============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 16 1.000 -3.986 -10.677 3.688 -99.200 -91.000 HIS 17 0.900 -10.455 -13.767 7.577 -99.200 -91.000 TYR 19 0.840 -7.787 -14.482 -3.637 -99.200 -91.000 HIS 27 0.900 -5.400 -14.684 7.669 -99.200 -91.000 PHE 70 1.000 -1.974 -6.475 5.452 -99.200 -91.000 TYR 73 0.840 -4.385 -7.976 -0.505 -99.200 -91.000 PHE 76 1.000 -3.220 -7.097 -5.911 -99.200 -91.000 TYR 84 0.840 -8.156 -0.056 -11.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a03A13 MET 1 HA 0.01 -0.11 0.14 -0.75 4.52 3.80 1a03A13 MET 1 HB2 0.00 0.05 -0.04 -0.04 2.15 2.12 1a03A13 MET 1 HB3 0.01 -0.09 -0.01 -0.04 2.03 1.90 1a03A13 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 1a03A13 MET 1 HG3 0.01 0.02 0.00 -0.04 2.56 2.54 1a03A13 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1a03A13 ALA 2 H 0.01 -0.00 -0.07 -0.55 8.40 7.78 1a03A13 ALA 2 HA 0.00 0.18 0.50 -0.75 4.34 4.27 1a03A13 ALA 2 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1a03A13 SER 3 H 0.01 0.07 0.03 -0.55 8.46 8.02 1a03A13 SER 3 HA 0.01 0.07 0.41 -0.75 4.49 4.23 1a03A13 SER 3 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 1a03A13 SER 3 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1a03A13 PRO 4 HA 0.02 0.08 0.23 -0.51 4.44 4.25 1a03A13 PRO 4 HB2 0.02 0.01 0.19 -0.04 2.28 2.46 1a03A13 PRO 4 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1a03A13 PRO 4 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1a03A13 PRO 4 HG3 0.01 0.12 0.06 -0.04 2.03 2.18 1a03A13 PRO 4 HD2 0.01 0.07 0.13 -0.04 3.68 3.84 1a03A13 PRO 4 HD3 0.01 0.19 0.14 -0.04 3.65 3.96 1a03A13 LEU 5 H 0.02 0.61 -0.21 -0.55 8.37 8.24 1a03A13 LEU 5 HA 0.02 0.14 0.43 -0.75 4.35 4.19 1a03A13 LEU 5 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 1a03A13 LEU 5 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 1a03A13 LEU 5 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 1a03A13 LEU 5 HD13 0.01 0.02 -0.11 -0.04 0.93 0.82 1a03A13 LEU 5 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1a03A13 ASP 6 H 0.02 0.22 0.10 -0.55 8.40 8.19 1a03A13 ASP 6 HA 0.03 0.08 0.39 -0.75 4.63 4.38 1a03A13 ASP 6 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1a03A13 ASP 6 HB3 0.02 0.02 0.10 -0.04 2.70 2.79 1a03A13 GLN 7 H 0.03 0.03 -0.42 -0.55 8.47 7.56 1a03A13 GLN 7 HA 0.03 0.06 0.43 -0.75 4.36 4.12 1a03A13 GLN 7 HB2 0.03 0.08 0.07 -0.04 2.15 2.29 1a03A13 GLN 7 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 1a03A13 GLN 7 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 1a03A13 GLN 7 HG3 0.02 -0.08 0.01 -0.04 2.39 2.30 1a03A13 GLN 7 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1a03A13 GLN 7 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1a03A13 ALA 8 H 0.03 0.49 -0.24 -0.55 8.40 8.13 1a03A13 ALA 8 HA 0.05 0.00 0.40 -0.75 4.34 4.04 1a03A13 ALA 8 HB3 0.04 0.03 0.16 -0.04 1.41 1.59 1a03A13 ILE 9 H 0.05 0.62 0.01 -0.55 8.25 8.38 1a03A13 ILE 9 HA 0.09 0.01 0.42 -0.75 4.18 3.94 1a03A13 ILE 9 HB 0.05 0.05 0.17 -0.04 1.89 2.12 1a03A13 ILE 9 HG12 0.04 0.16 0.02 -0.04 1.49 1.67 1a03A13 ILE 9 HG13 0.04 -0.03 -0.02 -0.04 1.21 1.16 1a03A13 ILE 9 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 1a03A13 ILE 9 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 1a03A13 GLY 10 H 0.06 0.70 -0.09 -0.55 8.43 8.55 1a03A13 GLY 10 HA2 0.06 -0.02 0.35 -0.51 4.01 3.88 1a03A13 GLY 10 HA3 0.05 0.07 0.32 -0.51 4.01 3.95 1a03A13 LEU 11 H 0.07 0.73 -0.03 -0.55 8.37 8.59 1a03A13 LEU 11 HA 0.09 -0.02 0.41 -0.75 4.35 4.07 1a03A13 LEU 11 HB2 0.06 0.12 0.16 -0.04 1.64 1.94 1a03A13 LEU 11 HB3 0.08 0.05 0.14 -0.04 1.64 1.87 1a03A13 LEU 11 HG 0.06 0.00 -0.00 -0.04 1.64 1.66 1a03A13 LEU 11 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.91 1a03A13 LEU 11 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1a03A13 LEU 12 H 0.12 0.72 -0.09 -0.55 8.37 8.58 1a03A13 LEU 12 HA 0.23 -0.02 0.31 -0.75 4.35 4.12 1a03A13 LEU 12 HB2 0.14 0.05 0.12 -0.04 1.64 1.91 1a03A13 LEU 12 HB3 0.18 0.08 0.21 -0.04 1.64 2.07 1a03A13 LEU 12 HG 0.39 -0.05 -0.20 -0.04 1.64 1.75 1a03A13 LEU 12 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.08 1a03A13 LEU 12 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.93 1a03A13 ILE 13 H 0.18 0.77 0.05 -0.55 8.25 8.70 1a03A13 ILE 13 HA 0.32 -0.02 0.43 -0.75 4.18 4.16 1a03A13 ILE 13 HB 0.13 0.01 0.13 -0.04 1.89 2.12 1a03A13 ILE 13 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.45 1a03A13 ILE 13 HG13 0.10 -0.01 -0.00 -0.04 1.21 1.25 1a03A13 ILE 13 HG23 0.08 0.04 0.03 -0.04 0.93 1.04 1a03A13 ILE 13 HD13 -0.21 -0.01 0.05 -0.04 0.88 0.67 1a03A13 GLY 14 H 0.14 0.66 -0.12 -0.55 8.43 8.57 1a03A13 GLY 14 HA2 0.18 -0.02 0.40 -0.51 4.01 4.06 1a03A13 GLY 14 HA3 0.13 0.10 0.34 -0.51 4.01 4.07 1a03A13 ILE 15 H 0.15 0.84 0.05 -0.55 8.25 8.74 1a03A13 ILE 15 HA 0.07 -0.00 0.43 -0.75 4.18 3.93 1a03A13 ILE 15 HB 0.12 0.03 0.12 -0.04 1.89 2.12 1a03A13 ILE 15 HG12 0.11 -0.04 -0.00 -0.04 1.49 1.52 1a03A13 ILE 15 HG13 0.09 -0.03 0.07 -0.04 1.21 1.30 1a03A13 ILE 15 HG23 0.23 0.03 0.00 -0.04 0.93 1.15 1a03A13 ILE 15 HD13 0.09 0.00 -0.01 -0.04 0.88 0.92 1a03A13 PHE 16 H 0.24 0.66 -0.16 -0.55 8.34 8.53 1a03A13 PHE 16 HA -0.32 -0.02 0.51 -0.75 4.62 4.03 1a03A13 PHE 16 HB2 -0.30 0.00 0.10 -0.04 3.15 2.91 1a03A13 PHE 16 HB3 0.04 0.15 0.22 -0.04 3.06 3.43 1a03A13 PHE 16 HD2 -0.65 0.04 -0.01 -0.04 7.28 6.61 1a03A13 PHE 16 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 1a03A13 PHE 16 HZ 0.07 0.01 0.07 -0.04 7.32 7.43 1a03A13 HIS 17 H 0.14 0.75 -0.02 -0.55 8.41 8.74 1a03A13 HIS 17 HA -0.56 -0.02 0.45 -0.75 4.63 3.74 1a03A13 HIS 17 HB2 0.16 -0.05 0.13 -0.04 3.26 3.47 1a03A13 HIS 17 HB3 0.05 0.19 0.26 -0.04 3.20 3.65 1a03A13 HIS 17 HD2 0.03 0.03 0.00 -0.04 6.97 6.99 1a03A13 HIS 17 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 1a03A13 LYS 18 H -0.14 0.56 -0.26 -0.55 8.42 8.02 1a03A13 LYS 18 HA -0.48 0.01 0.33 -0.75 4.32 3.42 1a03A13 LYS 18 HB2 -0.07 0.06 0.08 -0.04 1.87 1.90 1a03A13 LYS 18 HB3 -0.03 0.05 0.17 -0.04 1.79 1.94 1a03A13 LYS 18 HG2 -0.07 -0.01 -0.16 -0.04 1.46 1.17 1a03A13 LYS 18 HG3 -0.11 -0.02 0.00 -0.04 1.46 1.29 1a03A13 LYS 18 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1a03A13 LYS 18 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1a03A13 LYS 18 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1a03A13 LYS 18 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1a03A13 TYR 19 H -0.08 0.76 0.03 -0.55 8.29 8.46 1a03A13 TYR 19 HA -0.15 0.00 0.31 -0.75 4.56 3.97 1a03A13 TYR 19 HB2 -0.08 0.06 0.13 -0.04 3.06 3.13 1a03A13 TYR 19 HB3 -0.21 0.01 0.10 -0.04 2.98 2.84 1a03A13 TYR 19 HD2 -0.07 -0.01 -0.08 -0.04 7.15 6.95 1a03A13 TYR 19 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.68 1a03A13 SER 20 H -0.49 0.67 -0.20 -0.55 8.46 7.89 1a03A13 SER 20 HA -0.33 -0.05 0.58 -0.75 4.49 3.93 1a03A13 SER 20 HB2 -1.03 0.09 0.07 -0.04 3.95 3.03 1a03A13 SER 20 HB3 -0.53 -0.11 -0.11 -0.04 3.93 3.14 1a03A13 GLY 21 H -0.54 0.69 0.01 -0.55 8.43 8.04 1a03A13 GLY 21 HA2 -0.14 0.02 0.15 -0.51 4.01 3.52 1a03A13 GLY 21 HA3 -0.26 0.09 0.32 -0.51 4.01 3.64 1a03A13 LYS 22 H -0.27 0.66 -0.30 -0.55 8.42 7.95 1a03A13 LYS 22 HA -0.14 -0.04 0.41 -0.75 4.32 3.79 1a03A13 LYS 22 HB2 -0.19 -0.02 0.07 -0.04 1.87 1.68 1a03A13 LYS 22 HB3 -0.33 0.21 0.05 -0.04 1.79 1.67 1a03A13 LYS 22 HG2 -0.23 -0.05 -0.26 -0.04 1.46 0.88 1a03A13 LYS 22 HG3 -0.14 -0.04 -0.01 -0.04 1.46 1.23 1a03A13 LYS 22 HD2 -0.17 -0.06 -0.03 -0.04 1.69 1.39 1a03A13 LYS 22 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 1a03A13 LYS 22 HE2 -0.29 -0.06 -0.00 -0.04 2.99 2.59 1a03A13 LYS 22 HE3 -0.38 0.03 0.02 -0.04 2.99 2.62 1a03A13 GLU 23 H -0.20 0.48 -0.26 -0.55 8.60 8.08 1a03A13 GLU 23 HA -0.10 0.12 0.70 -0.75 4.29 4.27 1a03A13 GLU 23 HB2 -0.13 0.12 -0.23 -0.04 2.09 1.80 1a03A13 GLU 23 HB3 -0.18 -0.03 0.01 -0.04 1.99 1.74 1a03A13 GLU 23 HG2 -0.08 -0.11 -0.11 -0.04 2.34 1.99 1a03A13 GLU 23 HG3 -0.07 0.04 0.10 -0.04 2.34 2.36 1a03A13 GLY 24 H -0.18 0.58 0.28 -0.55 8.43 8.57 1a03A13 GLY 24 HA2 -0.07 -0.03 0.65 -0.51 4.01 4.05 1a03A13 GLY 24 HA3 -0.12 0.10 0.53 -0.51 4.01 4.01 1a03A13 ASP 25 H -0.05 0.53 0.21 -0.55 8.40 8.55 1a03A13 ASP 25 HA -0.00 0.15 0.40 -0.75 4.63 4.42 1a03A13 ASP 25 HB2 -0.02 0.10 0.14 -0.04 2.71 2.89 1a03A13 ASP 25 HB3 -0.01 -0.08 0.14 -0.04 2.70 2.71 1a03A13 LYS 26 H -0.00 0.04 -0.21 -0.55 8.42 7.69 1a03A13 LYS 26 HA 0.04 0.09 0.37 -0.75 4.32 4.06 1a03A13 LYS 26 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 1a03A13 LYS 26 HB3 0.01 -0.07 -0.02 -0.04 1.79 1.67 1a03A13 LYS 26 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1a03A13 LYS 26 HG3 0.06 -0.01 -0.17 -0.04 1.46 1.30 1a03A13 LYS 26 HD2 0.05 0.07 0.10 -0.04 1.69 1.86 1a03A13 LYS 26 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1a03A13 LYS 26 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 1a03A13 LYS 26 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.96 1a03A13 HIS 27 H 0.01 0.48 -0.73 -0.55 8.41 7.62 1a03A13 HIS 27 HA -0.11 0.09 0.24 -0.75 4.63 4.10 1a03A13 HIS 27 HB2 -0.01 0.13 -0.17 -0.04 3.26 3.17 1a03A13 HIS 27 HB3 0.02 0.05 0.10 -0.04 3.20 3.32 1a03A13 HIS 27 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 1a03A13 HIS 27 HE1 0.07 -0.05 0.05 -0.04 7.75 7.79 1a03A13 THR 28 H -0.05 0.22 -0.02 -0.55 8.28 7.88 1a03A13 THR 28 HA 0.25 0.10 0.48 -0.75 4.39 4.47 1a03A13 THR 28 HB 0.15 0.04 -0.17 -0.04 4.32 4.30 1a03A13 THR 28 HG23 0.17 0.05 -0.20 -0.04 1.22 1.19 1a03A13 LEU 29 H 0.17 0.67 0.17 -0.55 8.37 8.83 1a03A13 LEU 29 HA -0.01 0.09 0.69 -0.75 4.35 4.36 1a03A13 LEU 29 HB2 0.16 -0.01 0.04 -0.04 1.64 1.79 1a03A13 LEU 29 HB3 0.13 0.07 0.22 -0.04 1.64 2.02 1a03A13 LEU 29 HG 0.22 0.02 -0.08 -0.04 1.64 1.75 1a03A13 LEU 29 HD13 0.07 0.01 -0.07 -0.04 0.93 0.89 1a03A13 LEU 29 HD23 0.06 0.02 -0.26 -0.04 0.89 0.67 1a03A13 SER 30 H -0.03 0.20 0.23 -0.55 8.46 8.32 1a03A13 SER 30 HA 0.02 0.20 0.61 -0.75 4.49 4.56 1a03A13 SER 30 HB2 -0.00 0.19 0.29 -0.04 3.95 4.39 1a03A13 SER 30 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 1a03A13 LYS 31 H 0.00 0.66 0.30 -0.55 8.42 8.83 1a03A13 LYS 31 HA 0.01 0.15 0.34 -0.75 4.32 4.06 1a03A13 LYS 31 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1a03A13 LYS 31 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 1a03A13 LYS 31 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1a03A13 LYS 31 HG3 0.00 0.01 0.01 -0.04 1.46 1.45 1a03A13 LYS 31 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1a03A13 LYS 31 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1a03A13 LYS 31 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1a03A13 LYS 31 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1a03A13 LYS 32 H -0.02 0.08 -0.35 -0.55 8.42 7.58 1a03A13 LYS 32 HA -0.02 0.10 0.49 -0.75 4.32 4.13 1a03A13 LYS 32 HB2 -0.06 -0.04 0.07 -0.04 1.87 1.81 1a03A13 LYS 32 HB3 -0.05 0.07 0.03 -0.04 1.79 1.80 1a03A13 LYS 32 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 1a03A13 LYS 32 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 1a03A13 LYS 32 HD2 -0.04 0.05 0.01 -0.04 1.69 1.68 1a03A13 LYS 32 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1a03A13 LYS 32 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 1a03A13 LYS 32 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1a03A13 GLU 33 H -0.05 0.17 -0.05 -0.55 8.60 8.12 1a03A13 GLU 33 HA -0.16 0.07 0.43 -0.75 4.29 3.88 1a03A13 GLU 33 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 1a03A13 GLU 33 HB3 -0.12 0.05 0.03 -0.04 1.99 1.91 1a03A13 GLU 33 HG2 -0.30 0.21 0.23 -0.04 2.34 2.43 1a03A13 GLU 33 HG3 -0.35 0.04 0.13 -0.04 2.34 2.13 1a03A13 LEU 34 H 0.02 0.59 -0.28 -0.55 8.37 8.15 1a03A13 LEU 34 HA 0.06 0.03 0.44 -0.75 4.35 4.12 1a03A13 LEU 34 HB2 0.02 0.06 -0.11 -0.04 1.64 1.57 1a03A13 LEU 34 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 1a03A13 LEU 34 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 1a03A13 LEU 34 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1a03A13 LEU 34 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 1a03A13 LYS 35 H 0.01 0.66 -0.10 -0.55 8.42 8.43 1a03A13 LYS 35 HA 0.02 -0.02 0.44 -0.75 4.32 4.01 1a03A13 LYS 35 HB2 0.00 0.05 0.17 -0.04 1.87 2.06 1a03A13 LYS 35 HB3 -0.00 0.12 0.23 -0.04 1.79 2.09 1a03A13 LYS 35 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1a03A13 LYS 35 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1a03A13 LYS 35 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1a03A13 LYS 35 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1a03A13 LYS 35 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1a03A13 LYS 35 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1a03A13 GLU 36 H 0.01 0.65 -0.08 -0.55 8.60 8.64 1a03A13 GLU 36 HA 0.03 -0.01 0.45 -0.75 4.29 4.01 1a03A13 GLU 36 HB2 0.00 0.13 0.17 -0.04 2.09 2.35 1a03A13 GLU 36 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1a03A13 GLU 36 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.27 1a03A13 GLU 36 HG3 -0.04 0.14 0.04 -0.04 2.34 2.43 1a03A13 LEU 37 H 0.14 0.56 -0.26 -0.55 8.37 8.26 1a03A13 LEU 37 HA 0.11 -0.01 0.39 -0.75 4.35 4.08 1a03A13 LEU 37 HB2 0.11 0.06 0.11 -0.04 1.64 1.88 1a03A13 LEU 37 HB3 0.04 0.11 0.19 -0.04 1.64 1.93 1a03A13 LEU 37 HG -0.00 -0.04 -0.15 -0.04 1.64 1.41 1a03A13 LEU 37 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.72 1a03A13 LEU 37 HD23 -0.18 -0.00 -0.05 -0.04 0.89 0.62 1a03A13 ILE 38 H 0.04 0.74 -0.02 -0.55 8.25 8.46 1a03A13 ILE 38 HA 0.03 -0.03 0.43 -0.75 4.18 3.85 1a03A13 ILE 38 HB 0.02 0.13 0.19 -0.04 1.89 2.20 1a03A13 ILE 38 HG12 0.02 -0.05 0.01 -0.04 1.49 1.42 1a03A13 ILE 38 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 1a03A13 ILE 38 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 1a03A13 ILE 38 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 1a03A13 GLN 39 H 0.03 0.73 -0.11 -0.55 8.47 8.57 1a03A13 GLN 39 HA 0.02 -0.02 0.37 -0.75 4.36 3.98 1a03A13 GLN 39 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 1a03A13 GLN 39 HB3 0.03 0.11 0.17 -0.04 2.02 2.29 1a03A13 GLN 39 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1a03A13 GLN 39 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 1a03A13 GLN 39 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1a03A13 GLN 39 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 1a03A13 LYS 40 H 0.05 0.72 -0.12 -0.55 8.42 8.52 1a03A13 LYS 40 HA 0.04 0.01 0.42 -0.75 4.32 4.03 1a03A13 LYS 40 HB2 0.07 0.05 0.13 -0.04 1.87 2.08 1a03A13 LYS 40 HB3 0.05 0.09 0.21 -0.04 1.79 2.11 1a03A13 LYS 40 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.46 1a03A13 LYS 40 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 1a03A13 LYS 40 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1a03A13 LYS 40 HD3 0.04 -0.05 0.07 -0.04 1.68 1.69 1a03A13 LYS 40 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1a03A13 LYS 40 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1a03A13 GLU 41 H 0.04 0.78 0.03 -0.55 8.60 8.90 1a03A13 GLU 41 HA 0.03 -0.03 0.41 -0.75 4.29 3.95 1a03A13 GLU 41 HB2 0.03 0.12 0.14 -0.04 2.09 2.34 1a03A13 GLU 41 HB3 0.03 -0.10 0.03 -0.04 1.99 1.90 1a03A13 GLU 41 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1a03A13 GLU 41 HG3 0.04 0.14 0.07 -0.04 2.34 2.55 1a03A13 LEU 42 H 0.03 0.65 -0.31 -0.55 8.37 8.20 1a03A13 LEU 42 HA 0.02 -0.07 0.47 -0.75 4.35 4.02 1a03A13 LEU 42 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1a03A13 LEU 42 HB3 0.02 0.15 0.17 -0.04 1.64 1.94 1a03A13 LEU 42 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 1a03A13 LEU 42 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1a03A13 LEU 42 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1a03A13 THR 43 H 0.02 0.59 -0.06 -0.55 8.28 8.28 1a03A13 THR 43 HA 0.02 -0.00 0.46 -0.75 4.39 4.10 1a03A13 THR 43 HB 0.02 0.08 0.19 -0.04 4.32 4.58 1a03A13 THR 43 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 1a03A13 ILE 44 H 0.02 0.58 -0.06 -0.55 8.25 8.25 1a03A13 ILE 44 HA 0.02 0.02 0.52 -0.75 4.18 3.99 1a03A13 ILE 44 HB 0.03 0.05 0.16 -0.04 1.89 2.08 1a03A13 ILE 44 HG12 0.03 0.18 0.01 -0.04 1.49 1.67 1a03A13 ILE 44 HG13 0.03 -0.07 -0.03 -0.04 1.21 1.11 1a03A13 ILE 44 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.80 1a03A13 ILE 44 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1a03A13 GLY 45 H 0.02 0.53 -0.23 -0.55 8.43 8.20 1a03A13 GLY 45 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1a03A13 GLY 45 HA3 0.01 0.10 0.28 -0.51 4.01 3.89 1a03A13 SER 46 H 0.02 0.26 -0.08 -0.55 8.46 8.11 1a03A13 SER 46 HA 0.02 0.13 0.40 -0.75 4.49 4.29 1a03A13 SER 46 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 1a03A13 SER 46 HB3 0.03 0.09 0.01 -0.04 3.93 4.02 1a03A13 LYS 47 H 0.01 0.81 -0.30 -0.55 8.42 8.38 1a03A13 LYS 47 HA 0.01 0.04 0.19 -0.75 4.32 3.81 1a03A13 LYS 47 HB2 0.01 0.03 0.14 -0.04 1.87 2.02 1a03A13 LYS 47 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1a03A13 LYS 47 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 1a03A13 LYS 47 HG3 0.01 0.06 -0.07 -0.04 1.46 1.43 1a03A13 LYS 47 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 1a03A13 LYS 47 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1a03A13 LYS 47 HE2 0.01 -0.06 0.08 -0.04 2.99 2.97 1a03A13 LYS 47 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1a03A13 LEU 48 H 0.01 0.18 -0.13 -0.55 8.37 7.89 1a03A13 LEU 48 HA 0.01 0.08 0.44 -0.75 4.35 4.12 1a03A13 LEU 48 HB2 0.01 0.03 0.13 -0.04 1.64 1.76 1a03A13 LEU 48 HB3 0.01 0.02 0.11 -0.04 1.64 1.73 1a03A13 LEU 48 HG 0.01 0.03 -0.20 -0.04 1.64 1.44 1a03A13 LEU 48 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1a03A13 LEU 48 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1a03A13 GLN 49 H 0.01 0.51 -0.47 -0.55 8.47 7.99 1a03A13 GLN 49 HA 0.01 0.10 0.70 -0.75 4.36 4.42 1a03A13 GLN 49 HB2 0.02 0.14 0.06 -0.04 2.15 2.33 1a03A13 GLN 49 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 1a03A13 GLN 49 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 1a03A13 GLN 49 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 1a03A13 GLN 49 HE21 0.03 -0.04 0.04 -0.04 6.97 6.97 1a03A13 GLN 49 HE22 0.02 0.03 -0.01 -0.04 7.69 7.70 1a03A13 ASP 50 H 0.01 0.65 -0.26 -0.55 8.40 8.25 1a03A13 ASP 50 HA 0.01 -0.01 0.20 -0.75 4.63 4.08 1a03A13 ASP 50 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1a03A13 ASP 50 HB3 0.01 0.11 0.18 -0.04 2.70 2.96 1a03A13 ALA 51 H 0.01 0.21 -0.17 -0.55 8.40 7.90 1a03A13 ALA 51 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1a03A13 ALA 51 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1a03A13 GLU 52 H 0.00 0.34 -0.17 -0.55 8.60 8.22 1a03A13 GLU 52 HA -0.01 0.03 0.52 -0.75 4.29 4.07 1a03A13 GLU 52 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1a03A13 GLU 52 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1a03A13 GLU 52 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.34 1a03A13 GLU 52 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 1a03A13 ILE 53 H 0.01 0.49 -0.15 -0.55 8.25 8.05 1a03A13 ILE 53 HA 0.02 0.02 0.39 -0.75 4.18 3.85 1a03A13 ILE 53 HB 0.02 0.06 0.06 -0.04 1.89 1.99 1a03A13 ILE 53 HG12 0.02 0.04 -0.40 -0.04 1.49 1.10 1a03A13 ILE 53 HG13 0.02 0.00 -0.16 -0.04 1.21 1.03 1a03A13 ILE 53 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.80 1a03A13 ILE 53 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1a03A13 VAL 54 H 0.01 0.77 -0.10 -0.55 8.24 8.37 1a03A13 VAL 54 HA 0.01 -0.01 0.42 -0.75 4.13 3.79 1a03A13 VAL 54 HB 0.01 0.15 0.19 -0.04 2.12 2.42 1a03A13 VAL 54 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 1a03A13 VAL 54 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1a03A13 LYS 55 H 0.00 0.57 -0.08 -0.55 8.42 8.36 1a03A13 LYS 55 HA 0.00 0.00 0.39 -0.75 4.32 3.96 1a03A13 LYS 55 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1a03A13 LYS 55 HB3 -0.01 0.07 0.15 -0.04 1.79 1.97 1a03A13 LYS 55 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.22 1a03A13 LYS 55 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1a03A13 LYS 55 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1a03A13 LYS 55 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 1a03A13 LYS 55 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1a03A13 LYS 55 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1a03A13 LEU 56 H 0.00 0.72 -0.19 -0.55 8.37 8.37 1a03A13 LEU 56 HA 0.02 -0.01 0.38 -0.75 4.35 3.98 1a03A13 LEU 56 HB2 -0.02 0.07 0.07 -0.04 1.64 1.73 1a03A13 LEU 56 HB3 0.04 0.10 0.17 -0.04 1.64 1.91 1a03A13 LEU 56 HG 0.26 -0.04 -0.14 -0.04 1.64 1.68 1a03A13 LEU 56 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 1a03A13 LEU 56 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 1a03A13 MET 57 H 0.04 0.74 -0.04 -0.55 8.47 8.66 1a03A13 MET 57 HA 0.04 -0.03 0.43 -0.75 4.52 4.21 1a03A13 MET 57 HB2 0.02 0.11 0.15 -0.04 2.15 2.40 1a03A13 MET 57 HB3 0.02 -0.07 0.01 -0.04 2.03 1.95 1a03A13 MET 57 HG2 0.04 0.09 0.05 -0.04 2.63 2.76 1a03A13 MET 57 HG3 0.02 -0.04 -0.04 -0.04 2.56 2.46 1a03A13 MET 57 HE3 0.03 -0.01 -0.11 -0.04 2.10 1.97 1a03A13 ASP 58 H 0.02 0.69 -0.17 -0.55 8.40 8.40 1a03A13 ASP 58 HA 0.01 -0.00 0.45 -0.75 4.63 4.34 1a03A13 ASP 58 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 1a03A13 ASP 58 HB3 0.01 0.11 0.13 -0.04 2.70 2.90 1a03A13 ASP 59 H 0.02 0.67 -0.16 -0.55 8.40 8.39 1a03A13 ASP 59 HA 0.01 -0.03 0.26 -0.75 4.63 4.12 1a03A13 ASP 59 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 1a03A13 ASP 59 HB3 0.06 0.09 0.14 -0.04 2.70 2.95 1a03A13 LEU 60 H 0.07 0.58 -0.19 -0.55 8.37 8.29 1a03A13 LEU 60 HA 0.03 -0.03 0.42 -0.75 4.35 4.01 1a03A13 LEU 60 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 1a03A13 LEU 60 HB3 -0.02 -0.08 -0.06 -0.04 1.64 1.44 1a03A13 LEU 60 HG 0.12 0.07 0.02 -0.04 1.64 1.81 1a03A13 LEU 60 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63 1a03A13 LEU 60 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.34 1a03A13 ASP 61 H 0.02 0.74 -0.14 -0.55 8.40 8.47 1a03A13 ASP 61 HA 0.02 -0.05 0.15 -0.75 4.63 3.99 1a03A13 ASP 61 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1a03A13 ASP 61 HB3 0.01 0.12 0.19 -0.04 2.70 2.98 1a03A13 ARG 62 H 0.02 0.64 -0.02 -0.55 8.46 8.55 1a03A13 ARG 62 HA 0.01 0.17 0.60 -0.75 4.34 4.37 1a03A13 ARG 62 HB2 0.01 0.24 0.12 -0.04 1.90 2.23 1a03A13 ARG 62 HB3 0.01 -0.12 0.25 -0.04 1.80 1.89 1a03A13 ARG 62 HG2 0.01 -0.07 0.09 -0.04 1.67 1.66 1a03A13 ARG 62 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1a03A13 ARG 62 HD2 0.00 0.07 0.04 -0.04 3.22 3.29 1a03A13 ARG 62 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 1a03A13 ASN 63 H 0.01 0.74 -0.44 -0.55 8.53 8.30 1a03A13 ASN 63 HA 0.01 0.05 0.32 -0.75 4.76 4.39 1a03A13 ASN 63 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 1a03A13 ASN 63 HB3 0.01 0.03 -0.17 -0.04 2.79 2.62 1a03A13 ASN 63 HD21 0.01 0.50 0.31 -0.04 7.03 7.81 1a03A13 ASN 63 HD22 0.01 -0.08 0.04 -0.04 7.74 7.67 1a03A13 LYS 64 H 0.02 0.67 -0.71 -0.55 8.42 7.84 1a03A13 LYS 64 HA 0.02 0.05 0.44 -0.75 4.32 4.06 1a03A13 LYS 64 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1a03A13 LYS 64 HB3 0.03 0.01 0.18 -0.04 1.79 1.96 1a03A13 LYS 64 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 1a03A13 LYS 64 HG3 0.02 0.19 0.13 -0.04 1.46 1.76 1a03A13 LYS 64 HD2 0.03 -0.03 0.12 -0.04 1.69 1.78 1a03A13 LYS 64 HD3 0.03 -0.02 0.09 -0.04 1.68 1.74 1a03A13 LYS 64 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 1a03A13 LYS 64 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1a03A13 ASP 65 H 0.01 0.64 -0.59 -0.55 8.40 7.91 1a03A13 ASP 65 HA 0.01 0.08 0.23 -0.75 4.63 4.21 1a03A13 ASP 65 HB2 0.01 0.07 0.03 -0.04 2.71 2.77 1a03A13 ASP 65 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 1a03A13 GLN 66 H 0.01 0.13 -0.37 -0.55 8.47 7.70 1a03A13 GLN 66 HA 0.01 -0.01 0.41 -0.75 4.36 4.02 1a03A13 GLN 66 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 1a03A13 GLN 66 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 1a03A13 GLN 66 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 1a03A13 GLN 66 HG3 0.01 -0.00 0.04 -0.04 2.39 2.39 1a03A13 GLN 66 HE21 0.01 -0.03 0.06 -0.04 6.97 6.98 1a03A13 GLN 66 HE22 0.01 0.44 0.25 -0.04 7.69 8.35 1a03A13 GLU 67 H 0.02 0.27 -0.41 -0.55 8.60 7.94 1a03A13 GLU 67 HA 0.03 0.02 0.56 -0.75 4.29 4.15 1a03A13 GLU 67 HB2 0.05 -0.01 -0.13 -0.04 2.09 1.96 1a03A13 GLU 67 HB3 0.03 0.02 -0.18 -0.04 1.99 1.81 1a03A13 GLU 67 HG2 0.04 0.01 0.10 -0.04 2.34 2.45 1a03A13 GLU 67 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 1a03A13 VAL 68 H 0.05 0.65 0.06 -0.55 8.24 8.45 1a03A13 VAL 68 HA 0.05 0.08 0.70 -0.75 4.13 4.21 1a03A13 VAL 68 HB 0.06 0.05 0.21 -0.04 2.12 2.40 1a03A13 VAL 68 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 1a03A13 VAL 68 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1a03A13 ASN 69 H 0.07 0.22 0.25 -0.55 8.53 8.53 1a03A13 ASN 69 HA 0.18 0.13 0.51 -0.75 4.76 4.82 1a03A13 ASN 69 HB2 0.07 -0.02 0.14 -0.04 2.88 3.03 1a03A13 ASN 69 HB3 0.12 -0.03 0.16 -0.04 2.79 3.00 1a03A13 ASN 69 HD21 0.05 -0.04 0.07 -0.04 7.03 7.07 1a03A13 ASN 69 HD22 0.05 0.03 0.03 -0.04 7.74 7.81 1a03A13 PHE 70 H 0.22 0.27 0.20 -0.55 8.34 8.48 1a03A13 PHE 70 HA -0.48 0.10 0.29 -0.75 4.62 3.77 1a03A13 PHE 70 HB2 -0.29 0.12 0.19 -0.04 3.15 3.13 1a03A13 PHE 70 HB3 -0.11 -0.01 0.18 -0.04 3.06 3.08 1a03A13 PHE 70 HD2 -1.08 0.00 -0.00 -0.04 7.28 6.16 1a03A13 PHE 70 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 1a03A13 PHE 70 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1a03A13 GLN 71 H 0.05 0.13 -0.11 -0.55 8.47 7.99 1a03A13 GLN 71 HA -0.22 0.08 0.43 -0.75 4.36 3.90 1a03A13 GLN 71 HB2 0.01 0.02 0.11 -0.04 2.15 2.26 1a03A13 GLN 71 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 1a03A13 GLN 71 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1a03A13 GLN 71 HG3 -0.03 0.03 -0.11 -0.04 2.39 2.24 1a03A13 GLN 71 HE21 -0.10 -0.09 0.21 -0.04 6.97 6.95 1a03A13 GLN 71 HE22 -0.09 0.04 0.04 -0.04 7.69 7.64 1a03A13 GLU 72 H -0.01 0.26 -0.30 -0.55 8.60 8.00 1a03A13 GLU 72 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1a03A13 GLU 72 HB2 0.05 0.03 0.14 -0.04 2.09 2.26 1a03A13 GLU 72 HB3 0.03 0.20 0.18 -0.04 1.99 2.36 1a03A13 GLU 72 HG2 0.03 -0.15 0.14 -0.04 2.34 2.32 1a03A13 GLU 72 HG3 0.03 0.06 0.18 -0.04 2.34 2.56 1a03A13 TYR 73 H 0.04 0.50 -0.09 -0.55 8.29 8.20 1a03A13 TYR 73 HA -0.01 0.04 0.40 -0.75 4.56 4.23 1a03A13 TYR 73 HB2 0.01 0.00 -0.02 -0.04 3.06 3.02 1a03A13 TYR 73 HB3 -0.39 0.09 0.13 -0.04 2.98 2.77 1a03A13 TYR 73 HD2 -0.16 0.01 -0.09 -0.04 7.15 6.86 1a03A13 TYR 73 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 1a03A13 ILE 74 H -0.30 0.68 -0.11 -0.55 8.25 7.97 1a03A13 ILE 74 HA -0.25 0.00 0.46 -0.75 4.18 3.63 1a03A13 ILE 74 HB -0.32 0.12 0.21 -0.04 1.89 1.86 1a03A13 ILE 74 HG12 -1.23 0.07 0.04 -0.04 1.49 0.33 1a03A13 ILE 74 HG13 -0.72 -0.05 -0.02 -0.04 1.21 0.37 1a03A13 ILE 74 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1a03A13 ILE 74 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.61 1a03A13 THR 75 H -0.11 0.58 -0.11 -0.55 8.28 8.09 1a03A13 THR 75 HA -0.08 -0.02 0.42 -0.75 4.39 3.95 1a03A13 THR 75 HB -0.02 0.15 0.16 -0.04 4.32 4.57 1a03A13 THR 75 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.13 1a03A13 PHE 76 H 0.04 0.68 -0.25 -0.55 8.34 8.26 1a03A13 PHE 76 HA -0.14 -0.04 0.41 -0.75 4.62 4.10 1a03A13 PHE 76 HB2 -0.11 -0.02 0.02 -0.04 3.15 3.01 1a03A13 PHE 76 HB3 -0.22 0.11 0.20 -0.04 3.06 3.11 1a03A13 PHE 76 HD2 -0.43 0.10 -0.03 -0.04 7.28 6.88 1a03A13 PHE 76 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.04 1a03A13 PHE 76 HZ -0.13 -0.01 -0.06 -0.04 7.32 7.08 1a03A13 LEU 77 H -0.21 0.57 -0.15 -0.55 8.37 8.03 1a03A13 LEU 77 HA -0.53 -0.03 0.44 -0.75 4.35 3.47 1a03A13 LEU 77 HB2 -0.28 0.03 0.16 -0.04 1.64 1.51 1a03A13 LEU 77 HB3 -0.19 0.11 0.17 -0.04 1.64 1.68 1a03A13 LEU 77 HG -0.16 -0.03 0.03 -0.04 1.64 1.43 1a03A13 LEU 77 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1a03A13 LEU 77 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 1a03A13 GLY 78 H -0.18 0.58 -0.13 -0.55 8.43 8.15 1a03A13 GLY 78 HA2 -0.13 -0.03 0.35 -0.51 4.01 3.68 1a03A13 GLY 78 HA3 -0.12 0.07 0.31 -0.51 4.01 3.75 1a03A13 ALA 79 H -0.18 0.70 -0.05 -0.55 8.40 8.32 1a03A13 ALA 79 HA -0.13 -0.01 0.36 -0.75 4.34 3.80 1a03A13 ALA 79 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 1a03A13 LEU 80 H -0.51 0.79 -0.02 -0.55 8.37 8.08 1a03A13 LEU 80 HA -0.45 -0.05 0.34 -0.75 4.35 3.44 1a03A13 LEU 80 HB2 -1.03 0.11 0.14 -0.04 1.64 0.82 1a03A13 LEU 80 HB3 -0.62 0.06 0.16 -0.04 1.64 1.20 1a03A13 LEU 80 HG -0.52 -0.02 -0.02 -0.04 1.64 1.04 1a03A13 LEU 80 HD13 -0.96 -0.01 -0.10 -0.04 0.93 -0.18 1a03A13 LEU 80 HD23 -0.37 -0.01 -0.01 -0.04 0.89 0.45 1a03A13 ALA 81 H -0.34 0.74 -0.09 -0.55 8.40 8.17 1a03A13 ALA 81 HA -0.18 -0.04 0.36 -0.75 4.34 3.73 1a03A13 ALA 81 HB3 -0.12 0.01 0.05 -0.04 1.41 1.32 1a03A13 MET 82 H -0.15 0.71 -0.13 -0.55 8.47 8.35 1a03A13 MET 82 HA -0.04 -0.01 0.33 -0.75 4.52 4.04 1a03A13 MET 82 HB2 -0.07 0.03 0.08 -0.04 2.15 2.14 1a03A13 MET 82 HB3 -0.09 0.06 0.11 -0.04 2.03 2.07 1a03A13 MET 82 HG2 -0.04 -0.03 -0.12 -0.04 2.63 2.41 1a03A13 MET 82 HG3 -0.03 -0.03 0.03 -0.04 2.56 2.48 1a03A13 MET 82 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1a03A13 ILE 83 H -0.14 0.69 -0.16 -0.55 8.25 8.09 1a03A13 ILE 83 HA -0.02 -0.03 0.56 -0.75 4.18 3.93 1a03A13 ILE 83 HB -0.19 0.18 0.19 -0.04 1.89 2.02 1a03A13 ILE 83 HG12 -0.07 -0.06 0.00 -0.04 1.49 1.33 1a03A13 ILE 83 HG13 -0.03 -0.07 0.08 -0.04 1.21 1.14 1a03A13 ILE 83 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1a03A13 ILE 83 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.71 1a03A13 TYR 84 H -0.05 0.55 -0.20 -0.55 8.29 8.04 1a03A13 TYR 84 HA -0.04 -0.01 0.61 -0.75 4.56 4.37 1a03A13 TYR 84 HB2 -0.06 0.18 0.25 -0.04 3.06 3.39 1a03A13 TYR 84 HB3 -0.04 -0.17 0.20 -0.04 2.98 2.93 1a03A13 TYR 84 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.97 1a03A13 TYR 84 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 1a03A13 ASN 85 H 0.06 0.68 -0.42 -0.55 8.53 8.31 1a03A13 ASN 85 HA 0.02 0.10 0.16 -0.75 4.76 4.28 1a03A13 ASN 85 HB2 0.01 0.18 0.18 -0.04 2.88 3.21 1a03A13 ASN 85 HB3 0.01 -0.07 0.05 -0.04 2.79 2.73 1a03A13 ASN 85 HD21 -0.01 0.59 0.17 -0.04 7.03 7.73 1a03A13 ASN 85 HD22 -0.01 -0.10 0.04 -0.04 7.74 7.62 1a03A13 GLU 86 H 0.02 0.11 -0.16 -0.55 8.60 8.02 1a03A13 GLU 86 HA -0.01 0.23 0.44 -0.75 4.29 4.20 1a03A13 GLU 86 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1a03A13 GLU 86 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.93 1a03A13 GLU 86 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1a03A13 GLU 86 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.26 1a03A13 ALA 87 H 0.00 0.14 -0.24 -0.55 8.40 7.76 1a03A13 ALA 87 HA -0.02 0.01 0.37 -0.75 4.34 3.94 1a03A13 ALA 87 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1a03A13 LEU 88 H 0.03 0.52 -0.16 -0.55 8.37 8.21 1a03A13 LEU 88 HA 0.01 -0.03 0.38 -0.75 4.35 3.95 1a03A13 LEU 88 HB2 0.01 0.14 -0.03 -0.04 1.64 1.72 1a03A13 LEU 88 HB3 0.00 0.04 0.18 -0.04 1.64 1.82 1a03A13 LEU 88 HG -0.01 -0.00 -0.16 -0.04 1.64 1.43 1a03A13 LEU 88 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1a03A13 LEU 88 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1a03A13 LYS 89 H 0.00 0.65 0.05 -0.55 8.42 8.57 1a03A13 LYS 89 HA -0.00 0.11 0.62 -0.75 4.32 4.29 1a03A13 LYS 89 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.89 1a03A13 LYS 89 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.64 1a03A13 LYS 89 HG2 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1a03A13 LYS 89 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 1a03A13 LYS 89 HD2 -0.00 0.23 -0.18 -0.04 1.69 1.70 1a03A13 LYS 89 HD3 -0.00 -0.09 -0.22 -0.04 1.68 1.32 1a03A13 LYS 89 HE2 -0.00 -0.10 -0.07 -0.04 2.99 2.78 1a03A13 LYS 89 HE3 -0.00 -0.08 -0.20 -0.04 2.99 2.66 1a03A13 GLY 90 H -0.00 0.47 -0.15 -0.55 8.43 8.20 1a03A13 GLY 90 HA2 -0.01 0.03 0.16 -0.51 4.01 3.68 1a03A13 GLY 90 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22