============================================================================= 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 -3.367 -9.803 2.302 -99.200 -91.000 HIS 17 0.900 -10.650 -12.372 6.805 -99.200 -91.000 TYR 19 0.840 -7.767 -14.436 -2.319 -99.200 -91.000 HIS 27 0.900 1.571 -12.159 9.489 -99.200 -91.000 PHE 70 1.000 -1.907 -5.557 4.257 -99.200 -91.000 TYR 73 0.840 -3.509 -6.167 -0.921 -99.200 -91.000 PHE 76 1.000 -0.290 -5.173 -7.328 -99.200 -91.000 TYR 84 0.840 -3.449 1.888 -12.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a03A20 MET 1 HA 0.01 0.01 0.19 -0.75 4.52 3.97 1a03A20 MET 1 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 1a03A20 MET 1 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 1a03A20 MET 1 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1a03A20 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.56 1a03A20 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1a03A20 ALA 2 H 0.01 0.25 0.04 -0.55 8.40 8.15 1a03A20 ALA 2 HA 0.01 0.10 0.51 -0.75 4.34 4.21 1a03A20 ALA 2 HB3 0.01 0.01 0.17 -0.04 1.41 1.56 1a03A20 SER 3 H 0.01 0.62 0.35 -0.55 8.46 8.89 1a03A20 SER 3 HA 0.01 0.01 0.11 -0.75 4.49 3.87 1a03A20 SER 3 HB2 0.01 0.01 0.06 -0.04 3.95 4.00 1a03A20 SER 3 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1a03A20 PRO 4 HA 0.02 0.08 0.49 -0.51 4.44 4.52 1a03A20 PRO 4 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1a03A20 PRO 4 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 1a03A20 PRO 4 HG2 0.01 0.08 0.04 -0.04 2.03 2.11 1a03A20 PRO 4 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1a03A20 PRO 4 HD2 0.01 0.03 -0.23 -0.04 3.68 3.46 1a03A20 PRO 4 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 1a03A20 LEU 5 H 0.01 0.29 -0.08 -0.55 8.37 8.05 1a03A20 LEU 5 HA 0.02 0.04 0.42 -0.75 4.35 4.07 1a03A20 LEU 5 HB2 0.01 0.00 0.12 -0.04 1.64 1.74 1a03A20 LEU 5 HB3 0.01 0.11 0.16 -0.04 1.64 1.89 1a03A20 LEU 5 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1a03A20 LEU 5 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1a03A20 LEU 5 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1a03A20 ASP 6 H 0.02 0.65 -0.19 -0.55 8.40 8.33 1a03A20 ASP 6 HA 0.02 0.00 0.30 -0.75 4.63 4.20 1a03A20 ASP 6 HB2 0.02 0.07 -0.03 -0.04 2.71 2.73 1a03A20 ASP 6 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.62 1a03A20 GLN 7 H 0.02 0.68 -0.14 -0.55 8.47 8.49 1a03A20 GLN 7 HA 0.03 -0.01 0.48 -0.75 4.36 4.11 1a03A20 GLN 7 HB2 0.03 0.16 0.20 -0.04 2.15 2.49 1a03A20 GLN 7 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1a03A20 GLN 7 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1a03A20 GLN 7 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 1a03A20 GLN 7 HE21 0.02 0.36 -0.38 -0.04 6.97 6.93 1a03A20 GLN 7 HE22 0.02 -0.06 -0.14 -0.04 7.69 7.47 1a03A20 ALA 8 H 0.03 0.50 -0.24 -0.55 8.40 8.14 1a03A20 ALA 8 HA 0.05 -0.01 0.41 -0.75 4.34 4.04 1a03A20 ALA 8 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1a03A20 ILE 9 H 0.05 0.79 0.03 -0.55 8.25 8.56 1a03A20 ILE 9 HA 0.09 -0.03 0.45 -0.75 4.18 3.93 1a03A20 ILE 9 HB 0.04 0.13 0.16 -0.04 1.89 2.18 1a03A20 ILE 9 HG12 0.04 0.10 0.06 -0.04 1.49 1.66 1a03A20 ILE 9 HG13 0.04 -0.03 -0.04 -0.04 1.21 1.14 1a03A20 ILE 9 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1a03A20 ILE 9 HD13 0.06 -0.02 0.00 -0.04 0.88 0.89 1a03A20 GLY 10 H 0.05 0.72 -0.12 -0.55 8.43 8.54 1a03A20 GLY 10 HA2 0.06 -0.04 0.35 -0.51 4.01 3.87 1a03A20 GLY 10 HA3 0.05 0.09 0.32 -0.51 4.01 3.96 1a03A20 LEU 11 H 0.07 0.73 -0.13 -0.55 8.37 8.50 1a03A20 LEU 11 HA 0.10 -0.02 0.44 -0.75 4.35 4.11 1a03A20 LEU 11 HB2 0.07 0.07 0.15 -0.04 1.64 1.90 1a03A20 LEU 11 HB3 0.09 0.10 0.21 -0.04 1.64 1.99 1a03A20 LEU 11 HG 0.09 -0.04 0.04 -0.04 1.64 1.69 1a03A20 LEU 11 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.94 1a03A20 LEU 11 HD23 0.13 -0.03 -0.16 -0.04 0.89 0.79 1a03A20 LEU 12 H 0.14 0.75 0.04 -0.55 8.37 8.74 1a03A20 LEU 12 HA 0.32 -0.04 0.32 -0.75 4.35 4.20 1a03A20 LEU 12 HB2 0.19 0.09 0.18 -0.04 1.64 2.06 1a03A20 LEU 12 HB3 0.34 -0.07 0.00 -0.04 1.64 1.87 1a03A20 LEU 12 HG 0.10 0.10 0.09 -0.04 1.64 1.89 1a03A20 LEU 12 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 1a03A20 LEU 12 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1a03A20 ILE 13 H 0.18 0.78 -0.05 -0.55 8.25 8.62 1a03A20 ILE 13 HA 0.21 -0.03 0.50 -0.75 4.18 4.10 1a03A20 ILE 13 HB 0.10 0.14 0.12 -0.04 1.89 2.21 1a03A20 ILE 13 HG12 0.13 0.03 0.07 -0.04 1.49 1.67 1a03A20 ILE 13 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 1a03A20 ILE 13 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1a03A20 ILE 13 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.81 1a03A20 GLY 14 H 0.14 0.69 -0.09 -0.55 8.43 8.63 1a03A20 GLY 14 HA2 0.16 -0.04 0.31 -0.51 4.01 3.93 1a03A20 GLY 14 HA3 0.12 0.09 0.37 -0.51 4.01 4.08 1a03A20 ILE 15 H 0.19 0.79 0.02 -0.55 8.25 8.70 1a03A20 ILE 15 HA 0.13 0.00 0.42 -0.75 4.18 3.97 1a03A20 ILE 15 HB 0.18 0.01 0.11 -0.04 1.89 2.14 1a03A20 ILE 15 HG12 0.32 -0.03 -0.13 -0.04 1.49 1.62 1a03A20 ILE 15 HG13 0.25 -0.02 0.05 -0.04 1.21 1.44 1a03A20 ILE 15 HG23 0.32 0.04 0.06 -0.04 0.93 1.31 1a03A20 ILE 15 HD13 0.18 -0.01 -0.03 -0.04 0.88 0.98 1a03A20 PHE 16 H 0.35 0.60 -0.09 -0.55 8.34 8.66 1a03A20 PHE 16 HA 0.08 -0.06 0.32 -0.75 4.62 4.21 1a03A20 PHE 16 HB2 -0.15 0.08 0.17 -0.04 3.15 3.20 1a03A20 PHE 16 HB3 0.09 0.10 0.16 -0.04 3.06 3.37 1a03A20 PHE 16 HD2 -0.70 0.03 -0.11 -0.04 7.28 6.46 1a03A20 PHE 16 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.13 1a03A20 PHE 16 HZ 0.09 -0.12 -0.12 -0.04 7.32 7.13 1a03A20 HIS 17 H 0.28 0.75 -0.22 -0.55 8.41 8.67 1a03A20 HIS 17 HA 0.08 -0.06 0.39 -0.75 4.63 4.28 1a03A20 HIS 17 HB2 0.07 -0.01 0.06 -0.04 3.26 3.34 1a03A20 HIS 17 HB3 0.04 0.18 0.12 -0.04 3.20 3.50 1a03A20 HIS 17 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 1a03A20 HIS 17 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 1a03A20 LYS 18 H -0.14 0.53 -0.20 -0.55 8.42 8.06 1a03A20 LYS 18 HA -0.43 0.01 0.45 -0.75 4.32 3.60 1a03A20 LYS 18 HB2 -0.69 0.08 0.17 -0.04 1.87 1.40 1a03A20 LYS 18 HB3 -0.50 -0.06 0.04 -0.04 1.79 1.23 1a03A20 LYS 18 HG2 -0.09 0.27 0.13 -0.04 1.46 1.73 1a03A20 LYS 18 HG3 -0.14 -0.06 0.04 -0.04 1.46 1.25 1a03A20 LYS 18 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 1a03A20 LYS 18 HD3 -0.17 -0.04 0.03 -0.04 1.68 1.46 1a03A20 LYS 18 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1a03A20 LYS 18 HE3 -0.20 -0.06 -0.16 -0.04 2.99 2.52 1a03A20 TYR 19 H -0.52 0.34 -0.15 -0.55 8.29 7.41 1a03A20 TYR 19 HA -0.17 0.05 0.41 -0.75 4.56 4.10 1a03A20 TYR 19 HB2 -0.45 0.12 0.12 -0.04 3.06 2.81 1a03A20 TYR 19 HB3 -0.26 -0.11 0.04 -0.04 2.98 2.61 1a03A20 TYR 19 HD2 -0.17 0.05 0.02 -0.04 7.15 7.01 1a03A20 TYR 19 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.72 1a03A20 SER 20 H -0.23 0.61 -0.04 -0.55 8.46 8.25 1a03A20 SER 20 HA -0.07 -0.03 0.37 -0.75 4.49 4.00 1a03A20 SER 20 HB2 0.07 0.08 0.11 -0.04 3.95 4.17 1a03A20 SER 20 HB3 0.10 -0.05 -0.01 -0.04 3.93 3.93 1a03A20 GLY 21 H -0.32 0.69 -0.26 -0.55 8.43 8.00 1a03A20 GLY 21 HA2 -0.06 -0.04 0.31 -0.51 4.01 3.71 1a03A20 GLY 21 HA3 -0.30 0.11 0.33 -0.51 4.01 3.63 1a03A20 LYS 22 H -0.18 0.46 -0.16 -0.55 8.42 7.99 1a03A20 LYS 22 HA -0.07 0.06 0.43 -0.75 4.32 3.98 1a03A20 LYS 22 HB2 -0.07 -0.05 0.17 -0.04 1.87 1.88 1a03A20 LYS 22 HB3 -0.13 0.00 0.10 -0.04 1.79 1.72 1a03A20 LYS 22 HG2 -0.18 0.20 0.17 -0.04 1.46 1.61 1a03A20 LYS 22 HG3 -0.07 -0.05 0.10 -0.04 1.46 1.40 1a03A20 LYS 22 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.56 1a03A20 LYS 22 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.59 1a03A20 LYS 22 HE2 -0.12 -0.04 -0.03 -0.04 2.99 2.75 1a03A20 LYS 22 HE3 -0.16 0.00 0.00 -0.04 2.99 2.80 1a03A20 GLU 23 H -0.05 0.64 -0.35 -0.55 8.60 8.29 1a03A20 GLU 23 HA -0.02 0.00 0.38 -0.75 4.29 3.90 1a03A20 GLU 23 HB2 -0.04 0.13 -0.17 -0.04 2.09 1.97 1a03A20 GLU 23 HB3 -0.03 0.02 -0.16 -0.04 1.99 1.79 1a03A20 GLU 23 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1a03A20 GLU 23 HG3 -0.02 0.01 0.11 -0.04 2.34 2.40 1a03A20 GLY 24 H -0.03 0.68 0.09 -0.55 8.43 8.63 1a03A20 GLY 24 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1a03A20 GLY 24 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1a03A20 ASP 25 H 0.01 0.63 0.13 -0.55 8.40 8.62 1a03A20 ASP 25 HA 0.04 0.09 0.41 -0.75 4.63 4.41 1a03A20 ASP 25 HB2 0.01 0.02 0.21 -0.04 2.71 2.91 1a03A20 ASP 25 HB3 0.02 -0.03 0.18 -0.04 2.70 2.83 1a03A20 LYS 26 H 0.05 0.70 0.07 -0.55 8.42 8.68 1a03A20 LYS 26 HA -0.02 0.07 0.35 -0.75 4.32 3.97 1a03A20 LYS 26 HB2 -0.12 -0.20 0.17 -0.04 1.87 1.68 1a03A20 LYS 26 HB3 -0.05 0.15 -0.01 -0.04 1.79 1.84 1a03A20 LYS 26 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.09 1a03A20 LYS 26 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1a03A20 LYS 26 HD2 -0.05 -0.07 -0.14 -0.04 1.69 1.38 1a03A20 LYS 26 HD3 -0.04 -0.02 -0.12 -0.04 1.68 1.46 1a03A20 LYS 26 HE2 -0.07 0.11 0.04 -0.04 2.99 3.03 1a03A20 LYS 26 HE3 -0.06 -0.37 0.03 -0.04 2.99 2.56 1a03A20 HIS 27 H -0.03 0.26 0.22 -0.55 8.41 8.32 1a03A20 HIS 27 HA 0.13 0.05 0.37 -0.75 4.63 4.43 1a03A20 HIS 27 HB2 -0.02 -0.07 0.15 -0.04 3.26 3.28 1a03A20 HIS 27 HB3 0.01 0.19 0.42 -0.04 3.20 3.78 1a03A20 HIS 27 HD2 0.05 -0.11 -0.18 -0.04 6.97 6.68 1a03A20 HIS 27 HE1 0.02 0.02 -0.08 -0.04 7.75 7.68 1a03A20 THR 28 H -0.29 0.06 0.18 -0.55 8.28 7.68 1a03A20 THR 28 HA 0.25 -0.01 0.85 -0.75 4.39 4.73 1a03A20 THR 28 HB 0.00 0.20 0.10 -0.04 4.32 4.58 1a03A20 THR 28 HG23 -0.14 -0.04 0.01 -0.04 1.22 1.01 1a03A20 LEU 29 H 0.09 0.75 0.34 -0.55 8.37 9.00 1a03A20 LEU 29 HA -0.10 0.17 0.79 -0.75 4.35 4.46 1a03A20 LEU 29 HB2 -0.07 -0.04 0.04 -0.04 1.64 1.53 1a03A20 LEU 29 HB3 -0.15 0.02 0.02 -0.04 1.64 1.48 1a03A20 LEU 29 HG -0.17 -0.04 -0.11 -0.04 1.64 1.28 1a03A20 LEU 29 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 1a03A20 LEU 29 HD23 -0.82 0.04 -0.15 -0.04 0.89 -0.09 1a03A20 SER 30 H -0.06 0.18 0.14 -0.55 8.46 8.17 1a03A20 SER 30 HA -0.03 0.26 0.96 -0.75 4.49 4.92 1a03A20 SER 30 HB2 -0.03 0.02 0.16 -0.04 3.95 4.07 1a03A20 SER 30 HB3 -0.03 0.10 0.06 -0.04 3.93 4.01 1a03A20 LYS 31 H -0.03 0.83 0.20 -0.55 8.42 8.87 1a03A20 LYS 31 HA -0.04 0.03 0.31 -0.75 4.32 3.87 1a03A20 LYS 31 HB2 -0.02 0.08 -0.28 -0.04 1.87 1.61 1a03A20 LYS 31 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 1a03A20 LYS 31 HG2 -0.02 0.17 -0.02 -0.04 1.46 1.55 1a03A20 LYS 31 HG3 -0.02 -0.05 -0.18 -0.04 1.46 1.17 1a03A20 LYS 31 HD2 -0.03 -0.14 0.03 -0.04 1.69 1.51 1a03A20 LYS 31 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 1a03A20 LYS 31 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1a03A20 LYS 31 HE3 -0.02 0.09 -0.00 -0.04 2.99 3.02 1a03A20 LYS 32 H -0.02 0.12 -0.28 -0.55 8.42 7.68 1a03A20 LYS 32 HA -0.02 0.08 0.40 -0.75 4.32 4.03 1a03A20 LYS 32 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.83 1a03A20 LYS 32 HB3 -0.02 0.09 0.03 -0.04 1.79 1.84 1a03A20 LYS 32 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 1a03A20 LYS 32 HG3 -0.02 0.08 0.04 -0.04 1.46 1.52 1a03A20 LYS 32 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1a03A20 LYS 32 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1a03A20 LYS 32 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1a03A20 LYS 32 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 1a03A20 GLU 33 H -0.03 0.25 -0.27 -0.55 8.60 8.00 1a03A20 GLU 33 HA 0.03 0.10 0.44 -0.75 4.29 4.11 1a03A20 GLU 33 HB2 -0.08 0.06 0.10 -0.04 2.09 2.14 1a03A20 GLU 33 HB3 0.02 -0.00 0.02 -0.04 1.99 1.98 1a03A20 GLU 33 HG2 -0.04 -0.17 0.10 -0.04 2.34 2.20 1a03A20 GLU 33 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 1a03A20 LEU 34 H -0.07 0.33 -0.20 -0.55 8.37 7.89 1a03A20 LEU 34 HA -0.13 0.02 0.44 -0.75 4.35 3.92 1a03A20 LEU 34 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 1a03A20 LEU 34 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 1a03A20 LEU 34 HG -0.08 0.04 -0.12 -0.04 1.64 1.45 1a03A20 LEU 34 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.71 1a03A20 LEU 34 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 1a03A20 LYS 35 H -0.04 0.67 -0.09 -0.55 8.42 8.42 1a03A20 LYS 35 HA -0.02 0.00 0.37 -0.75 4.32 3.91 1a03A20 LYS 35 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 1a03A20 LYS 35 HB3 -0.02 0.09 0.14 -0.04 1.79 1.95 1a03A20 LYS 35 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1a03A20 LYS 35 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 1a03A20 LYS 35 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1a03A20 LYS 35 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1a03A20 LYS 35 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1a03A20 LYS 35 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1a03A20 GLU 36 H -0.01 0.62 -0.16 -0.55 8.60 8.50 1a03A20 GLU 36 HA 0.01 0.01 0.48 -0.75 4.29 4.03 1a03A20 GLU 36 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1a03A20 GLU 36 HB3 0.07 0.06 0.20 -0.04 1.99 2.27 1a03A20 GLU 36 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1a03A20 GLU 36 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 1a03A20 LEU 37 H -0.01 0.73 -0.04 -0.55 8.37 8.51 1a03A20 LEU 37 HA 0.06 -0.01 0.36 -0.75 4.35 4.00 1a03A20 LEU 37 HB2 -0.28 0.02 0.11 -0.04 1.64 1.45 1a03A20 LEU 37 HB3 -0.15 0.09 0.19 -0.04 1.64 1.72 1a03A20 LEU 37 HG -0.09 -0.02 -0.23 -0.04 1.64 1.26 1a03A20 LEU 37 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1a03A20 LEU 37 HD23 -0.33 -0.01 -0.04 -0.04 0.89 0.47 1a03A20 ILE 38 H -0.04 0.78 -0.02 -0.55 8.25 8.42 1a03A20 ILE 38 HA -0.02 -0.06 0.40 -0.75 4.18 3.75 1a03A20 ILE 38 HB -0.03 0.12 0.13 -0.04 1.89 2.07 1a03A20 ILE 38 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.37 1a03A20 ILE 38 HG13 -0.02 -0.04 -0.02 -0.04 1.21 1.09 1a03A20 ILE 38 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1a03A20 ILE 38 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.72 1a03A20 GLN 39 H -0.01 0.62 -0.19 -0.55 8.47 8.35 1a03A20 GLN 39 HA -0.00 -0.00 0.48 -0.75 4.36 4.08 1a03A20 GLN 39 HB2 0.00 0.15 0.21 -0.04 2.15 2.47 1a03A20 GLN 39 HB3 0.00 -0.07 0.04 -0.04 2.02 1.96 1a03A20 GLN 39 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 1a03A20 GLN 39 HG3 -0.01 0.05 0.09 -0.04 2.39 2.48 1a03A20 GLN 39 HE21 -0.00 0.37 -0.39 -0.04 6.97 6.91 1a03A20 GLN 39 HE22 -0.00 -0.09 -0.13 -0.04 7.69 7.42 1a03A20 LYS 40 H 0.02 0.61 -0.11 -0.55 8.42 8.38 1a03A20 LYS 40 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1a03A20 LYS 40 HB2 0.05 0.06 0.09 -0.04 1.87 2.02 1a03A20 LYS 40 HB3 0.05 0.05 0.18 -0.04 1.79 2.02 1a03A20 LYS 40 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.32 1a03A20 LYS 40 HG3 0.03 -0.01 0.03 -0.04 1.46 1.46 1a03A20 LYS 40 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.69 1a03A20 LYS 40 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 1a03A20 LYS 40 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1a03A20 LYS 40 HE3 0.15 0.02 -0.08 -0.04 2.99 3.04 1a03A20 GLU 41 H 0.01 0.71 -0.03 -0.55 8.60 8.74 1a03A20 GLU 41 HA 0.01 -0.07 0.58 -0.75 4.29 4.06 1a03A20 GLU 41 HB2 -0.00 0.22 0.02 -0.04 2.09 2.29 1a03A20 GLU 41 HB3 0.01 -0.21 -0.05 -0.04 1.99 1.69 1a03A20 GLU 41 HG2 -0.00 0.24 -0.02 -0.04 2.34 2.52 1a03A20 GLU 41 HG3 -0.00 -0.06 -0.07 -0.04 2.34 2.17 1a03A20 LEU 42 H 0.00 0.55 -0.35 -0.55 8.37 8.02 1a03A20 LEU 42 HA 0.00 0.09 0.41 -0.75 4.35 4.10 1a03A20 LEU 42 HB2 0.00 0.24 -0.04 -0.04 1.64 1.80 1a03A20 LEU 42 HB3 0.00 -0.12 0.14 -0.04 1.64 1.63 1a03A20 LEU 42 HG 0.00 -0.03 -0.14 -0.04 1.64 1.43 1a03A20 LEU 42 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1a03A20 LEU 42 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1a03A20 THR 43 H 0.00 0.33 0.45 -0.55 8.28 8.52 1a03A20 THR 43 HA 0.00 -0.02 0.09 -0.75 4.39 3.72 1a03A20 THR 43 HB 0.00 0.20 0.35 -0.04 4.32 4.83 1a03A20 THR 43 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1a03A20 ILE 44 H 0.01 0.42 0.26 -0.55 8.25 8.38 1a03A20 ILE 44 HA 0.01 0.09 0.76 -0.75 4.18 4.28 1a03A20 ILE 44 HB 0.00 0.11 -0.17 -0.04 1.89 1.80 1a03A20 ILE 44 HG12 0.01 0.04 -0.18 -0.04 1.49 1.31 1a03A20 ILE 44 HG13 0.01 -0.05 0.08 -0.04 1.21 1.21 1a03A20 ILE 44 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 1a03A20 ILE 44 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1a03A20 GLY 45 H 0.01 0.53 0.35 -0.55 8.43 8.77 1a03A20 GLY 45 HA2 0.01 0.17 0.43 -0.51 4.01 4.11 1a03A20 GLY 45 HA3 0.01 -0.06 0.38 -0.51 4.01 3.84 1a03A20 SER 46 H 0.01 -0.02 0.09 -0.55 8.46 7.99 1a03A20 SER 46 HA 0.01 0.21 0.41 -0.75 4.49 4.37 1a03A20 SER 46 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 1a03A20 SER 46 HB3 0.01 -0.01 0.24 -0.04 3.93 4.14 1a03A20 LYS 47 H 0.01 0.87 0.19 -0.55 8.42 8.94 1a03A20 LYS 47 HA 0.01 0.12 0.39 -0.75 4.32 4.09 1a03A20 LYS 47 HB2 0.01 0.12 0.06 -0.04 1.87 2.01 1a03A20 LYS 47 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 1a03A20 LYS 47 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 1a03A20 LYS 47 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1a03A20 LYS 47 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 1a03A20 LYS 47 HD3 0.01 0.07 0.04 -0.04 1.68 1.75 1a03A20 LYS 47 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1a03A20 LYS 47 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1a03A20 LEU 48 H 0.01 0.38 0.46 -0.55 8.37 8.67 1a03A20 LEU 48 HA 0.01 0.05 0.51 -0.75 4.35 4.17 1a03A20 LEU 48 HB2 0.01 0.08 0.23 -0.04 1.64 1.92 1a03A20 LEU 48 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1a03A20 LEU 48 HG 0.00 0.00 0.09 -0.04 1.64 1.70 1a03A20 LEU 48 HD13 0.00 0.00 0.09 -0.04 0.93 0.98 1a03A20 LEU 48 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 1a03A20 GLN 49 H 0.02 0.63 -0.14 -0.55 8.47 8.43 1a03A20 GLN 49 HA 0.03 0.09 0.36 -0.75 4.36 4.08 1a03A20 GLN 49 HB2 0.03 0.10 0.08 -0.04 2.15 2.31 1a03A20 GLN 49 HB3 0.02 -0.22 -0.14 -0.04 2.02 1.64 1a03A20 GLN 49 HG2 0.03 0.05 -0.10 -0.04 2.40 2.34 1a03A20 GLN 49 HG3 0.03 -0.03 -0.30 -0.04 2.39 2.05 1a03A20 GLN 49 HE21 0.04 -0.09 0.13 -0.04 6.97 7.01 1a03A20 GLN 49 HE22 0.06 0.04 -0.00 -0.04 7.69 7.74 1a03A20 ASP 50 H 0.02 0.23 -0.73 -0.55 8.40 7.37 1a03A20 ASP 50 HA 0.01 0.08 0.46 -0.75 4.63 4.43 1a03A20 ASP 50 HB2 0.01 0.18 -0.01 -0.04 2.71 2.85 1a03A20 ASP 50 HB3 0.01 0.03 -0.11 -0.04 2.70 2.59 1a03A20 ALA 51 H 0.02 0.62 0.03 -0.55 8.40 8.52 1a03A20 ALA 51 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1a03A20 ALA 51 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1a03A20 GLU 52 H 0.04 0.63 -0.26 -0.55 8.60 8.46 1a03A20 GLU 52 HA 0.08 0.01 0.37 -0.75 4.29 4.00 1a03A20 GLU 52 HB2 0.05 0.02 0.06 -0.04 2.09 2.19 1a03A20 GLU 52 HB3 0.05 0.16 0.11 -0.04 1.99 2.28 1a03A20 GLU 52 HG2 0.11 -0.03 -0.19 -0.04 2.34 2.19 1a03A20 GLU 52 HG3 0.11 -0.02 -0.00 -0.04 2.34 2.39 1a03A20 ILE 53 H 0.03 0.37 -0.22 -0.55 8.25 7.88 1a03A20 ILE 53 HA 0.01 0.02 0.33 -0.75 4.18 3.79 1a03A20 ILE 53 HB 0.00 0.02 0.15 -0.04 1.89 2.03 1a03A20 ILE 53 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1a03A20 ILE 53 HG13 0.03 0.04 -0.01 -0.04 1.21 1.23 1a03A20 ILE 53 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1a03A20 ILE 53 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1a03A20 VAL 54 H 0.02 0.77 -0.11 -0.55 8.24 8.37 1a03A20 VAL 54 HA -0.01 0.01 0.50 -0.75 4.13 3.88 1a03A20 VAL 54 HB 0.02 0.09 0.14 -0.04 2.12 2.32 1a03A20 VAL 54 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1a03A20 VAL 54 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1a03A20 LYS 55 H 0.04 0.65 -0.08 -0.55 8.42 8.47 1a03A20 LYS 55 HA 0.06 -0.01 0.41 -0.75 4.32 4.02 1a03A20 LYS 55 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 1a03A20 LYS 55 HB3 0.10 0.12 0.15 -0.04 1.79 2.12 1a03A20 LYS 55 HG2 0.13 -0.02 -0.18 -0.04 1.46 1.34 1a03A20 LYS 55 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 1a03A20 LYS 55 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 1a03A20 LYS 55 HD3 0.08 -0.00 -0.04 -0.04 1.68 1.68 1a03A20 LYS 55 HE2 0.07 -0.02 -0.06 -0.04 2.99 2.94 1a03A20 LYS 55 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.04 1a03A20 LEU 56 H 0.09 0.66 -0.19 -0.55 8.37 8.38 1a03A20 LEU 56 HA 0.17 -0.02 0.38 -0.75 4.35 4.12 1a03A20 LEU 56 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 1a03A20 LEU 56 HB3 -0.03 0.08 0.17 -0.04 1.64 1.82 1a03A20 LEU 56 HG -0.92 -0.05 -0.04 -0.04 1.64 0.59 1a03A20 LEU 56 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1a03A20 LEU 56 HD23 -0.23 -0.01 -0.23 -0.04 0.89 0.38 1a03A20 MET 57 H -0.05 0.75 -0.06 -0.55 8.47 8.56 1a03A20 MET 57 HA -0.11 -0.07 0.29 -0.75 4.52 3.87 1a03A20 MET 57 HB2 -0.07 0.03 0.12 -0.04 2.15 2.19 1a03A20 MET 57 HB3 -0.04 0.08 0.18 -0.04 2.03 2.21 1a03A20 MET 57 HG2 -0.07 -0.08 -0.03 -0.04 2.63 2.41 1a03A20 MET 57 HG3 -0.05 -0.00 -0.05 -0.04 2.56 2.42 1a03A20 MET 57 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.88 1a03A20 ASP 58 H -0.00 0.71 -0.11 -0.55 8.40 8.45 1a03A20 ASP 58 HA -0.00 -0.04 0.32 -0.75 4.63 4.15 1a03A20 ASP 58 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1a03A20 ASP 58 HB3 0.03 0.09 0.18 -0.04 2.70 2.97 1a03A20 ASP 59 H 0.07 0.71 -0.02 -0.55 8.40 8.61 1a03A20 ASP 59 HA 0.06 0.00 0.30 -0.75 4.63 4.24 1a03A20 ASP 59 HB2 0.12 -0.03 0.09 -0.04 2.71 2.85 1a03A20 ASP 59 HB3 0.32 0.06 0.10 -0.04 2.70 3.14 1a03A20 LEU 60 H -0.04 0.72 -0.04 -0.55 8.37 8.47 1a03A20 LEU 60 HA 0.03 -0.01 0.41 -0.75 4.35 4.02 1a03A20 LEU 60 HB2 -0.89 -0.04 0.05 -0.04 1.64 0.72 1a03A20 LEU 60 HB3 -0.28 0.09 0.02 -0.04 1.64 1.44 1a03A20 LEU 60 HG -0.11 -0.03 -0.30 -0.04 1.64 1.16 1a03A20 LEU 60 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.62 1a03A20 LEU 60 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.46 1a03A20 ASP 61 H -0.05 0.69 -0.11 -0.55 8.40 8.38 1a03A20 ASP 61 HA -0.03 -0.03 0.43 -0.75 4.63 4.24 1a03A20 ASP 61 HB2 -0.05 -0.03 0.00 -0.04 2.71 2.58 1a03A20 ASP 61 HB3 -0.03 0.13 0.01 -0.04 2.70 2.78 1a03A20 ARG 62 H -0.00 0.68 0.04 -0.55 8.46 8.62 1a03A20 ARG 62 HA 0.01 0.10 0.42 -0.75 4.34 4.11 1a03A20 ARG 62 HB2 0.02 0.17 -0.03 -0.04 1.90 2.02 1a03A20 ARG 62 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 1a03A20 ARG 62 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1a03A20 ARG 62 HG3 0.01 -0.04 -0.13 -0.04 1.67 1.47 1a03A20 ARG 62 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1a03A20 ARG 62 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1a03A20 ASN 63 H 0.00 0.53 0.35 -0.55 8.53 8.87 1a03A20 ASN 63 HA -0.00 0.11 0.37 -0.75 4.76 4.48 1a03A20 ASN 63 HB2 0.00 0.09 -0.05 -0.04 2.88 2.88 1a03A20 ASN 63 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 1a03A20 ASN 63 HD21 -0.00 0.07 0.14 -0.04 7.03 7.20 1a03A20 ASN 63 HD22 -0.00 -0.02 0.08 -0.04 7.74 7.75 1a03A20 LYS 64 H -0.00 0.62 0.09 -0.55 8.42 8.57 1a03A20 LYS 64 HA -0.00 0.09 0.55 -0.75 4.32 4.21 1a03A20 LYS 64 HB2 -0.01 0.05 0.29 -0.04 1.87 2.17 1a03A20 LYS 64 HB3 0.00 0.12 0.29 -0.04 1.79 2.15 1a03A20 LYS 64 HG2 0.01 0.12 0.24 -0.04 1.46 1.78 1a03A20 LYS 64 HG3 0.01 -0.06 0.22 -0.04 1.46 1.60 1a03A20 LYS 64 HD2 0.01 0.03 0.16 -0.04 1.69 1.84 1a03A20 LYS 64 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1a03A20 LYS 64 HE2 0.02 -0.07 0.10 -0.04 2.99 2.99 1a03A20 LYS 64 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1a03A20 ASP 65 H -0.01 0.62 -0.67 -0.55 8.40 7.79 1a03A20 ASP 65 HA -0.02 0.05 0.26 -0.75 4.63 4.17 1a03A20 ASP 65 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 1a03A20 ASP 65 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.75 1a03A20 GLN 66 H -0.01 0.54 -0.78 -0.55 8.47 7.67 1a03A20 GLN 66 HA -0.01 0.13 0.81 -0.75 4.36 4.54 1a03A20 GLN 66 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 1a03A20 GLN 66 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 1a03A20 GLN 66 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.33 1a03A20 GLN 66 HG3 -0.01 0.08 -0.08 -0.04 2.39 2.34 1a03A20 GLN 66 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1a03A20 GLN 66 HE22 -0.00 0.51 0.25 -0.04 7.69 8.40 1a03A20 GLU 67 H -0.01 0.30 0.18 -0.55 8.60 8.53 1a03A20 GLU 67 HA -0.02 0.12 0.78 -0.75 4.29 4.41 1a03A20 GLU 67 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.06 1a03A20 GLU 67 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 1a03A20 GLU 67 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 1a03A20 GLU 67 HG3 -0.02 -0.04 -0.28 -0.04 2.34 1.97 1a03A20 VAL 68 H -0.00 0.73 0.30 -0.55 8.24 8.72 1a03A20 VAL 68 HA 0.02 0.16 0.88 -0.75 4.13 4.44 1a03A20 VAL 68 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 1a03A20 VAL 68 HG13 0.03 0.03 -0.13 -0.04 0.97 0.85 1a03A20 VAL 68 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.77 1a03A20 ASN 69 H 0.06 0.22 0.20 -0.55 8.53 8.47 1a03A20 ASN 69 HA 0.13 0.13 0.66 -0.75 4.76 4.93 1a03A20 ASN 69 HB2 0.07 0.14 0.09 -0.04 2.88 3.13 1a03A20 ASN 69 HB3 0.07 -0.05 0.16 -0.04 2.79 2.93 1a03A20 ASN 69 HD21 0.08 0.08 0.03 -0.04 7.03 7.17 1a03A20 ASN 69 HD22 0.11 0.06 0.03 -0.04 7.74 7.90 1a03A20 PHE 70 H 0.28 0.26 0.26 -0.55 8.34 8.59 1a03A20 PHE 70 HA -0.12 0.09 0.51 -0.75 4.62 4.35 1a03A20 PHE 70 HB2 -0.23 0.32 0.26 -0.04 3.15 3.46 1a03A20 PHE 70 HB3 -0.05 -0.04 0.14 -0.04 3.06 3.08 1a03A20 PHE 70 HD2 -1.26 0.01 -0.03 -0.04 7.28 5.96 1a03A20 PHE 70 HE2 -0.27 0.04 -0.04 -0.04 7.38 7.07 1a03A20 PHE 70 HZ 0.01 0.02 -0.04 -0.04 7.32 7.26 1a03A20 GLN 71 H 0.15 0.09 -0.20 -0.55 8.47 7.96 1a03A20 GLN 71 HA -0.02 0.09 0.42 -0.75 4.36 4.09 1a03A20 GLN 71 HB2 0.08 0.03 0.10 -0.04 2.15 2.32 1a03A20 GLN 71 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 1a03A20 GLN 71 HG2 0.02 0.02 -0.15 -0.04 2.40 2.25 1a03A20 GLN 71 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1a03A20 GLN 71 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 1a03A20 GLN 71 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 1a03A20 GLU 72 H 0.05 0.25 -0.33 -0.55 8.60 8.02 1a03A20 GLU 72 HA 0.03 0.06 0.53 -0.75 4.29 4.16 1a03A20 GLU 72 HB2 0.06 0.06 0.20 -0.04 2.09 2.36 1a03A20 GLU 72 HB3 0.05 0.15 0.11 -0.04 1.99 2.26 1a03A20 GLU 72 HG2 0.03 0.06 0.07 -0.04 2.34 2.47 1a03A20 GLU 72 HG3 0.04 -0.14 0.10 -0.04 2.34 2.29 1a03A20 TYR 73 H 0.08 0.35 -0.07 -0.55 8.29 8.10 1a03A20 TYR 73 HA -0.02 0.04 0.44 -0.75 4.56 4.27 1a03A20 TYR 73 HB2 0.12 -0.02 0.07 -0.04 3.06 3.18 1a03A20 TYR 73 HB3 -0.38 0.09 0.23 -0.04 2.98 2.88 1a03A20 TYR 73 HD2 -0.47 0.00 -0.03 -0.04 7.15 6.61 1a03A20 TYR 73 HE2 0.15 -0.00 -0.06 -0.04 6.85 6.90 1a03A20 ILE 74 H -0.26 0.64 -0.09 -0.55 8.25 7.99 1a03A20 ILE 74 HA -0.29 0.02 0.45 -0.75 4.18 3.61 1a03A20 ILE 74 HB -0.18 0.11 0.20 -0.04 1.89 1.98 1a03A20 ILE 74 HG12 -1.03 0.11 0.03 -0.04 1.49 0.55 1a03A20 ILE 74 HG13 -0.24 -0.03 -0.02 -0.04 1.21 0.88 1a03A20 ILE 74 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1a03A20 ILE 74 HD13 -0.16 -0.00 -0.02 -0.04 0.88 0.65 1a03A20 THR 75 H -0.06 0.68 0.02 -0.55 8.28 8.38 1a03A20 THR 75 HA -0.06 -0.01 0.37 -0.75 4.39 3.94 1a03A20 THR 75 HB 0.01 0.05 0.17 -0.04 4.32 4.51 1a03A20 THR 75 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1a03A20 PHE 76 H 0.11 0.68 -0.26 -0.55 8.34 8.32 1a03A20 PHE 76 HA -0.08 -0.02 0.43 -0.75 4.62 4.20 1a03A20 PHE 76 HB2 -0.03 0.02 0.09 -0.04 3.15 3.18 1a03A20 PHE 76 HB3 -0.08 0.16 0.22 -0.04 3.06 3.33 1a03A20 PHE 76 HD2 -0.10 0.08 -0.08 -0.04 7.28 7.13 1a03A20 PHE 76 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 1a03A20 PHE 76 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1a03A20 LEU 77 H -0.08 0.52 -0.16 -0.55 8.37 8.11 1a03A20 LEU 77 HA -0.36 -0.03 0.44 -0.75 4.35 3.65 1a03A20 LEU 77 HB2 -0.27 0.08 0.20 -0.04 1.64 1.61 1a03A20 LEU 77 HB3 -0.18 0.08 0.18 -0.04 1.64 1.68 1a03A20 LEU 77 HG -0.16 -0.03 0.05 -0.04 1.64 1.46 1a03A20 LEU 77 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 1a03A20 LEU 77 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1a03A20 GLY 78 H -0.16 0.55 -0.12 -0.55 8.43 8.16 1a03A20 GLY 78 HA2 -0.14 -0.03 0.37 -0.51 4.01 3.70 1a03A20 GLY 78 HA3 -0.12 0.07 0.31 -0.51 4.01 3.77 1a03A20 ALA 79 H -0.19 0.69 -0.06 -0.55 8.40 8.30 1a03A20 ALA 79 HA -0.15 -0.02 0.35 -0.75 4.34 3.77 1a03A20 ALA 79 HB3 -0.16 0.02 0.10 -0.04 1.41 1.32 1a03A20 LEU 80 H -0.55 0.75 -0.01 -0.55 8.37 8.02 1a03A20 LEU 80 HA -0.55 -0.02 0.41 -0.75 4.35 3.44 1a03A20 LEU 80 HB2 -0.70 0.15 0.19 -0.04 1.64 1.25 1a03A20 LEU 80 HB3 -0.86 -0.05 -0.01 -0.04 1.64 0.68 1a03A20 LEU 80 HG -0.36 -0.04 0.03 -0.04 1.64 1.22 1a03A20 LEU 80 HD13 -0.88 0.02 -0.03 -0.04 0.93 -0.00 1a03A20 LEU 80 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.53 1a03A20 ALA 81 H -0.42 0.68 -0.09 -0.55 8.40 8.02 1a03A20 ALA 81 HA -0.31 -0.06 0.40 -0.75 4.34 3.61 1a03A20 ALA 81 HB3 -0.14 0.03 0.09 -0.04 1.41 1.34 1a03A20 MET 82 H -0.20 0.75 -0.05 -0.55 8.47 8.41 1a03A20 MET 82 HA -0.07 -0.04 0.42 -0.75 4.52 4.08 1a03A20 MET 82 HB2 -0.09 0.01 0.10 -0.04 2.15 2.13 1a03A20 MET 82 HB3 -0.12 0.10 0.16 -0.04 2.03 2.12 1a03A20 MET 82 HG2 -0.05 0.01 -0.14 -0.04 2.63 2.40 1a03A20 MET 82 HG3 -0.05 -0.05 0.05 -0.04 2.56 2.48 1a03A20 MET 82 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 1a03A20 ILE 83 H -0.20 0.68 -0.12 -0.55 8.25 8.06 1a03A20 ILE 83 HA -0.04 0.02 0.50 -0.75 4.18 3.91 1a03A20 ILE 83 HB -0.20 0.10 0.19 -0.04 1.89 1.94 1a03A20 ILE 83 HG12 -0.11 0.09 0.04 -0.04 1.49 1.47 1a03A20 ILE 83 HG13 -0.10 -0.07 -0.05 -0.04 1.21 0.96 1a03A20 ILE 83 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1a03A20 ILE 83 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 1a03A20 TYR 84 H -0.18 0.69 0.01 -0.55 8.29 8.26 1a03A20 TYR 84 HA -0.03 0.00 0.52 -0.75 4.56 4.29 1a03A20 TYR 84 HB2 -0.05 0.09 0.16 -0.04 3.06 3.22 1a03A20 TYR 84 HB3 -0.03 -0.15 0.06 -0.04 2.98 2.82 1a03A20 TYR 84 HD2 -0.05 -0.04 -0.04 -0.04 7.15 6.99 1a03A20 TYR 84 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.68 1a03A20 ASN 85 H 0.05 0.69 -0.21 -0.55 8.53 8.51 1a03A20 ASN 85 HA 0.01 0.08 0.37 -0.75 4.76 4.46 1a03A20 ASN 85 HB2 0.01 0.27 -0.26 -0.04 2.88 2.86 1a03A20 ASN 85 HB3 0.02 -0.06 0.04 -0.04 2.79 2.74 1a03A20 ASN 85 HD21 -0.02 0.61 0.18 -0.04 7.03 7.76 1a03A20 ASN 85 HD22 -0.01 -0.12 0.04 -0.04 7.74 7.60 1a03A20 GLU 86 H 0.03 0.71 0.55 -0.55 8.60 9.35 1a03A20 GLU 86 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1a03A20 GLU 86 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 1a03A20 GLU 86 HB3 0.01 0.00 0.17 -0.04 1.99 2.13 1a03A20 GLU 86 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.14 1a03A20 GLU 86 HG3 0.00 -0.01 0.05 -0.04 2.34 2.33 1a03A20 ALA 87 H 0.03 0.20 -0.26 -0.55 8.40 7.83 1a03A20 ALA 87 HA 0.01 0.06 0.31 -0.75 4.34 3.97 1a03A20 ALA 87 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 1a03A20 LEU 88 H 0.06 0.02 -0.48 -0.55 8.37 7.42 1a03A20 LEU 88 HA 0.02 -0.01 0.28 -0.75 4.35 3.89 1a03A20 LEU 88 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1a03A20 LEU 88 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 1a03A20 LEU 88 HG -0.01 0.05 -0.28 -0.04 1.64 1.36 1a03A20 LEU 88 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1a03A20 LEU 88 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.66 1a03A20 LYS 89 H 0.01 0.64 -0.11 -0.55 8.42 8.41 1a03A20 LYS 89 HA -0.00 -0.03 0.31 -0.75 4.32 3.85 1a03A20 LYS 89 HB2 0.00 0.07 0.16 -0.04 1.87 2.06 1a03A20 LYS 89 HB3 -0.00 -0.08 -0.01 -0.04 1.79 1.66 1a03A20 LYS 89 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1a03A20 LYS 89 HG3 -0.00 0.07 0.08 -0.04 1.46 1.57 1a03A20 LYS 89 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1a03A20 LYS 89 HD3 0.00 -0.01 -0.17 -0.04 1.68 1.47 1a03A20 LYS 89 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1a03A20 LYS 89 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1a03A20 GLY 90 H 0.01 0.60 -0.21 -0.55 8.43 8.28 1a03A20 GLY 90 HA2 0.00 0.01 0.17 -0.51 4.01 3.69 1a03A20 GLY 90 HA3 0.00 0.07 0.23 -0.51 4.01 3.80