============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -8.018 -12.548 -5.656 -99.200 -91.000 PHE 16 1.000 1.426 1.466 -7.522 -99.200 -91.000 PHE 42 1.000 7.216 4.558 -4.468 -99.200 -91.000 TYR 51 0.840 -9.222 3.220 2.469 -99.200 -91.000 TYR 65 0.840 -4.957 -1.157 7.908 -99.200 -91.000 PHE 72 1.000 -7.736 8.131 -4.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1aA5 GLY 1 HA2 -0.04 -0.08 0.23 -0.51 4.01 3.62 1p1aA5 GLY 1 HA3 -0.09 0.03 0.18 -0.51 4.01 3.62 1p1aA5 SER 2 H 0.01 0.10 0.11 -0.55 8.46 8.14 1p1aA5 SER 2 HA 0.04 0.06 0.41 -0.75 4.49 4.25 1p1aA5 SER 2 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 1p1aA5 SER 2 HB3 0.07 0.01 0.11 -0.04 3.93 4.08 1p1aA5 HIS 3 H -0.12 0.15 -0.23 -0.55 8.41 7.66 1p1aA5 HIS 3 HA -0.00 0.12 0.59 -0.75 4.63 4.57 1p1aA5 HIS 3 HB2 -0.00 0.01 -0.12 -0.04 3.26 3.11 1p1aA5 HIS 3 HB3 -0.00 0.03 -0.36 -0.04 3.20 2.83 1p1aA5 HIS 3 HD2 -0.00 -0.00 -0.30 -0.04 6.97 6.62 1p1aA5 HIS 3 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1p1aA5 MET 4 H 0.07 0.67 0.30 -0.55 8.47 8.96 1p1aA5 MET 4 HA -0.09 0.09 0.53 -0.75 4.52 4.30 1p1aA5 MET 4 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1p1aA5 MET 4 HB3 -0.05 0.06 -0.03 -0.04 2.03 1.96 1p1aA5 MET 4 HG2 -0.00 0.00 -0.12 -0.04 2.63 2.47 1p1aA5 MET 4 HG3 -0.01 -0.01 -0.31 -0.04 2.56 2.19 1p1aA5 MET 4 HE3 -0.06 0.02 -0.21 -0.04 2.10 1.81 1p1aA5 GLN 5 H -0.01 0.16 0.15 -0.55 8.47 8.22 1p1aA5 GLN 5 HA 0.03 0.27 1.04 -0.75 4.36 4.94 1p1aA5 GLN 5 HB2 0.08 -0.06 -0.08 -0.04 2.15 2.05 1p1aA5 GLN 5 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1p1aA5 GLN 5 HG2 0.01 0.05 -0.15 -0.04 2.40 2.26 1p1aA5 GLN 5 HG3 0.03 0.03 -0.17 -0.04 2.39 2.24 1p1aA5 GLN 5 HE21 0.04 -0.02 -0.13 -0.04 6.97 6.82 1p1aA5 GLN 5 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.60 1p1aA5 VAL 6 H -0.02 0.76 0.39 -0.55 8.24 8.82 1p1aA5 VAL 6 HA -0.04 0.19 0.76 -0.75 4.13 4.29 1p1aA5 VAL 6 HB -0.07 -0.04 -0.10 -0.04 2.12 1.86 1p1aA5 VAL 6 HG13 -0.09 0.03 -0.12 -0.04 0.97 0.75 1p1aA5 VAL 6 HG23 -0.07 0.00 -0.40 -0.04 0.95 0.44 1p1aA5 THR 7 H -0.01 0.33 0.22 -0.55 8.28 8.28 1p1aA5 THR 7 HA -0.12 0.15 0.88 -0.75 4.39 4.55 1p1aA5 THR 7 HB 0.11 0.10 0.15 -0.04 4.32 4.64 1p1aA5 THR 7 HG23 -0.02 -0.01 -0.15 -0.04 1.22 0.99 1p1aA5 LEU 8 H -0.43 0.84 0.45 -0.55 8.37 8.69 1p1aA5 LEU 8 HA -0.20 0.21 0.93 -0.75 4.35 4.53 1p1aA5 LEU 8 HB2 -1.81 -0.03 0.06 -0.04 1.64 -0.19 1p1aA5 LEU 8 HB3 -0.46 0.01 -0.08 -0.04 1.64 1.07 1p1aA5 LEU 8 HG -0.48 0.06 -0.13 -0.04 1.64 1.05 1p1aA5 LEU 8 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 1p1aA5 LEU 8 HD23 -0.14 -0.00 -0.41 -0.04 0.89 0.29 1p1aA5 LYS 9 H -0.11 0.73 0.49 -0.55 8.42 8.98 1p1aA5 LYS 9 HA -0.05 0.32 1.17 -0.75 4.32 5.01 1p1aA5 LYS 9 HB2 -0.14 0.00 0.06 -0.04 1.87 1.75 1p1aA5 LYS 9 HB3 -0.32 -0.04 -0.06 -0.04 1.79 1.33 1p1aA5 LYS 9 HG2 -0.11 0.11 0.03 -0.04 1.46 1.45 1p1aA5 LYS 9 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.23 1p1aA5 LYS 9 HD2 -1.13 -0.01 -0.09 -0.04 1.69 0.42 1p1aA5 LYS 9 HD3 -0.17 -0.03 -0.10 -0.04 1.68 1.35 1p1aA5 LYS 9 HE2 -0.11 0.02 -0.05 -0.04 2.99 2.81 1p1aA5 LYS 9 HE3 -0.25 -0.00 -0.08 -0.04 2.99 2.62 1p1aA5 THR 10 H 0.08 0.50 0.38 -0.55 8.28 8.69 1p1aA5 THR 10 HA 0.21 0.29 0.77 -0.75 4.39 4.91 1p1aA5 THR 10 HB 0.36 0.05 0.11 -0.04 4.32 4.79 1p1aA5 THR 10 HG23 0.18 0.07 -0.07 -0.04 1.22 1.36 1p1aA5 LEU 11 H 0.19 0.48 0.35 -0.55 8.37 8.83 1p1aA5 LEU 11 HA 0.05 0.08 0.61 -0.75 4.35 4.34 1p1aA5 LEU 11 HB2 0.02 0.01 0.23 -0.04 1.64 1.86 1p1aA5 LEU 11 HB3 0.06 0.04 0.28 -0.04 1.64 1.98 1p1aA5 LEU 11 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1p1aA5 LEU 11 HD13 -0.06 -0.03 0.10 -0.04 0.93 0.90 1p1aA5 LEU 11 HD23 -0.01 0.01 0.05 -0.04 0.89 0.91 1p1aA5 GLN 12 H 0.11 -0.05 -0.68 -0.55 8.47 7.30 1p1aA5 GLN 12 HA 0.03 0.20 0.66 -0.75 4.36 4.49 1p1aA5 GLN 12 HB2 0.09 -0.04 -0.00 -0.04 2.15 2.16 1p1aA5 GLN 12 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1p1aA5 GLN 12 HG2 0.02 -0.08 -0.34 -0.04 2.40 1.96 1p1aA5 GLN 12 HG3 0.02 0.02 -0.05 -0.04 2.39 2.34 1p1aA5 GLN 12 HE21 0.01 0.45 0.04 -0.04 6.97 7.43 1p1aA5 GLN 12 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 1p1aA5 GLN 13 H 0.04 0.38 -0.06 -0.55 8.47 8.28 1p1aA5 GLN 13 HA -0.00 0.05 0.34 -0.75 4.36 3.99 1p1aA5 GLN 13 HB2 0.01 0.11 -0.13 -0.04 2.15 2.10 1p1aA5 GLN 13 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1p1aA5 GLN 13 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1p1aA5 GLN 13 HG3 0.00 0.02 0.00 -0.04 2.39 2.37 1p1aA5 GLN 13 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 1p1aA5 GLN 13 HE22 0.02 0.26 -0.20 -0.04 7.69 7.73 1p1aA5 GLN 14 H 0.05 0.03 0.08 -0.55 8.47 8.08 1p1aA5 GLN 14 HA 0.02 0.17 0.74 -0.75 4.36 4.53 1p1aA5 GLN 14 HB2 0.03 0.13 -0.11 -0.04 2.15 2.16 1p1aA5 GLN 14 HB3 0.07 -0.09 -0.04 -0.04 2.02 1.91 1p1aA5 GLN 14 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 1p1aA5 GLN 14 HG3 0.07 0.03 -0.15 -0.04 2.39 2.29 1p1aA5 GLN 14 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1p1aA5 GLN 14 HE22 0.01 -0.01 0.06 -0.04 7.69 7.71 1p1aA5 THR 15 H 0.04 0.23 0.19 -0.55 8.28 8.19 1p1aA5 THR 15 HA 0.03 0.33 1.13 -0.75 4.39 5.13 1p1aA5 THR 15 HB -0.05 -0.00 -0.01 -0.04 4.32 4.21 1p1aA5 THR 15 HG23 -0.18 0.00 -0.23 -0.04 1.22 0.77 1p1aA5 PHE 16 H -0.23 0.73 0.42 -0.55 8.34 8.71 1p1aA5 PHE 16 HA -0.03 0.11 0.74 -0.75 4.62 4.68 1p1aA5 PHE 16 HB2 -0.05 0.01 0.09 -0.04 3.15 3.17 1p1aA5 PHE 16 HB3 -0.06 0.05 -0.15 -0.04 3.06 2.86 1p1aA5 PHE 16 HD2 -0.08 -0.01 -0.19 -0.04 7.28 6.96 1p1aA5 PHE 16 HE2 -0.16 -0.03 -0.17 -0.04 7.38 6.97 1p1aA5 PHE 16 HZ -0.26 -0.02 -0.14 -0.04 7.32 6.86 1p1aA5 LYS 17 H 0.10 0.19 0.20 -0.55 8.42 8.36 1p1aA5 LYS 17 HA -0.11 0.25 1.13 -0.75 4.32 4.83 1p1aA5 LYS 17 HB2 0.02 -0.03 0.08 -0.04 1.87 1.89 1p1aA5 LYS 17 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.75 1p1aA5 LYS 17 HG2 -0.03 0.05 -0.10 -0.04 1.46 1.33 1p1aA5 LYS 17 HG3 -0.03 -0.09 -0.42 -0.04 1.46 0.88 1p1aA5 LYS 17 HD2 0.01 0.01 -0.09 -0.04 1.69 1.57 1p1aA5 LYS 17 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1p1aA5 LYS 17 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1p1aA5 LYS 17 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1p1aA5 ILE 18 H -0.05 0.68 0.40 -0.55 8.25 8.73 1p1aA5 ILE 18 HA 0.04 0.12 0.72 -0.75 4.18 4.30 1p1aA5 ILE 18 HB -0.06 0.04 0.01 -0.04 1.89 1.84 1p1aA5 ILE 18 HG12 -0.01 -0.05 -0.41 -0.04 1.49 0.98 1p1aA5 ILE 18 HG13 0.13 0.00 -0.15 -0.04 1.21 1.15 1p1aA5 ILE 18 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 1p1aA5 ILE 18 HD13 0.20 0.06 -0.13 -0.04 0.88 0.97 1p1aA5 ASP 19 H 0.02 0.26 0.18 -0.55 8.40 8.31 1p1aA5 ASP 19 HA 0.04 0.29 0.93 -0.75 4.63 5.13 1p1aA5 ASP 19 HB2 0.15 0.02 -0.11 -0.04 2.71 2.73 1p1aA5 ASP 19 HB3 0.06 -0.01 -0.19 -0.04 2.70 2.52 1p1aA5 ILE 20 H 0.05 0.59 0.29 -0.55 8.25 8.64 1p1aA5 ILE 20 HA 0.03 0.12 0.51 -0.75 4.18 4.08 1p1aA5 ILE 20 HB 0.02 -0.09 0.09 -0.04 1.89 1.88 1p1aA5 ILE 20 HG12 0.02 0.19 -0.29 -0.04 1.49 1.38 1p1aA5 ILE 20 HG13 0.02 -0.09 -0.17 -0.04 1.21 0.93 1p1aA5 ILE 20 HG23 0.02 0.01 -0.26 -0.04 0.93 0.65 1p1aA5 ILE 20 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1p1aA5 ASP 21 H 0.03 0.09 0.16 -0.55 8.40 8.14 1p1aA5 ASP 21 HA 0.05 0.33 0.62 -0.75 4.63 4.87 1p1aA5 ASP 21 HB2 0.03 0.08 0.21 -0.04 2.71 2.99 1p1aA5 ASP 21 HB3 0.02 -0.13 0.18 -0.04 2.70 2.73 1p1aA5 PRO 22 HA -0.00 0.07 0.25 -0.51 4.44 4.25 1p1aA5 PRO 22 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 1p1aA5 PRO 22 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.99 1p1aA5 PRO 22 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.96 1p1aA5 PRO 22 HG3 -0.03 0.23 -0.05 -0.04 2.03 2.14 1p1aA5 PRO 22 HD2 0.01 0.18 0.04 -0.04 3.68 3.87 1p1aA5 PRO 22 HD3 0.00 0.03 -0.07 -0.04 3.65 3.57 1p1aA5 GLU 23 H 0.00 0.12 -0.34 -0.55 8.60 7.84 1p1aA5 GLU 23 HA -0.02 0.08 0.74 -0.75 4.29 4.34 1p1aA5 GLU 23 HB2 -0.01 0.04 -0.08 -0.04 2.09 1.99 1p1aA5 GLU 23 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 1p1aA5 GLU 23 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.34 1p1aA5 GLU 23 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.34 1p1aA5 GLU 24 H 0.01 0.29 -0.20 -0.55 8.60 8.16 1p1aA5 GLU 24 HA 0.01 0.12 0.74 -0.75 4.29 4.41 1p1aA5 GLU 24 HB2 0.02 0.14 0.13 -0.04 2.09 2.34 1p1aA5 GLU 24 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1p1aA5 GLU 24 HG2 0.01 -0.01 0.04 -0.04 2.34 2.35 1p1aA5 GLU 24 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1p1aA5 THR 25 H 0.03 0.10 0.10 -0.55 8.28 7.96 1p1aA5 THR 25 HA 0.07 0.25 0.50 -0.75 4.39 4.46 1p1aA5 THR 25 HB 0.06 0.02 -0.16 -0.04 4.32 4.20 1p1aA5 THR 25 HG23 0.02 0.01 -0.30 -0.04 1.22 0.91 1p1aA5 VAL 26 H 0.13 0.53 0.13 -0.55 8.24 8.48 1p1aA5 VAL 26 HA 0.05 0.02 0.31 -0.75 4.13 3.76 1p1aA5 VAL 26 HB 0.05 0.04 -0.38 -0.04 2.12 1.78 1p1aA5 VAL 26 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1p1aA5 VAL 26 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1p1aA5 LYS 27 H 0.05 0.19 -0.39 -0.55 8.42 7.71 1p1aA5 LYS 27 HA 0.03 0.08 0.40 -0.75 4.32 4.07 1p1aA5 LYS 27 HB2 0.03 0.19 0.17 -0.04 1.87 2.22 1p1aA5 LYS 27 HB3 0.03 -0.06 0.07 -0.04 1.79 1.78 1p1aA5 LYS 27 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1p1aA5 LYS 27 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1p1aA5 LYS 27 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.61 1p1aA5 LYS 27 HD3 0.02 -0.03 -0.39 -0.04 1.68 1.24 1p1aA5 LYS 27 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1p1aA5 LYS 27 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1p1aA5 ALA 28 H 0.03 0.38 -0.24 -0.55 8.40 8.03 1p1aA5 ALA 28 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1p1aA5 ALA 28 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1p1aA5 LEU 29 H 0.03 0.22 -0.17 -0.55 8.37 7.90 1p1aA5 LEU 29 HA 0.02 0.06 0.39 -0.75 4.35 4.06 1p1aA5 LEU 29 HB2 0.01 -0.00 -0.05 -0.04 1.64 1.56 1p1aA5 LEU 29 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1p1aA5 LEU 29 HG 0.00 0.05 -0.36 -0.04 1.64 1.29 1p1aA5 LEU 29 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1p1aA5 LEU 29 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.66 1p1aA5 LYS 30 H 0.03 0.62 -0.19 -0.55 8.42 8.33 1p1aA5 LYS 30 HA 0.04 0.09 0.59 -0.75 4.32 4.28 1p1aA5 LYS 30 HB2 0.05 -0.01 -0.09 -0.04 1.87 1.77 1p1aA5 LYS 30 HB3 0.03 0.10 -0.05 -0.04 1.79 1.83 1p1aA5 LYS 30 HG2 0.05 -0.05 -0.16 -0.04 1.46 1.27 1p1aA5 LYS 30 HG3 0.05 0.05 -0.15 -0.04 1.46 1.37 1p1aA5 LYS 30 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.51 1p1aA5 LYS 30 HD3 0.03 0.04 -0.11 -0.04 1.68 1.61 1p1aA5 LYS 30 HE2 0.04 0.09 0.06 -0.04 2.99 3.13 1p1aA5 LYS 30 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1p1aA5 GLU 31 H 0.03 0.56 -0.03 -0.55 8.60 8.61 1p1aA5 GLU 31 HA 0.03 0.02 0.55 -0.75 4.29 4.13 1p1aA5 GLU 31 HB2 0.02 -0.06 0.11 -0.04 2.09 2.12 1p1aA5 GLU 31 HB3 0.02 0.14 0.17 -0.04 1.99 2.28 1p1aA5 GLU 31 HG2 0.02 0.10 0.17 -0.04 2.34 2.58 1p1aA5 GLU 31 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.11 1p1aA5 LYS 32 H 0.02 0.40 -0.25 -0.55 8.42 8.04 1p1aA5 LYS 32 HA 0.01 0.04 0.29 -0.75 4.32 3.91 1p1aA5 LYS 32 HB2 0.01 -0.03 0.08 -0.04 1.87 1.90 1p1aA5 LYS 32 HB3 0.02 0.12 0.14 -0.04 1.79 2.03 1p1aA5 LYS 32 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1p1aA5 LYS 32 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 1p1aA5 LYS 32 HD2 0.05 -0.03 -0.09 -0.04 1.69 1.58 1p1aA5 LYS 32 HD3 0.04 -0.03 -0.44 -0.04 1.68 1.20 1p1aA5 LYS 32 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1p1aA5 LYS 32 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1p1aA5 ILE 33 H 0.03 0.33 -0.25 -0.55 8.25 7.81 1p1aA5 ILE 33 HA -0.02 0.08 0.38 -0.75 4.18 3.87 1p1aA5 ILE 33 HB -0.05 -0.03 0.03 -0.04 1.89 1.80 1p1aA5 ILE 33 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.44 1p1aA5 ILE 33 HG13 0.04 0.15 0.02 -0.04 1.21 1.38 1p1aA5 ILE 33 HG23 0.16 0.06 -0.03 -0.04 0.93 1.08 1p1aA5 ILE 33 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.47 1p1aA5 GLU 34 H 0.02 0.34 -0.37 -0.55 8.60 8.04 1p1aA5 GLU 34 HA 0.05 0.05 0.46 -0.75 4.29 4.09 1p1aA5 GLU 34 HB2 0.05 0.14 0.14 -0.04 2.09 2.39 1p1aA5 GLU 34 HB3 0.03 0.15 0.10 -0.04 1.99 2.22 1p1aA5 GLU 34 HG2 0.03 -0.11 -0.07 -0.04 2.34 2.15 1p1aA5 GLU 34 HG3 0.06 0.10 -0.25 -0.04 2.34 2.21 1p1aA5 SER 35 H -0.00 0.36 -0.32 -0.55 8.46 7.95 1p1aA5 SER 35 HA -0.01 0.02 0.45 -0.75 4.49 4.19 1p1aA5 SER 35 HB2 -0.01 0.21 0.10 -0.04 3.95 4.21 1p1aA5 SER 35 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.96 1p1aA5 GLU 36 H -0.06 0.25 -0.53 -0.55 8.60 7.71 1p1aA5 GLU 36 HA -0.07 0.12 0.68 -0.75 4.29 4.27 1p1aA5 GLU 36 HB2 -0.22 0.10 0.09 -0.04 2.09 2.03 1p1aA5 GLU 36 HB3 -0.20 -0.02 0.03 -0.04 1.99 1.75 1p1aA5 GLU 36 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.28 1p1aA5 GLU 36 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 1p1aA5 LYS 37 H -0.08 0.29 0.07 -0.55 8.42 8.14 1p1aA5 LYS 37 HA -0.05 0.16 0.74 -0.75 4.32 4.42 1p1aA5 LYS 37 HB2 -0.15 0.05 -0.03 -0.04 1.87 1.69 1p1aA5 LYS 37 HB3 0.10 -0.03 0.02 -0.04 1.79 1.84 1p1aA5 LYS 37 HG2 -0.28 0.07 -0.18 -0.04 1.46 1.04 1p1aA5 LYS 37 HG3 -0.46 -0.06 -0.34 -0.04 1.46 0.56 1p1aA5 LYS 37 HD2 -1.08 -0.00 -0.13 -0.04 1.69 0.44 1p1aA5 LYS 37 HD3 -0.49 -0.02 -0.11 -0.04 1.68 1.02 1p1aA5 LYS 37 HE2 -1.90 -0.01 -0.13 -0.04 2.99 0.91 1p1aA5 LYS 37 HE3 -1.20 -0.03 -0.14 -0.04 2.99 1.58 1p1aA5 GLY 38 H 0.01 0.32 0.13 -0.55 8.43 8.35 1p1aA5 GLY 38 HA2 0.02 0.14 0.41 -0.51 4.01 4.07 1p1aA5 GLY 38 HA3 0.03 0.07 0.30 -0.51 4.01 3.89 1p1aA5 LYS 39 H 0.02 0.20 0.13 -0.55 8.42 8.23 1p1aA5 LYS 39 HA 0.03 0.00 0.33 -0.75 4.32 3.93 1p1aA5 LYS 39 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1p1aA5 LYS 39 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1p1aA5 LYS 39 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1p1aA5 LYS 39 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 1p1aA5 LYS 39 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1p1aA5 LYS 39 HD3 0.02 -0.12 0.13 -0.04 1.68 1.66 1p1aA5 LYS 39 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1p1aA5 LYS 39 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1p1aA5 ASP 40 H 0.01 0.04 -0.31 -0.55 8.40 7.59 1p1aA5 ASP 40 HA -0.02 0.06 0.32 -0.75 4.63 4.24 1p1aA5 ASP 40 HB2 -0.00 -0.06 0.06 -0.04 2.71 2.67 1p1aA5 ASP 40 HB3 0.00 0.08 -0.00 -0.04 2.70 2.74 1p1aA5 ALA 41 H 0.01 0.22 -0.41 -0.55 8.40 7.68 1p1aA5 ALA 41 HA -0.21 0.14 0.77 -0.75 4.34 4.29 1p1aA5 ALA 41 HB3 -0.05 0.03 -0.08 -0.04 1.41 1.26 1p1aA5 PHE 42 H 0.09 0.45 -0.04 -0.55 8.34 8.29 1p1aA5 PHE 42 HA 0.01 0.17 0.65 -0.75 4.62 4.69 1p1aA5 PHE 42 HB2 -0.01 -0.03 -0.09 -0.04 3.15 2.98 1p1aA5 PHE 42 HB3 0.02 -0.03 -0.02 -0.04 3.06 2.99 1p1aA5 PHE 42 HD2 -0.00 0.02 -0.20 -0.04 7.28 7.05 1p1aA5 PHE 42 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.18 1p1aA5 PHE 42 HZ 0.03 -0.12 -0.06 -0.04 7.32 7.12 1p1aA5 PRO 43 HA 0.04 -0.01 0.48 -0.51 4.44 4.44 1p1aA5 PRO 43 HB2 0.01 -0.14 0.01 -0.04 2.28 2.12 1p1aA5 PRO 43 HB3 0.01 0.19 0.16 -0.04 2.02 2.33 1p1aA5 PRO 43 HG2 -0.01 -0.10 0.01 -0.04 2.03 1.89 1p1aA5 PRO 43 HG3 -0.03 0.13 -0.02 -0.04 2.03 2.07 1p1aA5 PRO 43 HD2 -0.07 0.17 -0.14 -0.04 3.68 3.61 1p1aA5 PRO 43 HD3 -0.05 0.24 -0.23 -0.04 3.65 3.57 1p1aA5 VAL 44 H 0.04 0.17 0.23 -0.55 8.24 8.13 1p1aA5 VAL 44 HA 0.05 0.13 0.36 -0.75 4.13 3.91 1p1aA5 VAL 44 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 1p1aA5 VAL 44 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1p1aA5 VAL 44 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 1p1aA5 ALA 45 H 0.02 0.01 -0.34 -0.55 8.40 7.55 1p1aA5 ALA 45 HA 0.02 0.09 0.48 -0.75 4.34 4.17 1p1aA5 ALA 45 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1p1aA5 GLY 46 H 0.02 0.36 -0.28 -0.55 8.43 7.99 1p1aA5 GLY 46 HA2 0.01 0.15 0.56 -0.51 4.01 4.23 1p1aA5 GLY 46 HA3 0.00 0.01 0.20 -0.51 4.01 3.72 1p1aA5 GLN 47 H 0.04 0.32 0.13 -0.55 8.47 8.42 1p1aA5 GLN 47 HA 0.04 0.13 0.83 -0.75 4.36 4.61 1p1aA5 GLN 47 HB2 0.19 0.06 0.10 -0.04 2.15 2.46 1p1aA5 GLN 47 HB3 0.13 -0.08 -0.10 -0.04 2.02 1.93 1p1aA5 GLN 47 HG2 0.08 0.01 -0.22 -0.04 2.40 2.23 1p1aA5 GLN 47 HG3 0.08 -0.05 -0.24 -0.04 2.39 2.13 1p1aA5 GLN 47 HE21 0.12 0.11 -0.30 -0.04 6.97 6.86 1p1aA5 GLN 47 HE22 0.10 -0.02 -0.03 -0.04 7.69 7.69 1p1aA5 LYS 48 H 0.08 0.72 0.28 -0.55 8.42 8.95 1p1aA5 LYS 48 HA 0.03 0.12 0.69 -0.75 4.32 4.41 1p1aA5 LYS 48 HB2 0.02 0.10 -0.38 -0.04 1.87 1.57 1p1aA5 LYS 48 HB3 0.03 -0.08 -0.24 -0.04 1.79 1.46 1p1aA5 LYS 48 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 1p1aA5 LYS 48 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 1p1aA5 LYS 48 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1p1aA5 LYS 48 HD3 0.01 -0.06 0.12 -0.04 1.68 1.72 1p1aA5 LYS 48 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 1p1aA5 LYS 48 HE3 0.02 0.18 -0.10 -0.04 2.99 3.05 1p1aA5 LEU 49 H 0.01 0.27 0.17 -0.55 8.37 8.28 1p1aA5 LEU 49 HA 0.04 0.32 1.03 -0.75 4.35 4.98 1p1aA5 LEU 49 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 1p1aA5 LEU 49 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1p1aA5 LEU 49 HG 0.04 0.11 -0.07 -0.04 1.64 1.68 1p1aA5 LEU 49 HD13 0.04 -0.04 -0.36 -0.04 0.93 0.52 1p1aA5 LEU 49 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.64 1p1aA5 ILE 50 H 0.03 0.70 0.38 -0.55 8.25 8.81 1p1aA5 ILE 50 HA 0.00 0.24 0.88 -0.75 4.18 4.55 1p1aA5 ILE 50 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 1p1aA5 ILE 50 HG12 0.02 -0.00 -0.46 -0.04 1.49 1.00 1p1aA5 ILE 50 HG13 0.02 0.00 -0.14 -0.04 1.21 1.05 1p1aA5 ILE 50 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1p1aA5 ILE 50 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1p1aA5 TYR 51 H 0.06 0.55 0.20 -0.55 8.29 8.55 1p1aA5 TYR 51 HA -0.02 0.18 1.04 -0.75 4.56 5.01 1p1aA5 TYR 51 HB2 -0.07 -0.03 0.01 -0.04 3.06 2.93 1p1aA5 TYR 51 HB3 -0.05 -0.00 0.18 -0.04 2.98 3.07 1p1aA5 TYR 51 HD2 0.01 0.09 -0.00 -0.04 7.15 7.20 1p1aA5 TYR 51 HE2 -0.03 0.11 -0.10 -0.04 6.85 6.79 1p1aA5 ALA 52 H -0.01 0.25 0.02 -0.55 8.40 8.11 1p1aA5 ALA 52 HA -0.08 0.04 0.30 -0.75 4.34 3.85 1p1aA5 ALA 52 HB3 -0.35 0.06 0.04 -0.04 1.41 1.11 1p1aA5 GLY 53 H -0.04 -0.05 -0.43 -0.55 8.43 7.36 1p1aA5 GLY 53 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.71 1p1aA5 GLY 53 HA3 -0.05 0.20 0.74 -0.51 4.01 4.38 1p1aA5 LYS 54 H -0.02 0.26 -0.04 -0.55 8.42 8.06 1p1aA5 LYS 54 HA 0.04 0.16 0.75 -0.75 4.32 4.52 1p1aA5 LYS 54 HB2 0.14 -0.09 0.09 -0.04 1.87 1.96 1p1aA5 LYS 54 HB3 0.15 0.00 -0.01 -0.04 1.79 1.89 1p1aA5 LYS 54 HG2 0.05 0.01 -0.08 -0.04 1.46 1.39 1p1aA5 LYS 54 HG3 -0.01 0.16 0.01 -0.04 1.46 1.58 1p1aA5 LYS 54 HD2 0.34 0.03 0.05 -0.04 1.69 2.07 1p1aA5 LYS 54 HD3 0.17 -0.04 0.01 -0.04 1.68 1.78 1p1aA5 LYS 54 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 1p1aA5 LYS 54 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1p1aA5 ILE 55 H 0.05 0.21 0.08 -0.55 8.25 8.04 1p1aA5 ILE 55 HA -0.01 0.16 0.59 -0.75 4.18 4.17 1p1aA5 ILE 55 HB 0.04 -0.02 0.18 -0.04 1.89 2.04 1p1aA5 ILE 55 HG12 0.03 0.00 0.05 -0.04 1.49 1.53 1p1aA5 ILE 55 HG13 0.02 0.02 0.01 -0.04 1.21 1.21 1p1aA5 ILE 55 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 1p1aA5 ILE 55 HD13 0.01 0.00 -0.21 -0.04 0.88 0.64 1p1aA5 LEU 56 H -0.11 0.28 0.18 -0.55 8.37 8.17 1p1aA5 LEU 56 HA -0.76 0.00 0.43 -0.75 4.35 3.28 1p1aA5 LEU 56 HB2 -0.17 0.07 -0.12 -0.04 1.64 1.38 1p1aA5 LEU 56 HB3 -0.25 -0.02 -0.12 -0.04 1.64 1.21 1p1aA5 LEU 56 HG -1.03 0.01 -0.06 -0.04 1.64 0.51 1p1aA5 LEU 56 HD13 -0.37 -0.00 -0.15 -0.04 0.93 0.36 1p1aA5 LEU 56 HD23 -0.17 -0.01 -0.18 -0.04 0.89 0.49 1p1aA5 ASN 57 H 0.05 0.16 0.18 -0.55 8.53 8.39 1p1aA5 ASN 57 HA 0.05 0.19 0.72 -0.75 4.76 4.96 1p1aA5 ASN 57 HB2 0.12 0.25 -0.10 -0.04 2.88 3.11 1p1aA5 ASN 57 HB3 0.24 -0.02 0.12 -0.04 2.79 3.08 1p1aA5 ASN 57 HD21 0.06 0.11 -0.03 -0.04 7.03 7.13 1p1aA5 ASN 57 HD22 0.05 0.02 -0.02 -0.04 7.74 7.74 1p1aA5 ASP 58 H 0.05 0.30 0.15 -0.55 8.40 8.35 1p1aA5 ASP 58 HA 0.05 -0.07 0.22 -0.75 4.63 4.07 1p1aA5 ASP 58 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1p1aA5 ASP 58 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 1p1aA5 ASP 59 H 0.06 0.07 -0.46 -0.55 8.40 7.53 1p1aA5 ASP 59 HA 0.03 0.16 0.73 -0.75 4.63 4.80 1p1aA5 ASP 59 HB2 0.03 -0.00 -0.11 -0.04 2.71 2.59 1p1aA5 ASP 59 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 1p1aA5 THR 60 H 0.10 0.36 -0.02 -0.55 8.28 8.17 1p1aA5 THR 60 HA -0.01 0.16 0.83 -0.75 4.39 4.62 1p1aA5 THR 60 HB 0.15 -0.05 0.09 -0.04 4.32 4.47 1p1aA5 THR 60 HG23 -0.28 0.03 -0.04 -0.04 1.22 0.89 1p1aA5 ALA 61 H -0.09 0.15 0.10 -0.55 8.40 8.02 1p1aA5 ALA 61 HA 0.01 0.14 0.12 -0.75 4.34 3.86 1p1aA5 ALA 61 HB3 -0.05 0.02 0.01 -0.04 1.41 1.36 1p1aA5 LEU 62 H 0.05 0.69 0.16 -0.55 8.37 8.71 1p1aA5 LEU 62 HA 0.28 -0.03 0.27 -0.75 4.35 4.11 1p1aA5 LEU 62 HB2 0.03 0.14 0.05 -0.04 1.64 1.83 1p1aA5 LEU 62 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 1p1aA5 LEU 62 HG 0.03 0.05 -0.16 -0.04 1.64 1.52 1p1aA5 LEU 62 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1p1aA5 LEU 62 HD23 0.10 0.01 -0.26 -0.04 0.89 0.69 1p1aA5 LYS 63 H -0.03 0.63 0.06 -0.55 8.42 8.51 1p1aA5 LYS 63 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1p1aA5 LYS 63 HB2 -0.04 0.00 0.11 -0.04 1.87 1.91 1p1aA5 LYS 63 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 1p1aA5 LYS 63 HG2 -0.05 0.00 -0.19 -0.04 1.46 1.17 1p1aA5 LYS 63 HG3 -0.04 -0.00 -0.06 -0.04 1.46 1.32 1p1aA5 LYS 63 HD2 -0.04 0.07 -0.00 -0.04 1.69 1.67 1p1aA5 LYS 63 HD3 -0.08 -0.14 -0.07 -0.04 1.68 1.34 1p1aA5 LYS 63 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.86 1p1aA5 LYS 63 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.81 1p1aA5 GLU 64 H -0.23 0.43 -0.33 -0.55 8.60 7.92 1p1aA5 GLU 64 HA -0.13 0.08 0.43 -0.75 4.29 3.91 1p1aA5 GLU 64 HB2 -0.58 0.13 0.05 -0.04 2.09 1.65 1p1aA5 GLU 64 HB3 -0.26 -0.01 0.05 -0.04 1.99 1.73 1p1aA5 GLU 64 HG2 -0.16 -0.04 0.04 -0.04 2.34 2.13 1p1aA5 GLU 64 HG3 -0.17 -0.09 0.07 -0.04 2.34 2.11 1p1aA5 TYR 65 H -0.34 0.31 -0.28 -0.55 8.29 7.43 1p1aA5 TYR 65 HA 0.05 0.10 0.51 -0.75 4.56 4.47 1p1aA5 TYR 65 HB2 -0.06 0.05 -0.01 -0.04 3.06 2.99 1p1aA5 TYR 65 HB3 0.09 -0.04 0.04 -0.04 2.98 3.03 1p1aA5 TYR 65 HD2 -0.00 0.08 -0.06 -0.04 7.15 7.13 1p1aA5 TYR 65 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 1p1aA5 LYS 66 H 0.00 0.26 -0.57 -0.55 8.42 7.56 1p1aA5 LYS 66 HA 0.01 0.08 0.29 -0.75 4.32 3.94 1p1aA5 LYS 66 HB2 0.10 0.07 -0.03 -0.04 1.87 1.96 1p1aA5 LYS 66 HB3 0.05 -0.05 0.14 -0.04 1.79 1.88 1p1aA5 LYS 66 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1p1aA5 LYS 66 HG3 0.01 0.08 -0.19 -0.04 1.46 1.33 1p1aA5 LYS 66 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1p1aA5 LYS 66 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1p1aA5 LYS 66 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1p1aA5 LYS 66 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1p1aA5 ILE 67 H -0.07 0.07 -0.20 -0.55 8.25 7.51 1p1aA5 ILE 67 HA -0.71 0.07 0.42 -0.75 4.18 3.21 1p1aA5 ILE 67 HB -0.20 -0.02 -0.11 -0.04 1.89 1.52 1p1aA5 ILE 67 HG12 -0.79 0.07 -0.14 -0.04 1.49 0.59 1p1aA5 ILE 67 HG13 -0.09 0.08 -0.07 -0.04 1.21 1.09 1p1aA5 ILE 67 HG23 -0.52 0.01 -0.14 -0.04 0.93 0.25 1p1aA5 ILE 67 HD13 -0.24 -0.02 -0.10 -0.04 0.88 0.48 1p1aA5 ASP 68 H -0.10 0.15 0.15 -0.55 8.40 8.05 1p1aA5 ASP 68 HA -0.02 0.16 0.83 -0.75 4.63 4.85 1p1aA5 ASP 68 HB2 0.05 0.17 -0.05 -0.04 2.71 2.84 1p1aA5 ASP 68 HB3 0.08 -0.03 0.13 -0.04 2.70 2.84 1p1aA5 GLU 69 H -0.01 0.18 0.18 -0.55 8.60 8.40 1p1aA5 GLU 69 HA -0.01 0.32 0.34 -0.75 4.29 4.18 1p1aA5 GLU 69 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1p1aA5 GLU 69 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 1p1aA5 GLU 69 HG2 -0.03 0.15 0.10 -0.04 2.34 2.53 1p1aA5 GLU 69 HG3 -0.03 -0.02 0.14 -0.04 2.34 2.40 1p1aA5 LYS 70 H 0.01 -0.02 -0.35 -0.55 8.42 7.51 1p1aA5 LYS 70 HA 0.03 0.20 0.75 -0.75 4.32 4.55 1p1aA5 LYS 70 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 1p1aA5 LYS 70 HB3 0.02 0.01 -0.02 -0.04 1.79 1.75 1p1aA5 LYS 70 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1p1aA5 LYS 70 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 1p1aA5 LYS 70 HD2 0.01 0.05 -0.37 -0.04 1.69 1.33 1p1aA5 LYS 70 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1p1aA5 LYS 70 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1p1aA5 LYS 70 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1p1aA5 ASN 71 H 0.03 0.30 -0.06 -0.55 8.53 8.25 1p1aA5 ASN 71 HA -0.06 0.14 0.77 -0.75 4.76 4.85 1p1aA5 ASN 71 HB2 0.14 0.01 0.16 -0.04 2.88 3.15 1p1aA5 ASN 71 HB3 0.07 0.01 0.18 -0.04 2.79 3.01 1p1aA5 ASN 71 HD21 0.18 0.03 0.05 -0.04 7.03 7.25 1p1aA5 ASN 71 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1p1aA5 PHE 72 H -0.27 0.15 0.20 -0.55 8.34 7.86 1p1aA5 PHE 72 HA 0.01 0.27 1.00 -0.75 4.62 5.15 1p1aA5 PHE 72 HB2 -0.03 0.06 0.01 -0.04 3.15 3.15 1p1aA5 PHE 72 HB3 -0.01 0.02 -0.19 -0.04 3.06 2.84 1p1aA5 PHE 72 HD2 0.01 0.03 -0.26 -0.04 7.28 7.01 1p1aA5 PHE 72 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.28 1p1aA5 PHE 72 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1p1aA5 VAL 73 H 0.19 0.70 0.48 -0.55 8.24 9.05 1p1aA5 VAL 73 HA 0.24 0.09 0.96 -0.75 4.13 4.66 1p1aA5 VAL 73 HB -0.00 0.05 0.07 -0.04 2.12 2.20 1p1aA5 VAL 73 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.76 1p1aA5 VAL 73 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1p1aA5 VAL 74 H 0.11 0.69 0.47 -0.55 8.24 8.96 1p1aA5 VAL 74 HA 0.05 0.29 1.05 -0.75 4.13 4.77 1p1aA5 VAL 74 HB 0.07 -0.07 0.08 -0.04 2.12 2.16 1p1aA5 VAL 74 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 1p1aA5 VAL 74 HG23 0.14 -0.00 -0.08 -0.04 0.95 0.96 1p1aA5 VAL 75 H 0.09 0.70 0.43 -0.55 8.24 8.90 1p1aA5 VAL 75 HA 0.10 0.23 1.06 -0.75 4.13 4.77 1p1aA5 VAL 75 HB 0.19 -0.05 0.05 -0.04 2.12 2.27 1p1aA5 VAL 75 HG13 0.22 0.02 -0.04 -0.04 0.97 1.13 1p1aA5 VAL 75 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 1p1aA5 MET 76 H 0.13 0.79 0.39 -0.55 8.47 9.23 1p1aA5 MET 76 HA 0.08 0.06 0.81 -0.75 4.52 4.72 1p1aA5 MET 76 HB2 0.05 -0.01 -0.13 -0.04 2.15 2.01 1p1aA5 MET 76 HB3 0.03 0.05 0.10 -0.04 2.03 2.17 1p1aA5 MET 76 HG2 0.06 0.04 -0.20 -0.04 2.63 2.48 1p1aA5 MET 76 HG3 0.07 -0.09 -0.53 -0.04 2.56 1.97 1p1aA5 MET 76 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.95 1p1aA5 VAL 77 H -0.02 0.21 0.23 -0.55 8.24 8.11 1p1aA5 VAL 77 HA -0.00 0.17 0.75 -0.75 4.13 4.29 1p1aA5 VAL 77 HB -0.05 0.11 -0.01 -0.04 2.12 2.12 1p1aA5 VAL 77 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.64 1p1aA5 VAL 77 HG23 -0.09 -0.02 -0.05 -0.04 0.95 0.75 1p1aA5 THR 78 H -0.00 0.82 0.23 -0.55 8.28 8.78 1p1aA5 THR 78 HA -0.01 0.06 0.55 -0.75 4.39 4.23 1p1aA5 THR 78 HB 0.00 -0.07 0.10 -0.04 4.32 4.32 1p1aA5 THR 78 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1p1aA5 LYS 79 H -0.00 0.05 0.09 -0.55 8.42 8.01 1p1aA5 LYS 79 HA -0.00 0.02 0.46 -0.75 4.32 4.04 1p1aA5 LYS 79 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1p1aA5 LYS 79 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1p1aA5 LYS 79 HG2 0.00 -0.08 -0.05 -0.04 1.46 1.29 1p1aA5 LYS 79 HG3 0.00 0.25 -0.29 -0.04 1.46 1.38 1p1aA5 LYS 79 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 1p1aA5 LYS 79 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.58 1p1aA5 LYS 79 HE2 0.00 -0.09 0.04 -0.04 2.99 2.89 1p1aA5 LYS 79 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.84 1p1aA5 PRO 80 HA 0.00 0.19 0.58 -0.51 4.44 4.70 1p1aA5 PRO 80 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 1p1aA5 PRO 80 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1p1aA5 PRO 80 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1p1aA5 PRO 80 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1p1aA5 PRO 80 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1p1aA5 PRO 80 HD3 -0.01 0.13 0.20 -0.04 3.65 3.94 1p1aA5 LYS 81 H 0.01 0.64 0.35 -0.55 8.42 8.86 1p1aA5 LYS 81 HA 0.01 0.07 0.19 -0.75 4.32 3.84 1p1aA5 LYS 81 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 1p1aA5 LYS 81 HB3 0.01 0.12 0.17 -0.04 1.79 2.05 1p1aA5 LYS 81 HG2 0.01 -0.02 0.15 -0.04 1.46 1.55 1p1aA5 LYS 81 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.27 1p1aA5 LYS 81 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1p1aA5 LYS 81 HD3 0.01 0.01 0.06 -0.04 1.68 1.73 1p1aA5 LYS 81 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1p1aA5 LYS 81 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1p1aA5 ALA 82 H 0.00 0.04 -0.38 -0.55 8.40 7.52 1p1aA5 ALA 82 HA 0.00 0.02 0.55 -0.75 4.34 4.16 1p1aA5 ALA 82 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1p1aA5 VAL 83 H 0.00 0.27 0.31 -0.55 8.24 8.27 1p1aA5 VAL 83 HA 0.00 0.10 0.71 -0.75 4.13 4.18 1p1aA5 VAL 83 HB 0.00 0.14 -0.29 -0.04 2.12 1.94 1p1aA5 VAL 83 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 1p1aA5 VAL 83 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 1p1aA5 SER 84 H 0.00 0.22 0.17 -0.55 8.46 8.31 1p1aA5 SER 84 HA 0.00 0.11 0.80 -0.75 4.49 4.66 1p1aA5 SER 84 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1p1aA5 SER 84 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1p1aA5 THR 85 H 0.00 0.12 0.06 -0.55 8.28 7.91 1p1aA5 THR 85 HA 0.00 0.12 0.29 -0.75 4.39 4.05 1p1aA5 THR 85 HB 0.00 0.03 0.07 -0.04 4.32 4.38 1p1aA5 THR 85 HG23 0.00 0.01 0.02 -0.04 1.22 1.22