0.04 -0.21 -0.04 0.89 0.66 2darA11 GLY 44 H 0.14 -0.07 -0.65 -0.55 8.43 7.30 2darA11 GLY 44 HA2 0.08 -0.02 0.21 -0.51 4.01 3.76 2darA11 GLY 44 HA3 0.08 0.09 0.45 -0.51 4.01 4.11 2darA11 LYS 45 H 0.18 0.16 -0.00 -0.55 8.42 8.20 2darA11 LYS 45 HA -0.09 0.04 0.39 -0.75 4.32 3.90 2darA11 LYS 45 HB2 0.02 0.18 -0.44 -0.04 1.87 1.59 2darA11 LYS 45 HB3 -0.15 -0.02 -0.15 -0.04 1.79 1.43 2darA11 LYS 45 HG2 -0.61 0.02 0.10 -0.04 1.46 0.92 2darA11 LYS 45 HG3 -0.25 -0.00 0.19 -0.04 1.46 1.35 2darA11 LYS 45 HD2 -0.27 -0.04 -0.01 -0.04 1.69 1.33 2darA11 LYS 45 HD3 -0.34 0.00 0.06 -0.04 1.68 1.37 2darA11 LYS 45 HE2 -0.07 0.22 0.11 -0.04 2.99 3.22 2darA11 LYS 45 HE3 -0.08 -0.05 0.04 -0.04 2.99 2.86 2darA11 SER 46 H -0.41 0.20 0.13 -0.55 8.46 7.83 2darA11 SER 46 HA 0.02 0.35 0.99 -0.75 4.49 5.09 2darA11 SER 46 HB2 -0.73 0.01 -0.07 -0.04 3.95 3.11 2darA11 SER 46 HB3 -0.55 -0.02 -0.08 -0.04 3.93 3.24 2darA11 TRP 47 H 0.12 0.50 0.35 -0.55 7.97 8.39 2darA11 TRP 47 HA -0.09 -0.08 0.80 -0.75 4.62 4.50 2darA11 TRP 47 HB2 -0.61 0.06 -0.05 -0.04 3.23 2.60 2darA11 TRP 47 HB3 0.09 -0.09 0.10 -0.04 3.23 3.29 2darA11 TRP 47 HD1 -0.28 0.26 -0.20 -0.04 7.22 6.96 2darA11 TRP 47 HE1 -0.10 0.30 -0.27 -0.04 10.20 10.09 2darA11 TRP 47 HE3 0.32 -0.10 0.01 -0.04 7.59 7.79 2darA11 TRP 47 HZ2 0.00 0.07 -0.16 -0.04 7.44 7.31 2darA11 TRP 47 HZ3 0.13 0.01 -0.06 -0.04 7.13 7.17 2darA11 TRP 47 HH2 0.05 0.02 -0.10 -0.04 7.19 7.12 2darA11 HIS 48 H 0.48 0.03 0.22 -0.55 8.41 8.60 2darA11 HIS 48 HA 0.12 0.31 0.66 -0.75 4.63 4.97 2darA11 HIS 48 HB2 0.37 -0.07 0.26 -0.04 3.26 3.78 2darA11 HIS 48 HB3 0.16 -0.14 0.10 -0.04 3.20 3.27 2darA11 HIS 48 HD2 0.06 0.13 0.03 -0.04 6.97 7.15 2darA11 HIS 48 HE1 -0.06 0.08 -0.11 -0.04 7.75 7.62 2darA11 PRO 49 HA 0.08 0.11 0.33 -0.51 4.44 4.45 2darA11 PRO 49 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2darA11 PRO 49 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 2darA11 PRO 49 HG2 0.10 -0.02 -0.00 -0.04 2.03 2.07 2darA11 PRO 49 HG3 0.04 0.25 0.04 -0.04 2.03 2.32 2darA11 PRO 49 HD2 0.31 0.02 0.27 -0.04 3.68 4.24 2darA11 PRO 49 HD3 0.11 0.23 0.38 -0.04 3.65 4.32 2darA11 GLU 50 H 0.20 -0.17 -0.80 -0.55 8.60 7.29 2darA11 GLU 50 HA 0.08 0.25 0.82 -0.75 4.29 4.68 2darA11 GLU 50 HB2 0.04 -0.10 0.01 -0.04 2.09 2.01 2darA11 GLU 50 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 2darA11 GLU 50 HG2 0.05 0.08 -0.09 -0.04 2.34 2.33 2darA11 GLU 50 HG3 0.07 -0.05 -0.15 -0.04 2.34 2.17 2darA11 GLU 51 H 0.20 -0.11 -0.03 -0.55 8.60 8.12 2darA11 GLU 51 HA 0.03 0.21 0.59 -0.75 4.29 4.37 2darA11 GLU 51 HB2 0.21 -0.14 0.18 -0.04 2.09 2.30 2darA11 GLU 51 HB3 -0.19 0.04 0.01 -0.04 1.99 1.81 2darA11 GLU 51 HG2 0.05 0.10 -0.00 -0.04 2.34 2.45 2darA11 GLU 51 HG3 0.09 -0.03 -0.06 -0.04 2.34 2.30 2darA11 PHE 52 H 0.27 0.35 0.06 -0.55 8.34 8.48 2darA11 PHE 52 HA -0.12 -0.04 0.30 -0.75 4.62 4.01 2darA11 PHE 52 HB2 0.07 0.10 -0.01 -0.04 3.15 3.27 2darA11 PHE 52 HB3 -0.05 -0.05 -0.05 -0.04 3.06 2.87 2darA11 PHE 52 HD2 -0.24 -0.04 -0.20 -0.04 7.28 6.76 2darA11 PHE 52 HE2 -0.97 0.07 -0.10 -0.04 7.38 6.34 2darA11 PHE 52 HZ -1.85 -0.08 -0.19 -0.04 7.32 5.15 2darA11 ASN 53 H -0.25 0.17 0.28 -0.55 8.53 8.18 2darA11 ASN 53 HA -0.23 0.05 0.70 -0.75 4.76 4.53 2darA11 ASN 53 HB2 -0.09 0.06 -0.03 -0.04 2.88 2.78 2darA11 ASN 53 HB3 -0.08 -0.17 -0.24 -0.04 2.79 2.26 2darA11 ASN 53 HD21 -0.03 -0.06 -0.07 -0.04 7.03 6.83 2darA11 ASN 53 HD22 0.00 0.08 -0.10 -0.04 7.74 7.68 2darA11 CYS 54 H -0.12 0.28 0.14 -0.55 8.50 8.25 2darA11 CYS 54 HA -0.19 0.24 0.50 -0.75 4.58 4.37 2darA11 CYS 54 HB2 -0.02 0.15 0.19 -0.04 2.97 3.25 2darA11 CYS 54 HB3 0.02 -0.27 0.11 -0.04 2.97 2.79 2darA11 ALA 55 H -0.07 0.10 0.31 -0.55 8.40 8.20 2darA11 ALA 55 HA -0.05 0.30 0.87 -0.75 4.34 4.71 2darA11 ALA 55 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 2darA11 HIS 56 H 0.21 -0.18 0.17 -0.55 8.41 8.07 2darA11 HIS 56 HA 0.09 0.34 0.88 -0.75 4.63 5.18 2darA11 HIS 56 HB2 0.21 0.09 0.04 -0.04 3.26 3.56 2darA11 HIS 56 HB3 0.25 -0.20 0.20 -0.04 3.20 3.40 2darA11 HIS 56 HD2 0.16 -0.11 -0.09 -0.04 6.97 6.89 2darA11 HIS 56 HE1 0.13 0.04 -0.03 -0.04 7.75 7.85 2darA11 CYS 57 H 0.23 -0.06 0.15 -0.55 8.50 8.27 2darA11 CYS 57 HA -0.07 0.25 0.51 -0.75 4.58 4.52 2darA11 CYS 57 HB2 0.06 0.11 0.08 -0.04 2.97 3.18 2darA11 CYS 57 HB3 0.19 0.00 0.09 -0.04 2.97 3.21 2darA11 LYS 58 H 0.02 -0.16 -0.61 -0.55 8.42 7.11 2darA11 LYS 58 HA -0.04 0.20 0.10 -0.75 4.32 3.83 2darA11 LYS 58 HB2 -0.03 0.11 -0.14 -0.04 1.87 1.77 2darA11 LYS 58 HB3 -0.03 0.02 0.05 -0.04 1.79 1.80 2darA11 LYS 58 HG2 -0.03 -0.09 -0.63 -0.04 1.46 0.67 2darA11 LYS 58 HG3 -0.03 0.02 -0.19 -0.04 1.46 1.22 2darA11 LYS 58 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.55 2darA11 LYS 58 HD3 -0.03 0.09 -0.12 -0.04 1.68 1.59 2darA11 LYS 58 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2darA11 LYS 58 HE3 -0.01 0.09 -0.03 -0.04 2.99 2.99 2darA11 ASN 59 H -0.01 -0.16 -0.19 -0.55 8.53 7.63 2darA11 ASN 59 HA 0.01 0.30 0.92 -0.75 4.76 5.24 2darA11 ASN 59 HB2 0.03 -0.17 -0.03 -0.04 2.88 2.66 2darA11 ASN 59 HB3 0.04 0.05 0.02 -0.04 2.79 2.85 2darA11 ASN 59 HD21 0.02 -0.01 0.09 -0.04 7.03 7.08 2darA11 ASN 59 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2darA11 THR 60 H 0.04 0.17 0.14 -0.55 8.28 8.08 2darA11 THR 60 HA 0.01 0.24 0.41 -0.75 4.39 4.30 2darA11 THR 60 HB 0.09 0.12 0.15 -0.04 4.32 4.64 2darA11 THR 60 HG23 0.16 -0.01 0.15 -0.04 1.22 1.48 2darA11 MET 61 H -0.12 0.57 0.16 -0.55 8.47 8.54 2darA11 MET 61 HA 0.03 0.09 0.72 -0.75 4.52 4.60 2darA11 MET 61 HB2 -0.92 0.03 -0.22 -0.04 2.15 1.01 2darA11 MET 61 HB3 -0.34 0.03 -0.04 -0.04 2.03 1.64 2darA11 MET 61 HG2 -0.08 -0.02 -0.17 -0.04 2.63 2.32 2darA11 MET 61 HG3 -0.27 -0.01 -0.17 -0.04 2.56 2.07 2darA11 MET 61 HE3 -0.73 0.04 -0.31 -0.04 2.10 1.06 2darA11 ALA 62 H 0.08 0.06 -0.46 -0.55 8.40 7.53 2darA11 ALA 62 HA 0.19 0.18 0.72 -0.75 4.34 4.68 2darA11 ALA 62 HB3 -0.27 0.01 0.01 -0.04 1.41 1.12 2darA11 TYR 63 H 0.10 -0.03 0.06 -0.55 8.29 7.87 2darA11 TYR 63 HA 0.11 0.19 0.67 -0.75 4.56 4.78 2darA11 TYR 63 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 2darA11 TYR 63 HB3 0.03 0.03 0.05 -0.04 2.98 3.04 2darA11 TYR 63 HD2 0.04 0.01 0.03 -0.04 7.15 7.19 2darA11 TYR 63 HE2 0.08 0.02 0.00 -0.04 6.85 6.91 2darA11 ILE 64 H 0.23 -0.03 0.03 -0.55 8.25 7.92 2darA11 ILE 64 HA 0.09 0.10 0.48 -0.75 4.18 4.09 2darA11 ILE 64 HB 0.07 -0.18 0.17 -0.04 1.89 1.91 2darA11 ILE 64 HG12 0.14 0.06 0.17 -0.04 1.49 1.81 2darA11 ILE 64 HG13 0.12 0.13 -0.16 -0.04 1.21 1.26 2darA11 ILE 64 HG23 0.09 0.00 0.05 -0.04 0.93 1.03 2darA11 ILE 64 HD13 0.07 -0.05 -0.02 -0.04 0.88 0.83 2darA11 GLY 65 H 0.02 -0.04 0.16 -0.55 8.43 8.01 2darA11 GLY 65 HA2 -0.22 0.36 0.66 -0.51 4.01 4.31 2darA11 GLY 65 HA3 -0.16 -0.03 0.40 -0.51 4.01 3.71 2darA11 PHE 66 H -0.57 0.41 0.33 -0.55 8.34 7.96 2darA11 PHE 66 HA -0.00 0.09 0.38 -0.75 4.62 4.34 2darA11 PHE 66 HB2 -0.10 -0.09 -0.20 -0.04 3.15 2.72 2darA11 PHE 66 HB3 -0.13 0.12 -0.26 -0.04 3.06 2.75 2darA11 PHE 66 HD2 0.01 0.07 -0.39 -0.04 7.28 6.94 2darA11 PHE 66 HE2 0.10 -0.04 -0.11 -0.04 7.38 7.29 2darA11 PHE 66 HZ 0.03 0.01 -0.35 -0.04 7.32 6.97 2darA11 VAL 67 H 0.22 0.30 0.22 -0.55 8.24 8.42 2darA11 VAL 67 HA 0.08 0.17 0.90 -0.75 4.13 4.52 2darA11 VAL 67 HB 0.33 -0.02 0.09 -0.04 2.12 2.48 2darA11 VAL 67 HG13 0.08 0.03 -0.15 -0.04 0.97 0.89 2darA11 VAL 67 HG23 -0.25 0.03 -0.26 -0.04 0.95 0.43 2darA11 GLU 68 H 0.12 0.19 0.10 -0.55 8.60 8.47 2darA11 GLU 68 HA 0.07 0.18 0.62 -0.75 4.29 4.41 2darA11 GLU 68 HB2 0.08 0.00 -0.03 -0.04 2.09 2.11 2darA11 GLU 68 HB3 0.10 0.03 0.14 -0.04 1.99 2.22 2darA11 GLU 68 HG2 0.09 -0.01 -0.28 -0.04 2.34 2.09 2darA11 GLU 68 HG3 0.07 -0.11 -0.12 -0.04 2.34 2.14 2darA11 GLU 69 H 0.14 0.53 0.23 -0.55 8.60 8.95 2darA11 GLU 69 HA 0.16 0.09 0.75 -0.75 4.29 4.53 2darA11 GLU 69 HB2 0.32 0.03 -0.21 -0.04 2.09 2.18 2darA11 GLU 69 HB3 0.46 0.04 0.04 -0.04 1.99 2.49 2darA11 GLU 69 HG2 0.27 0.00 -0.08 -0.04 2.34 2.49 2darA11 GLU 69 HG3 0.18 0.03 -0.28 -0.04 2.34 2.23 2darA11 LYS 70 H 0.10 0.18 0.09 -0.55 8.42 8.24 2darA11 LYS 70 HA 0.07 0.04 0.31 -0.75 4.32 3.99 2darA11 LYS 70 HB2 0.10 0.11 -0.31 -0.04 1.87 1.73 2darA11 LYS 70 HB3 0.06 0.05 0.21 -0.04 1.79 2.06 2darA11 LYS 70 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 2darA11 LYS 70 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 2darA11 LYS 70 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2darA11 LYS 70 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2darA11 LYS 70 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 2darA11 LYS 70 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 2darA11 GLY 71 H 0.07 -0.01 -0.25 -0.55 8.43 7.70 2darA11 GLY 71 HA2 0.06 -0.02 0.22 -0.51 4.01 3.75 2darA11 GLY 71 HA3 0.05 0.12 0.40 -0.51 4.01 4.06 2darA11 ALA 72 H 0.02 -0.10 -0.23 -0.55 8.40 7.54 2darA11 ALA 72 HA -0.18 0.09 0.59 -0.75 4.34 4.09 2darA11 ALA 72 HB3 -0.19 0.09 -0.06 -0.04 1.41 1.21 2darA11 LEU 73 H -0.31 0.22 0.07 -0.55 8.37 7.80 2darA11 LEU 73 HA -0.12 0.28 0.66 -0.75 4.35 4.41 2darA11 LEU 73 HB2 -0.38 0.07 0.09 -0.04 1.64 1.38 2darA11 LEU 73 HB3 -0.29 -0.02 -0.14 -0.04 1.64 1.14 2darA11 LEU 73 HG -0.24 -0.02 -0.13 -0.04 1.64 1.21 2darA11 LEU 73 HD13 -0.67 0.02 -0.14 -0.04 0.93 0.10 2darA11 LEU 73 HD23 -0.10 0.01 -0.27 -0.04 0.89 0.50 2darA11 TYR 74 H 0.12 0.72 0.38 -0.55 8.29 8.96 2darA11 TYR 74 HA 0.08 0.01 1.06 -0.75 4.56 4.95 2darA11 TYR 74 HB2 0.24 0.05 0.11 -0.04 3.06 3.42 2darA11 TYR 74 HB3 0.20 -0.08 0.03 -0.04 2.98 3.09 2darA11 TYR 74 HD2 0.15 -0.05 0.01 -0.04 7.15 7.22 2darA11 TYR 74 HE2 0.04 0.08 -0.05 -0.04 6.85 6.88 2darA11 CYS 75 H 0.18 0.05 0.20 -0.55 8.50 8.38 2darA11 CYS 75 HA 0.13 0.42 0.44 -0.75 4.58 4.81 2darA11 CYS 75 HB2 0.09 0.02 0.12 -0.04 2.97 3.15 2darA11 CYS 75 HB3 0.07 0.13 0.12 -0.04 2.97 3.26 2darA11 GLU 76 H 0.05 0.27 -0.03 -0.55 8.60 8.34 2darA11 GLU 76 HA 0.02 0.07 0.28 -0.75 4.29 3.90 2darA11 GLU 76 HB2 -0.01 0.10 0.01 -0.04 2.09 2.14 2darA11 GLU 76 HB3 -0.05 0.03 0.10 -0.04 1.99 2.03 2darA11 GLU 76 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 2darA11 GLU 76 HG3 0.04 -0.16 0.12 -0.04 2.34 2.30 2darA11 LEU 77 H 0.08 0.01 -0.45 -0.55 8.37 7.46 2darA11 LEU 77 HA 0.05 0.16 0.35 -0.75 4.35 4.15 2darA11 LEU 77 HB2 0.08 -0.16 0.07 -0.04 1.64 1.59 2darA11 LEU 77 HB3 0.04 0.11 -0.03 -0.04 1.64 1.72 2darA11 LEU 77 HG 0.05 -0.10 0.01 -0.04 1.64 1.56 2darA11 LEU 77 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 2darA11 LEU 77 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 2darA11 CYS 78 H 0.15 0.00 -0.09 -0.55 8.50 8.01 2darA11 CYS 78 HA 0.04 0.11 0.33 -0.75 4.58 4.31 2darA11 CYS 78 HB2 0.31 -0.05 0.13 -0.04 2.97 3.32 2darA11 CYS 78 HB3 0.30 0.08 -0.00 -0.04 2.97 3.32 2darA11 TYR 79 H 0.32 0.51 -0.31 -0.55 8.29 8.26 2darA11 TYR 79 HA 0.41 0.01 0.33 -0.75 4.56 4.55 2darA11 TYR 79 HB2 0.14 0.03 -0.07 -0.04 3.06 3.12 2darA11 TYR 79 HB3 0.07 0.02 0.04 -0.04 2.98 3.08 2darA11 TYR 79 HD2 -0.07 0.05 -0.27 -0.04 7.15 6.82 2darA11 TYR 79 HE2 -0.55 0.05 -0.08 -0.04 6.85 6.23 2darA11 GLU 80 H 0.32 0.54 -0.05 -0.55 8.60 8.87 2darA11 GLU 80 HA 0.29 -0.11 0.34 -0.75 4.29 4.05 2darA11 GLU 80 HB2 0.12 -0.08 0.14 -0.04 2.09 2.23 2darA11 GLU 80 HB3 0.08 0.09 0.12 -0.04 1.99 2.24 2darA11 GLU 80 HG2 0.04 0.13 -0.18 -0.04 2.34 2.30 2darA11 GLU 80 HG3 0.08 -0.03 0.07 -0.04 2.34 2.41 2darA11 LYS 81 H 0.03 0.40 -0.56 -0.55 8.42 7.73 2darA11 LYS 81 HA -0.13 0.03 0.32 -0.75 4.32 3.78 2darA11 LYS 81 HB2 -0.28 0.06 0.18 -0.04 1.87 1.79 2darA11 LYS 81 HB3 -0.63 -0.05 -0.06 -0.04 1.79 1.01 2darA11 LYS 81 HG2 -0.14 0.00 -0.02 -0.04 1.46 1.27 2darA11 LYS 81 HG3 -0.08 0.05 -0.08 -0.04 1.46 1.30 2darA11 LYS 81 HD2 -0.16 -0.10 -0.10 -0.04 1.69 1.29 2darA11 LYS 81 HD3 -0.24 0.02 -0.05 -0.04 1.68 1.37 2darA11 LYS 81 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2darA11 LYS 81 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 2darA11 PHE 82 H -0.09 0.54 0.01 -0.55 8.34 8.25 2darA11 PHE 82 HA -0.16 0.10 0.62 -0.75 4.62 4.43 2darA11 PHE 82 HB2 -0.32 -0.08 0.16 -0.04 3.15 2.86 2darA11 PHE 82 HB3 -0.38 -0.02 -0.01 -0.04 3.06 2.62 2darA11 PHE 82 HD2 -0.22 0.03 -0.04 -0.04 7.28 7.02 2darA11 PHE 82 HE2 -0.33 -0.07 -0.02 -0.04 7.38 6.92 2darA11 PHE 82 HZ -0.49 -0.02 -0.03 -0.04 7.32 6.74 2darA11 PHE 83 H -0.01 0.28 0.19 -0.55 8.34 8.24 2darA11 PHE 83 HA -0.20 0.01 0.38 -0.75 4.62 4.06 2darA11 PHE 83 HB2 -1.10 0.02 -0.03 -0.04 3.15 2.01 2darA11 PHE 83 HB3 -0.47 -0.01 -0.07 -0.04 3.06 2.46 2darA11 PHE 83 HD2 -0.57 -0.01 0.04 -0.04 7.28 6.69 2darA11 PHE 83 HE2 -0.14 -0.01 -0.04 -0.04 7.38 7.15 2darA11 PHE 83 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 2darA11 ALA 84 H 0.17 0.09 -0.14 -0.55 8.40 7.97 2darA11 ALA 84 HA 0.10 0.07 0.53 -0.75 4.34 4.27 2darA11 ALA 84 HB3 0.14 -0.05 0.18 -0.04 1.41 1.64 2darA11 SER 85 H 0.01 0.49 -0.71 -0.55 8.46 7.69 2darA11 SER 85 HA -0.03 0.09 0.65 -0.75 4.49 4.44 2darA11 SER 85 HB2 -0.04 -0.18 0.16 -0.04 3.95 3.85 2darA11 SER 85 HB3 -0.05 0.23 0.14 -0.04 3.93 4.20 2darA11 GLY 86 H -0.03 0.06 0.15 -0.55 8.43 8.07 2darA11 GLY 86 HA2 -0.00 0.08 0.44 -0.51 4.01 4.02 2darA11 GLY 86 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 2darA11 PRO 87 HA -0.01 0.07 0.48 -0.51 4.44 4.47 2darA11 PRO 87 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 2darA11 PRO 87 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2darA11 PRO 87 HG2 -0.00 -0.01 0.16 -0.04 2.03 2.14 2darA11 PRO 87 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 2darA11 PRO 87 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2darA11 PRO 87 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2darA11 SER 88 H -0.01 0.22 0.26 -0.55 8.46 8.39 2darA11 SER 88 HA -0.01 0.13 0.86 -0.75 4.49 4.71 2darA11 SER 88 HB2 -0.01 0.06 0.03 -0.04 3.95 3.98 2darA11 SER 88 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 2darA11 SER 89 H -0.01 0.09 0.13 -0.55 8.46 8.13 2darA11 SER 89 HA -0.01 0.11 0.61 -0.75 4.49 4.45 2darA11 SER 89 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 2darA11 SER 89 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2darA11 GLY 90 H -0.01 0.04 0.07 -0.55 8.43 7.98 2darA11 GLY 90 HA2 -0.01 0.12 0.16 -0.51 4.01 3.77 2darA11 GLY 90 HA3 -0.01 0.03 0.20 -0.51 4.01 3.72