============================================================================= 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 -3.734 -13.090 -4.018 -99.200 -91.000 PHE 16 1.000 1.543 1.431 -7.489 -99.200 -91.000 PHE 42 1.000 7.715 4.191 -5.550 -99.200 -91.000 TYR 51 0.840 -9.064 3.153 2.421 -99.200 -91.000 TYR 65 0.840 -5.386 -0.165 8.885 -99.200 -91.000 PHE 72 1.000 -8.016 8.012 -4.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1aA3 GLY 1 HA2 -0.35 -0.06 0.16 -0.51 4.01 3.26 1p1aA3 GLY 1 HA3 -0.13 0.01 0.13 -0.51 4.01 3.50 1p1aA3 SER 2 H -0.12 0.10 0.07 -0.55 8.46 7.97 1p1aA3 SER 2 HA -0.02 0.03 0.32 -0.75 4.49 4.06 1p1aA3 SER 2 HB2 0.01 0.11 -0.01 -0.04 3.95 4.03 1p1aA3 SER 2 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 1p1aA3 HIS 3 H -0.09 -0.03 -0.34 -0.55 8.41 7.41 1p1aA3 HIS 3 HA -0.00 0.03 0.35 -0.75 4.63 4.25 1p1aA3 HIS 3 HB2 -0.00 -0.06 -0.16 -0.04 3.26 3.00 1p1aA3 HIS 3 HB3 -0.00 0.10 -0.13 -0.04 3.20 3.12 1p1aA3 HIS 3 HD2 -0.00 0.09 -0.29 -0.04 6.97 6.73 1p1aA3 HIS 3 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 1p1aA3 MET 4 H 0.06 0.67 0.34 -0.55 8.47 9.00 1p1aA3 MET 4 HA 0.03 0.14 0.70 -0.75 4.52 4.64 1p1aA3 MET 4 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 1p1aA3 MET 4 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 1p1aA3 MET 4 HG2 -0.01 0.03 -0.06 -0.04 2.63 2.55 1p1aA3 MET 4 HG3 -0.03 -0.02 -0.36 -0.04 2.56 2.11 1p1aA3 MET 4 HE3 -0.05 0.02 -0.23 -0.04 2.10 1.79 1p1aA3 GLN 5 H 0.01 0.16 0.13 -0.55 8.47 8.23 1p1aA3 GLN 5 HA -0.01 0.24 1.10 -0.75 4.36 4.94 1p1aA3 GLN 5 HB2 0.01 0.11 -0.03 -0.04 2.15 2.20 1p1aA3 GLN 5 HB3 0.03 -0.06 -0.16 -0.04 2.02 1.79 1p1aA3 GLN 5 HG2 0.01 -0.09 0.06 -0.04 2.40 2.34 1p1aA3 GLN 5 HG3 0.00 0.06 -0.13 -0.04 2.39 2.29 1p1aA3 GLN 5 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.88 1p1aA3 GLN 5 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1p1aA3 VAL 6 H -0.03 0.70 0.35 -0.55 8.24 8.70 1p1aA3 VAL 6 HA -0.05 0.19 0.77 -0.75 4.13 4.28 1p1aA3 VAL 6 HB -0.08 -0.03 -0.07 -0.04 2.12 1.89 1p1aA3 VAL 6 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.66 1p1aA3 VAL 6 HG23 -0.09 -0.01 -0.38 -0.04 0.95 0.44 1p1aA3 THR 7 H -0.03 0.27 0.22 -0.55 8.28 8.19 1p1aA3 THR 7 HA -0.12 0.20 1.01 -0.75 4.39 4.73 1p1aA3 THR 7 HB 0.11 0.12 0.19 -0.04 4.32 4.70 1p1aA3 THR 7 HG23 -0.01 -0.02 -0.16 -0.04 1.22 1.00 1p1aA3 LEU 8 H -0.40 0.84 0.45 -0.55 8.37 8.71 1p1aA3 LEU 8 HA -0.17 0.26 0.87 -0.75 4.35 4.56 1p1aA3 LEU 8 HB2 -1.68 -0.02 0.10 -0.04 1.64 -0.00 1p1aA3 LEU 8 HB3 -0.43 0.01 -0.07 -0.04 1.64 1.11 1p1aA3 LEU 8 HG -0.51 0.05 -0.16 -0.04 1.64 0.97 1p1aA3 LEU 8 HD13 -0.23 -0.00 -0.14 -0.04 0.93 0.51 1p1aA3 LEU 8 HD23 -0.15 0.01 -0.37 -0.04 0.89 0.34 1p1aA3 LYS 9 H -0.06 0.70 0.50 -0.55 8.42 9.01 1p1aA3 LYS 9 HA -0.07 0.28 1.03 -0.75 4.32 4.81 1p1aA3 LYS 9 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 1p1aA3 LYS 9 HB3 -0.09 0.06 0.02 -0.04 1.79 1.74 1p1aA3 LYS 9 HG2 -0.30 0.04 -0.07 -0.04 1.46 1.09 1p1aA3 LYS 9 HG3 -0.44 -0.04 -0.13 -0.04 1.46 0.81 1p1aA3 LYS 9 HD2 -0.65 -0.03 -0.09 -0.04 1.69 0.88 1p1aA3 LYS 9 HD3 -0.33 0.03 -0.07 -0.04 1.68 1.27 1p1aA3 LYS 9 HE2 -2.09 -0.02 -0.12 -0.04 2.99 0.73 1p1aA3 LYS 9 HE3 -1.15 -0.00 -0.08 -0.04 2.99 1.72 1p1aA3 THR 10 H 0.06 0.58 0.38 -0.55 8.28 8.75 1p1aA3 THR 10 HA 0.16 0.26 0.80 -0.75 4.39 4.86 1p1aA3 THR 10 HB 0.26 -0.05 0.12 -0.04 4.32 4.61 1p1aA3 THR 10 HG23 0.33 0.07 -0.10 -0.04 1.22 1.47 1p1aA3 LEU 11 H 0.09 0.26 0.25 -0.55 8.37 8.43 1p1aA3 LEU 11 HA 0.03 0.11 0.59 -0.75 4.35 4.33 1p1aA3 LEU 11 HB2 0.01 -0.00 0.17 -0.04 1.64 1.78 1p1aA3 LEU 11 HB3 0.01 0.04 0.13 -0.04 1.64 1.77 1p1aA3 LEU 11 HG 0.03 0.16 0.27 -0.04 1.64 2.07 1p1aA3 LEU 11 HD13 -0.01 -0.01 0.12 -0.04 0.93 1.00 1p1aA3 LEU 11 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 1p1aA3 GLN 12 H 0.07 0.03 -0.19 -0.55 8.47 7.84 1p1aA3 GLN 12 HA 0.02 0.15 0.46 -0.75 4.36 4.23 1p1aA3 GLN 12 HB2 0.10 -0.04 -0.00 -0.04 2.15 2.16 1p1aA3 GLN 12 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1p1aA3 GLN 12 HG2 0.03 0.04 0.01 -0.04 2.40 2.45 1p1aA3 GLN 12 HG3 0.01 0.04 -0.02 -0.04 2.39 2.37 1p1aA3 GLN 12 HE21 -0.09 0.03 0.01 -0.04 6.97 6.88 1p1aA3 GLN 12 HE22 -0.25 0.07 0.02 -0.04 7.69 7.48 1p1aA3 GLN 13 H 0.04 0.31 -0.62 -0.55 8.47 7.66 1p1aA3 GLN 13 HA 0.00 0.07 0.29 -0.75 4.36 3.96 1p1aA3 GLN 13 HB2 0.01 0.11 0.09 -0.04 2.15 2.31 1p1aA3 GLN 13 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 1p1aA3 GLN 13 HG2 0.01 0.05 -0.26 -0.04 2.40 2.15 1p1aA3 GLN 13 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 1p1aA3 GLN 13 HE21 0.01 0.45 0.03 -0.04 6.97 7.42 1p1aA3 GLN 13 HE22 0.01 -0.08 0.05 -0.04 7.69 7.63 1p1aA3 GLN 14 H 0.05 0.05 0.05 -0.55 8.47 8.07 1p1aA3 GLN 14 HA 0.02 0.18 0.75 -0.75 4.36 4.55 1p1aA3 GLN 14 HB2 0.05 0.11 -0.17 -0.04 2.15 2.09 1p1aA3 GLN 14 HB3 0.10 -0.10 -0.06 -0.04 2.02 1.92 1p1aA3 GLN 14 HG2 0.09 0.04 -0.12 -0.04 2.40 2.37 1p1aA3 GLN 14 HG3 0.03 0.02 0.08 -0.04 2.39 2.49 1p1aA3 GLN 14 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1p1aA3 GLN 14 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1p1aA3 THR 15 H 0.04 0.24 0.19 -0.55 8.28 8.20 1p1aA3 THR 15 HA 0.02 0.38 1.03 -0.75 4.39 5.06 1p1aA3 THR 15 HB -0.05 -0.01 -0.03 -0.04 4.32 4.19 1p1aA3 THR 15 HG23 -0.16 0.00 -0.19 -0.04 1.22 0.83 1p1aA3 PHE 16 H -0.17 0.56 0.37 -0.55 8.34 8.55 1p1aA3 PHE 16 HA -0.03 0.11 0.62 -0.75 4.62 4.56 1p1aA3 PHE 16 HB2 -0.05 0.01 0.10 -0.04 3.15 3.17 1p1aA3 PHE 16 HB3 -0.06 0.07 -0.09 -0.04 3.06 2.93 1p1aA3 PHE 16 HD2 -0.07 -0.02 -0.23 -0.04 7.28 6.91 1p1aA3 PHE 16 HE2 -0.12 -0.03 -0.15 -0.04 7.38 7.04 1p1aA3 PHE 16 HZ -0.20 -0.01 -0.12 -0.04 7.32 6.96 1p1aA3 LYS 17 H 0.14 0.25 0.21 -0.55 8.42 8.46 1p1aA3 LYS 17 HA -0.11 0.23 0.97 -0.75 4.32 4.66 1p1aA3 LYS 17 HB2 -0.01 0.05 -0.04 -0.04 1.87 1.83 1p1aA3 LYS 17 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 1p1aA3 LYS 17 HG2 0.03 -0.10 -0.02 -0.04 1.46 1.33 1p1aA3 LYS 17 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1p1aA3 LYS 17 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 1p1aA3 LYS 17 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1p1aA3 LYS 17 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 1p1aA3 LYS 17 HE3 0.01 -0.00 -0.13 -0.04 2.99 2.83 1p1aA3 ILE 18 H -0.02 0.54 0.35 -0.55 8.25 8.57 1p1aA3 ILE 18 HA 0.05 0.15 0.74 -0.75 4.18 4.36 1p1aA3 ILE 18 HB 0.03 0.01 -0.02 -0.04 1.89 1.87 1p1aA3 ILE 18 HG12 0.12 0.02 -0.13 -0.04 1.49 1.47 1p1aA3 ILE 18 HG13 0.05 -0.04 -0.19 -0.04 1.21 0.98 1p1aA3 ILE 18 HG23 0.12 0.02 -0.11 -0.04 0.93 0.92 1p1aA3 ILE 18 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1p1aA3 ASP 19 H 0.02 0.23 0.16 -0.55 8.40 8.26 1p1aA3 ASP 19 HA -0.01 0.24 1.09 -0.75 4.63 5.19 1p1aA3 ASP 19 HB2 0.11 0.07 -0.15 -0.04 2.71 2.70 1p1aA3 ASP 19 HB3 0.05 -0.02 -0.26 -0.04 2.70 2.42 1p1aA3 ILE 20 H -0.09 0.70 0.32 -0.55 8.25 8.63 1p1aA3 ILE 20 HA -0.56 0.12 0.57 -0.75 4.18 3.56 1p1aA3 ILE 20 HB -0.16 -0.07 0.06 -0.04 1.89 1.68 1p1aA3 ILE 20 HG12 -0.08 0.16 -0.34 -0.04 1.49 1.18 1p1aA3 ILE 20 HG13 -0.07 -0.08 -0.18 -0.04 1.21 0.84 1p1aA3 ILE 20 HG23 -0.09 0.00 -0.30 -0.04 0.93 0.50 1p1aA3 ILE 20 HD13 -0.06 0.02 -0.17 -0.04 0.88 0.62 1p1aA3 ASP 21 H -0.30 0.12 0.13 -0.55 8.40 7.79 1p1aA3 ASP 21 HA 0.07 0.22 0.53 -0.75 4.63 4.70 1p1aA3 ASP 21 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 1p1aA3 ASP 21 HB3 -0.03 -0.11 0.15 -0.04 2.70 2.67 1p1aA3 PRO 22 HA -0.01 0.08 0.29 -0.51 4.44 4.28 1p1aA3 PRO 22 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 1p1aA3 PRO 22 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1p1aA3 PRO 22 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 1p1aA3 PRO 22 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 1p1aA3 PRO 22 HD2 0.06 0.16 0.26 -0.04 3.68 4.12 1p1aA3 PRO 22 HD3 0.06 0.12 0.33 -0.04 3.65 4.12 1p1aA3 GLU 23 H 0.01 0.12 -0.34 -0.55 8.60 7.84 1p1aA3 GLU 23 HA 0.00 0.08 0.75 -0.75 4.29 4.37 1p1aA3 GLU 23 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 1p1aA3 GLU 23 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 1p1aA3 GLU 23 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 1p1aA3 GLU 23 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1p1aA3 GLU 24 H -0.01 0.35 -0.21 -0.55 8.60 8.19 1p1aA3 GLU 24 HA -0.00 0.12 0.75 -0.75 4.29 4.40 1p1aA3 GLU 24 HB2 -0.03 0.17 0.11 -0.04 2.09 2.29 1p1aA3 GLU 24 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.01 1p1aA3 GLU 24 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 1p1aA3 GLU 24 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.33 1p1aA3 THR 25 H 0.01 0.11 0.11 -0.55 8.28 7.96 1p1aA3 THR 25 HA 0.04 0.24 0.64 -0.75 4.39 4.55 1p1aA3 THR 25 HB 0.04 0.03 -0.11 -0.04 4.32 4.24 1p1aA3 THR 25 HG23 0.02 0.00 -0.30 -0.04 1.22 0.90 1p1aA3 VAL 26 H 0.06 0.54 0.15 -0.55 8.24 8.43 1p1aA3 VAL 26 HA -0.01 0.03 0.34 -0.75 4.13 3.73 1p1aA3 VAL 26 HB 0.01 0.02 -0.40 -0.04 2.12 1.71 1p1aA3 VAL 26 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.69 1p1aA3 VAL 26 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 1p1aA3 LYS 27 H 0.01 0.19 -0.35 -0.55 8.42 7.73 1p1aA3 LYS 27 HA 0.01 0.08 0.37 -0.75 4.32 4.02 1p1aA3 LYS 27 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 1p1aA3 LYS 27 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1p1aA3 LYS 27 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1p1aA3 LYS 27 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1p1aA3 LYS 27 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1p1aA3 LYS 27 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1p1aA3 LYS 27 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1p1aA3 LYS 27 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1p1aA3 ALA 28 H -0.00 0.31 -0.23 -0.55 8.40 7.94 1p1aA3 ALA 28 HA -0.01 0.06 0.39 -0.75 4.34 4.03 1p1aA3 ALA 28 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1p1aA3 LEU 29 H -0.02 0.23 -0.17 -0.55 8.37 7.87 1p1aA3 LEU 29 HA -0.02 0.04 0.28 -0.75 4.35 3.90 1p1aA3 LEU 29 HB2 -0.04 -0.00 -0.05 -0.04 1.64 1.50 1p1aA3 LEU 29 HB3 -0.03 0.04 0.04 -0.04 1.64 1.66 1p1aA3 LEU 29 HG -0.03 0.05 -0.35 -0.04 1.64 1.27 1p1aA3 LEU 29 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1p1aA3 LEU 29 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 1p1aA3 LYS 30 H 0.00 0.61 -0.19 -0.55 8.42 8.28 1p1aA3 LYS 30 HA 0.04 0.08 0.53 -0.75 4.32 4.22 1p1aA3 LYS 30 HB2 0.01 -0.07 -0.08 -0.04 1.87 1.69 1p1aA3 LYS 30 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1p1aA3 LYS 30 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.37 1p1aA3 LYS 30 HG3 0.03 0.01 -0.16 -0.04 1.46 1.30 1p1aA3 LYS 30 HD2 0.03 -0.06 -0.33 -0.04 1.69 1.29 1p1aA3 LYS 30 HD3 0.04 0.10 -0.01 -0.04 1.68 1.77 1p1aA3 LYS 30 HE2 0.01 -0.13 -0.08 -0.04 2.99 2.75 1p1aA3 LYS 30 HE3 0.02 -0.10 -0.04 -0.04 2.99 2.83 1p1aA3 GLU 31 H 0.01 0.48 -0.10 -0.55 8.60 8.44 1p1aA3 GLU 31 HA 0.02 0.03 0.67 -0.75 4.29 4.26 1p1aA3 GLU 31 HB2 0.01 0.10 0.20 -0.04 2.09 2.36 1p1aA3 GLU 31 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1p1aA3 GLU 31 HG2 0.02 -0.08 0.07 -0.04 2.34 2.31 1p1aA3 GLU 31 HG3 0.01 0.06 0.08 -0.04 2.34 2.46 1p1aA3 LYS 32 H 0.01 0.54 -0.08 -0.55 8.42 8.33 1p1aA3 LYS 32 HA 0.00 0.02 0.23 -0.75 4.32 3.82 1p1aA3 LYS 32 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1p1aA3 LYS 32 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 1p1aA3 LYS 32 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.33 1p1aA3 LYS 32 HG3 0.02 0.12 0.02 -0.04 1.46 1.58 1p1aA3 LYS 32 HD2 0.03 -0.04 -0.13 -0.04 1.69 1.52 1p1aA3 LYS 32 HD3 0.04 -0.02 -0.40 -0.04 1.68 1.26 1p1aA3 LYS 32 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1p1aA3 LYS 32 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1p1aA3 ILE 33 H 0.03 0.29 -0.42 -0.55 8.25 7.60 1p1aA3 ILE 33 HA -0.03 0.05 0.44 -0.75 4.18 3.89 1p1aA3 ILE 33 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 1p1aA3 ILE 33 HG12 0.12 -0.02 -0.06 -0.04 1.49 1.49 1p1aA3 ILE 33 HG13 0.07 0.13 -0.06 -0.04 1.21 1.32 1p1aA3 ILE 33 HG23 0.18 0.05 -0.07 -0.04 0.93 1.05 1p1aA3 ILE 33 HD13 0.09 0.01 -0.25 -0.04 0.88 0.68 1p1aA3 GLU 34 H 0.03 0.37 -0.31 -0.55 8.60 8.14 1p1aA3 GLU 34 HA 0.07 0.14 0.46 -0.75 4.29 4.21 1p1aA3 GLU 34 HB2 0.06 0.09 0.19 -0.04 2.09 2.39 1p1aA3 GLU 34 HB3 0.03 0.12 0.14 -0.04 1.99 2.24 1p1aA3 GLU 34 HG2 0.03 -0.10 -0.12 -0.04 2.34 2.11 1p1aA3 GLU 34 HG3 0.06 0.09 -0.08 -0.04 2.34 2.38 1p1aA3 SER 35 H -0.01 0.32 -0.32 -0.55 8.46 7.91 1p1aA3 SER 35 HA -0.01 0.01 0.43 -0.75 4.49 4.17 1p1aA3 SER 35 HB2 -0.01 0.22 0.09 -0.04 3.95 4.20 1p1aA3 SER 35 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 1p1aA3 GLU 36 H -0.08 0.19 -0.48 -0.55 8.60 7.69 1p1aA3 GLU 36 HA -0.10 0.11 0.62 -0.75 4.29 4.17 1p1aA3 GLU 36 HB2 -0.25 0.08 0.10 -0.04 2.09 1.98 1p1aA3 GLU 36 HB3 -0.27 -0.02 0.00 -0.04 1.99 1.67 1p1aA3 GLU 36 HG2 -0.05 0.13 -0.04 -0.04 2.34 2.34 1p1aA3 GLU 36 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.15 1p1aA3 LYS 37 H -0.16 0.28 -0.03 -0.55 8.42 7.95 1p1aA3 LYS 37 HA -0.13 0.15 0.74 -0.75 4.32 4.33 1p1aA3 LYS 37 HB2 -0.64 0.08 -0.03 -0.04 1.87 1.23 1p1aA3 LYS 37 HB3 -0.23 -0.03 0.02 -0.04 1.79 1.51 1p1aA3 LYS 37 HG2 -0.41 0.06 -0.15 -0.04 1.46 0.93 1p1aA3 LYS 37 HG3 -0.62 -0.08 -0.41 -0.04 1.46 0.30 1p1aA3 LYS 37 HD2 -1.41 0.00 -0.12 -0.04 1.69 0.13 1p1aA3 LYS 37 HD3 -0.79 -0.02 -0.10 -0.04 1.68 0.74 1p1aA3 LYS 37 HE2 -1.90 -0.01 -0.13 -0.04 2.99 0.91 1p1aA3 LYS 37 HE3 -1.30 -0.03 -0.14 -0.04 2.99 1.48 1p1aA3 GLY 38 H -0.01 0.29 0.06 -0.55 8.43 8.22 1p1aA3 GLY 38 HA2 0.02 0.05 0.37 -0.51 4.01 3.93 1p1aA3 GLY 38 HA3 0.04 0.10 0.44 -0.51 4.01 4.09 1p1aA3 LYS 39 H 0.03 0.20 0.12 -0.55 8.42 8.22 1p1aA3 LYS 39 HA 0.05 0.05 0.29 -0.75 4.32 3.96 1p1aA3 LYS 39 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 1p1aA3 LYS 39 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 1p1aA3 LYS 39 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1p1aA3 LYS 39 HG3 0.01 0.05 -0.18 -0.04 1.46 1.30 1p1aA3 LYS 39 HD2 0.02 -0.06 0.11 -0.04 1.69 1.71 1p1aA3 LYS 39 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1p1aA3 LYS 39 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 1p1aA3 LYS 39 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 1p1aA3 ASP 40 H 0.03 0.05 -0.34 -0.55 8.40 7.59 1p1aA3 ASP 40 HA -0.00 0.08 0.34 -0.75 4.63 4.29 1p1aA3 ASP 40 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 1p1aA3 ASP 40 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 1p1aA3 ALA 41 H 0.05 0.26 -0.37 -0.55 8.40 7.79 1p1aA3 ALA 41 HA -0.14 0.13 0.75 -0.75 4.34 4.32 1p1aA3 ALA 41 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1p1aA3 PHE 42 H 0.13 0.41 -0.03 -0.55 8.34 8.30 1p1aA3 PHE 42 HA 0.01 0.16 0.61 -0.75 4.62 4.65 1p1aA3 PHE 42 HB2 -0.02 0.01 -0.11 -0.04 3.15 3.00 1p1aA3 PHE 42 HB3 0.01 -0.05 -0.08 -0.04 3.06 2.90 1p1aA3 PHE 42 HD2 0.01 0.03 -0.24 -0.04 7.28 7.03 1p1aA3 PHE 42 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 1p1aA3 PHE 42 HZ 0.02 -0.09 -0.07 -0.04 7.32 7.14 1p1aA3 PRO 43 HA 0.05 -0.02 0.53 -0.51 4.44 4.48 1p1aA3 PRO 43 HB2 0.01 -0.13 -0.07 -0.04 2.28 2.05 1p1aA3 PRO 43 HB3 0.01 0.21 0.11 -0.04 2.02 2.30 1p1aA3 PRO 43 HG2 -0.01 -0.05 -0.06 -0.04 2.03 1.87 1p1aA3 PRO 43 HG3 -0.02 0.08 -0.06 -0.04 2.03 2.00 1p1aA3 PRO 43 HD2 -0.06 0.18 -0.17 -0.04 3.68 3.59 1p1aA3 PRO 43 HD3 -0.03 0.16 -0.27 -0.04 3.65 3.46 1p1aA3 VAL 44 H 0.04 0.13 0.20 -0.55 8.24 8.06 1p1aA3 VAL 44 HA 0.04 0.17 0.29 -0.75 4.13 3.88 1p1aA3 VAL 44 HB 0.03 0.05 0.18 -0.04 2.12 2.33 1p1aA3 VAL 44 HG13 0.02 0.00 0.06 -0.04 0.97 1.01 1p1aA3 VAL 44 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1p1aA3 ALA 45 H 0.02 0.05 -0.13 -0.55 8.40 7.78 1p1aA3 ALA 45 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1p1aA3 ALA 45 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1p1aA3 GLY 46 H 0.01 0.31 -0.59 -0.55 8.43 7.62 1p1aA3 GLY 46 HA2 0.00 0.18 0.73 -0.51 4.01 4.41 1p1aA3 GLY 46 HA3 -0.00 -0.09 0.17 -0.51 4.01 3.58 1p1aA3 GLN 47 H 0.02 0.28 0.03 -0.55 8.47 8.25 1p1aA3 GLN 47 HA 0.02 0.02 0.96 -0.75 4.36 4.60 1p1aA3 GLN 47 HB2 0.08 0.05 0.14 -0.04 2.15 2.38 1p1aA3 GLN 47 HB3 0.04 0.01 -0.18 -0.04 2.02 1.85 1p1aA3 GLN 47 HG2 0.06 0.07 -0.08 -0.04 2.40 2.40 1p1aA3 GLN 47 HG3 0.08 -0.08 -0.22 -0.04 2.39 2.12 1p1aA3 GLN 47 HE21 0.09 0.10 -0.14 -0.04 6.97 6.97 1p1aA3 GLN 47 HE22 0.15 0.05 -0.21 -0.04 7.69 7.63 1p1aA3 LYS 48 H 0.03 0.70 0.38 -0.55 8.42 8.98 1p1aA3 LYS 48 HA 0.01 0.11 0.77 -0.75 4.32 4.46 1p1aA3 LYS 48 HB2 0.01 0.07 -0.25 -0.04 1.87 1.67 1p1aA3 LYS 48 HB3 0.01 -0.05 -0.08 -0.04 1.79 1.63 1p1aA3 LYS 48 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1p1aA3 LYS 48 HG3 -0.00 0.06 -0.07 -0.04 1.46 1.41 1p1aA3 LYS 48 HD2 -0.01 -0.09 0.17 -0.04 1.69 1.72 1p1aA3 LYS 48 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1p1aA3 LYS 48 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1p1aA3 LYS 48 HE3 -0.01 0.04 0.05 -0.04 2.99 3.02 1p1aA3 LEU 49 H -0.01 0.22 0.20 -0.55 8.37 8.24 1p1aA3 LEU 49 HA 0.01 0.35 1.03 -0.75 4.35 4.99 1p1aA3 LEU 49 HB2 -0.06 -0.06 -0.00 -0.04 1.64 1.48 1p1aA3 LEU 49 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.46 1p1aA3 LEU 49 HG 0.00 0.09 -0.11 -0.04 1.64 1.59 1p1aA3 LEU 49 HD13 0.02 0.01 -0.34 -0.04 0.93 0.57 1p1aA3 LEU 49 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1p1aA3 ILE 50 H 0.02 0.68 0.37 -0.55 8.25 8.77 1p1aA3 ILE 50 HA -0.01 0.24 0.85 -0.75 4.18 4.50 1p1aA3 ILE 50 HB 0.03 0.02 0.09 -0.04 1.89 1.99 1p1aA3 ILE 50 HG12 0.01 0.02 -0.38 -0.04 1.49 1.10 1p1aA3 ILE 50 HG13 0.01 0.00 -0.12 -0.04 1.21 1.06 1p1aA3 ILE 50 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 1p1aA3 ILE 50 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.78 1p1aA3 TYR 51 H 0.06 0.59 0.22 -0.55 8.29 8.61 1p1aA3 TYR 51 HA -0.03 0.16 1.06 -0.75 4.56 5.00 1p1aA3 TYR 51 HB2 -0.07 -0.03 -0.02 -0.04 3.06 2.90 1p1aA3 TYR 51 HB3 -0.05 0.00 0.19 -0.04 2.98 3.08 1p1aA3 TYR 51 HD2 0.01 0.06 -0.02 -0.04 7.15 7.16 1p1aA3 TYR 51 HE2 -0.04 0.10 -0.13 -0.04 6.85 6.75 1p1aA3 ALA 52 H -0.03 0.23 0.06 -0.55 8.40 8.12 1p1aA3 ALA 52 HA -0.09 0.05 0.32 -0.75 4.34 3.86 1p1aA3 ALA 52 HB3 -0.35 0.06 0.04 -0.04 1.41 1.12 1p1aA3 GLY 53 H -0.03 -0.05 -0.42 -0.55 8.43 7.38 1p1aA3 GLY 53 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 1p1aA3 GLY 53 HA3 -0.03 0.20 0.75 -0.51 4.01 4.42 1p1aA3 LYS 54 H -0.00 0.25 -0.05 -0.55 8.42 8.06 1p1aA3 LYS 54 HA 0.07 0.15 0.76 -0.75 4.32 4.55 1p1aA3 LYS 54 HB2 0.15 -0.08 0.13 -0.04 1.87 2.03 1p1aA3 LYS 54 HB3 0.27 -0.00 -0.01 -0.04 1.79 2.00 1p1aA3 LYS 54 HG2 0.10 0.01 -0.07 -0.04 1.46 1.46 1p1aA3 LYS 54 HG3 0.03 0.14 -0.00 -0.04 1.46 1.58 1p1aA3 LYS 54 HD2 0.41 0.00 0.05 -0.04 1.69 2.11 1p1aA3 LYS 54 HD3 0.27 -0.03 0.01 -0.04 1.68 1.89 1p1aA3 LYS 54 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 1p1aA3 LYS 54 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1p1aA3 ILE 55 H 0.08 0.21 0.09 -0.55 8.25 8.08 1p1aA3 ILE 55 HA -0.03 0.15 0.66 -0.75 4.18 4.21 1p1aA3 ILE 55 HB 0.05 -0.02 0.18 -0.04 1.89 2.06 1p1aA3 ILE 55 HG12 0.01 0.02 -0.13 -0.04 1.49 1.36 1p1aA3 ILE 55 HG13 0.03 0.02 -0.06 -0.04 1.21 1.15 1p1aA3 ILE 55 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 1p1aA3 ILE 55 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 1p1aA3 LEU 56 H -0.17 0.28 0.18 -0.55 8.37 8.10 1p1aA3 LEU 56 HA -0.96 -0.00 0.34 -0.75 4.35 2.97 1p1aA3 LEU 56 HB2 -0.19 0.10 -0.05 -0.04 1.64 1.45 1p1aA3 LEU 56 HB3 -0.23 -0.03 -0.09 -0.04 1.64 1.25 1p1aA3 LEU 56 HG -0.73 -0.00 -0.05 -0.04 1.64 0.83 1p1aA3 LEU 56 HD13 -0.48 -0.00 -0.14 -0.04 0.93 0.26 1p1aA3 LEU 56 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.51 1p1aA3 ASN 57 H -0.04 0.15 0.18 -0.55 8.53 8.28 1p1aA3 ASN 57 HA 0.03 0.19 0.81 -0.75 4.76 5.03 1p1aA3 ASN 57 HB2 0.13 0.24 -0.07 -0.04 2.88 3.14 1p1aA3 ASN 57 HB3 0.22 -0.04 0.12 -0.04 2.79 3.04 1p1aA3 ASN 57 HD21 0.08 0.02 -0.16 -0.04 7.03 6.94 1p1aA3 ASN 57 HD22 0.05 0.04 -0.09 -0.04 7.74 7.70 1p1aA3 ASP 58 H 0.03 0.29 0.16 -0.55 8.40 8.34 1p1aA3 ASP 58 HA 0.02 -0.11 0.24 -0.75 4.63 4.03 1p1aA3 ASP 58 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1p1aA3 ASP 58 HB3 0.02 0.11 0.09 -0.04 2.70 2.87 1p1aA3 ASP 59 H 0.04 0.09 -0.28 -0.55 8.40 7.71 1p1aA3 ASP 59 HA 0.03 0.17 0.80 -0.75 4.63 4.87 1p1aA3 ASP 59 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1p1aA3 ASP 59 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.63 1p1aA3 THR 60 H 0.08 0.37 -0.10 -0.55 8.28 8.08 1p1aA3 THR 60 HA 0.02 0.15 0.82 -0.75 4.39 4.63 1p1aA3 THR 60 HB 0.27 -0.02 0.13 -0.04 4.32 4.66 1p1aA3 THR 60 HG23 -0.17 0.05 -0.05 -0.04 1.22 1.00 1p1aA3 ALA 61 H -0.01 0.16 0.11 -0.55 8.40 8.12 1p1aA3 ALA 61 HA 0.03 0.12 0.19 -0.75 4.34 3.93 1p1aA3 ALA 61 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1p1aA3 LEU 62 H 0.03 0.74 0.23 -0.55 8.37 8.82 1p1aA3 LEU 62 HA 0.17 -0.01 0.20 -0.75 4.35 3.96 1p1aA3 LEU 62 HB2 0.00 0.17 0.11 -0.04 1.64 1.88 1p1aA3 LEU 62 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1p1aA3 LEU 62 HG 0.02 0.02 -0.20 -0.04 1.64 1.44 1p1aA3 LEU 62 HD13 -0.03 0.01 -0.21 -0.04 0.93 0.66 1p1aA3 LEU 62 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 1p1aA3 LYS 63 H 0.00 0.46 0.04 -0.55 8.42 8.38 1p1aA3 LYS 63 HA -0.00 0.04 0.50 -0.75 4.32 4.10 1p1aA3 LYS 63 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1p1aA3 LYS 63 HB3 -0.01 0.11 0.11 -0.04 1.79 1.96 1p1aA3 LYS 63 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 1p1aA3 LYS 63 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1p1aA3 LYS 63 HD2 -0.01 0.14 0.07 -0.04 1.69 1.85 1p1aA3 LYS 63 HD3 -0.02 -0.08 -0.12 -0.04 1.68 1.41 1p1aA3 LYS 63 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1p1aA3 LYS 63 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1p1aA3 GLU 64 H -0.06 0.44 -0.40 -0.55 8.60 8.04 1p1aA3 GLU 64 HA -0.11 0.09 0.52 -0.75 4.29 4.04 1p1aA3 GLU 64 HB2 -0.34 0.11 0.04 -0.04 2.09 1.86 1p1aA3 GLU 64 HB3 -0.26 -0.01 0.08 -0.04 1.99 1.76 1p1aA3 GLU 64 HG2 -0.08 0.02 0.02 -0.04 2.34 2.25 1p1aA3 GLU 64 HG3 -0.08 -0.05 0.03 -0.04 2.34 2.21 1p1aA3 TYR 65 H -0.03 0.33 -0.24 -0.55 8.29 7.80 1p1aA3 TYR 65 HA 0.05 0.13 0.60 -0.75 4.56 4.59 1p1aA3 TYR 65 HB2 -0.05 0.13 0.09 -0.04 3.06 3.18 1p1aA3 TYR 65 HB3 0.05 -0.03 0.06 -0.04 2.98 3.01 1p1aA3 TYR 65 HD2 0.03 0.05 -0.08 -0.04 7.15 7.10 1p1aA3 TYR 65 HE2 0.02 0.02 -0.10 -0.04 6.85 6.74 1p1aA3 LYS 66 H 0.03 0.20 -0.49 -0.55 8.42 7.60 1p1aA3 LYS 66 HA 0.02 0.05 0.30 -0.75 4.32 3.94 1p1aA3 LYS 66 HB2 0.10 0.07 -0.06 -0.04 1.87 1.93 1p1aA3 LYS 66 HB3 0.06 -0.05 0.15 -0.04 1.79 1.90 1p1aA3 LYS 66 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 1p1aA3 LYS 66 HG3 0.01 0.06 -0.20 -0.04 1.46 1.29 1p1aA3 LYS 66 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1p1aA3 LYS 66 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 1p1aA3 LYS 66 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 1p1aA3 LYS 66 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1p1aA3 ILE 67 H -0.06 0.07 -0.24 -0.55 8.25 7.47 1p1aA3 ILE 67 HA -0.61 0.08 0.42 -0.75 4.18 3.33 1p1aA3 ILE 67 HB -0.21 -0.02 -0.10 -0.04 1.89 1.52 1p1aA3 ILE 67 HG12 -0.87 0.08 -0.12 -0.04 1.49 0.54 1p1aA3 ILE 67 HG13 -0.14 0.03 -0.10 -0.04 1.21 0.96 1p1aA3 ILE 67 HG23 -0.55 0.02 -0.07 -0.04 0.93 0.29 1p1aA3 ILE 67 HD13 -0.24 -0.03 -0.08 -0.04 0.88 0.49 1p1aA3 ASP 68 H -0.12 0.16 0.15 -0.55 8.40 8.04 1p1aA3 ASP 68 HA -0.01 0.18 0.83 -0.75 4.63 4.87 1p1aA3 ASP 68 HB2 0.06 0.19 -0.14 -0.04 2.71 2.78 1p1aA3 ASP 68 HB3 0.07 -0.05 0.09 -0.04 2.70 2.77 1p1aA3 GLU 69 H 0.00 0.15 0.19 -0.55 8.60 8.40 1p1aA3 GLU 69 HA -0.00 0.24 0.40 -0.75 4.29 4.18 1p1aA3 GLU 69 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1p1aA3 GLU 69 HB3 0.00 -0.00 0.17 -0.04 1.99 2.12 1p1aA3 GLU 69 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 1p1aA3 GLU 69 HG3 0.01 0.04 -0.14 -0.04 2.34 2.21 1p1aA3 LYS 70 H 0.02 -0.05 -0.29 -0.55 8.42 7.55 1p1aA3 LYS 70 HA 0.05 0.21 0.63 -0.75 4.32 4.46 1p1aA3 LYS 70 HB2 0.03 0.01 0.15 -0.04 1.87 2.02 1p1aA3 LYS 70 HB3 0.03 0.06 -0.05 -0.04 1.79 1.79 1p1aA3 LYS 70 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 1p1aA3 LYS 70 HG3 0.02 -0.10 -0.06 -0.04 1.46 1.28 1p1aA3 LYS 70 HD2 0.02 0.01 -0.23 -0.04 1.69 1.44 1p1aA3 LYS 70 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 1p1aA3 LYS 70 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1p1aA3 LYS 70 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1p1aA3 ASN 71 H 0.04 0.14 -0.12 -0.55 8.53 8.04 1p1aA3 ASN 71 HA -0.08 0.17 0.62 -0.75 4.76 4.72 1p1aA3 ASN 71 HB2 0.14 -0.05 0.12 -0.04 2.88 3.04 1p1aA3 ASN 71 HB3 0.01 0.02 0.18 -0.04 2.79 2.95 1p1aA3 ASN 71 HD21 -0.18 0.01 0.09 -0.04 7.03 6.91 1p1aA3 ASN 71 HD22 -0.07 0.00 0.02 -0.04 7.74 7.65 1p1aA3 PHE 72 H -0.37 0.18 0.18 -0.55 8.34 7.78 1p1aA3 PHE 72 HA 0.02 0.24 0.89 -0.75 4.62 5.02 1p1aA3 PHE 72 HB2 -0.02 0.05 -0.04 -0.04 3.15 3.11 1p1aA3 PHE 72 HB3 -0.00 0.03 -0.23 -0.04 3.06 2.82 1p1aA3 PHE 72 HD2 0.01 0.03 -0.29 -0.04 7.28 6.99 1p1aA3 PHE 72 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 1p1aA3 PHE 72 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1p1aA3 VAL 73 H 0.19 0.72 0.47 -0.55 8.24 9.08 1p1aA3 VAL 73 HA 0.25 0.06 1.02 -0.75 4.13 4.70 1p1aA3 VAL 73 HB 0.18 -0.04 0.08 -0.04 2.12 2.29 1p1aA3 VAL 73 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 1p1aA3 VAL 73 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1p1aA3 VAL 74 H 0.10 0.63 0.45 -0.55 8.24 8.87 1p1aA3 VAL 74 HA 0.06 0.23 1.00 -0.75 4.13 4.66 1p1aA3 VAL 74 HB 0.06 -0.09 0.14 -0.04 2.12 2.19 1p1aA3 VAL 74 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 1p1aA3 VAL 74 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 1p1aA3 VAL 75 H 0.06 0.76 0.40 -0.55 8.24 8.90 1p1aA3 VAL 75 HA 0.06 0.21 1.01 -0.75 4.13 4.66 1p1aA3 VAL 75 HB 0.21 0.06 -0.00 -0.04 2.12 2.34 1p1aA3 VAL 75 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1p1aA3 VAL 75 HG23 0.23 -0.03 -0.08 -0.04 0.95 1.02 1p1aA3 MET 76 H 0.06 0.78 0.40 -0.55 8.47 9.17 1p1aA3 MET 76 HA 0.03 0.07 0.83 -0.75 4.52 4.70 1p1aA3 MET 76 HB2 0.02 -0.02 -0.11 -0.04 2.15 2.01 1p1aA3 MET 76 HB3 0.01 0.01 -0.05 -0.04 2.03 1.96 1p1aA3 MET 76 HG2 0.03 0.06 -0.24 -0.04 2.63 2.44 1p1aA3 MET 76 HG3 0.03 -0.02 -0.53 -0.04 2.56 2.00 1p1aA3 MET 76 HE3 0.03 -0.00 -0.13 -0.04 2.10 1.95 1p1aA3 VAL 77 H -0.02 0.15 0.13 -0.55 8.24 7.95 1p1aA3 VAL 77 HA -0.02 0.26 1.11 -0.75 4.13 4.73 1p1aA3 VAL 77 HB -0.09 -0.08 0.22 -0.04 2.12 2.13 1p1aA3 VAL 77 HG13 -0.08 0.03 -0.02 -0.04 0.97 0.86 1p1aA3 VAL 77 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.68 1p1aA3 THR 78 H -0.01 0.38 0.06 -0.55 8.28 8.17 1p1aA3 THR 78 HA -0.01 0.09 0.56 -0.75 4.39 4.28 1p1aA3 THR 78 HB -0.00 -0.00 -0.06 -0.04 4.32 4.22 1p1aA3 THR 78 HG23 -0.00 -0.01 -0.17 -0.04 1.22 0.99 1p1aA3 LYS 79 H -0.01 0.12 0.06 -0.55 8.42 8.04 1p1aA3 LYS 79 HA -0.00 0.26 0.82 -0.75 4.32 4.65 1p1aA3 LYS 79 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 1p1aA3 LYS 79 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.84 1p1aA3 LYS 79 HG2 -0.00 -0.08 -0.00 -0.04 1.46 1.33 1p1aA3 LYS 79 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.36 1p1aA3 LYS 79 HD2 0.00 0.21 0.13 -0.04 1.69 1.99 1p1aA3 LYS 79 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.52 1p1aA3 LYS 79 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1p1aA3 LYS 79 HE3 -0.00 -0.12 -0.02 -0.04 2.99 2.81 1p1aA3 PRO 80 HA 0.00 0.06 0.57 -0.51 4.44 4.56 1p1aA3 PRO 80 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1p1aA3 PRO 80 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1p1aA3 PRO 80 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1p1aA3 PRO 80 HG3 0.01 0.01 0.00 -0.04 2.03 2.01 1p1aA3 PRO 80 HD2 0.00 0.28 0.30 -0.04 3.68 4.22 1p1aA3 PRO 80 HD3 0.00 0.16 -0.06 -0.04 3.65 3.71 1p1aA3 LYS 81 H 0.00 0.17 0.20 -0.55 8.42 8.24 1p1aA3 LYS 81 HA 0.00 0.17 0.69 -0.75 4.32 4.43 1p1aA3 LYS 81 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 1p1aA3 LYS 81 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1p1aA3 LYS 81 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 1p1aA3 LYS 81 HG3 0.00 0.03 -0.37 -0.04 1.46 1.09 1p1aA3 LYS 81 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1p1aA3 LYS 81 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1p1aA3 LYS 81 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1p1aA3 LYS 81 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1p1aA3 ALA 82 H 0.00 0.23 0.05 -0.55 8.40 8.15 1p1aA3 ALA 82 HA 0.01 0.10 0.85 -0.75 4.34 4.54 1p1aA3 ALA 82 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 1p1aA3 VAL 83 H 0.00 0.16 0.11 -0.55 8.24 7.96 1p1aA3 VAL 83 HA 0.00 0.19 0.78 -0.75 4.13 4.35 1p1aA3 VAL 83 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1p1aA3 VAL 83 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1p1aA3 VAL 83 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1p1aA3 SER 84 H 0.01 0.14 0.14 -0.55 8.46 8.20 1p1aA3 SER 84 HA 0.00 0.13 0.61 -0.75 4.49 4.49 1p1aA3 SER 84 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 1p1aA3 SER 84 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1p1aA3 THR 85 H 0.00 0.12 0.02 -0.55 8.28 7.88 1p1aA3 THR 85 HA 0.01 0.18 0.51 -0.75 4.39 4.33 1p1aA3 THR 85 HB 0.01 0.02 0.02 -0.04 4.32 4.33 1p1aA3 THR 85 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96