============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 7 0.840 -14.274 4.626 12.112 -99.200 -91.000 TYR 15 0.840 -3.393 -3.833 4.149 -99.200 -91.000 HIS 24 0.900 -5.765 -14.066 8.280 -99.200 -91.000 HIS 25 0.900 0.298 -19.811 2.496 -99.200 -91.000 TYR 53 0.840 -20.473 -10.716 6.632 -99.200 -91.000 PHE 73 1.000 -7.236 -9.984 12.183 -99.200 -91.000 HIS 75 0.900 -2.196 -12.277 10.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg5A3 MET 1 HA 0.00 -0.01 0.18 -0.75 4.52 3.94 1sg5A3 MET 1 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1sg5A3 MET 1 HB3 0.00 -0.02 -0.08 -0.04 2.03 1.89 1sg5A3 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 1sg5A3 MET 1 HG3 0.00 0.00 0.04 -0.04 2.56 2.57 1sg5A3 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1sg5A3 SER 2 H 0.00 0.19 0.12 -0.55 8.46 8.22 1sg5A3 SER 2 HA 0.00 0.14 0.69 -0.75 4.49 4.57 1sg5A3 SER 2 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 1sg5A3 SER 2 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 1sg5A3 MET 3 H 0.01 0.14 0.10 -0.55 8.47 8.18 1sg5A3 MET 3 HA 0.01 0.03 0.40 -0.75 4.52 4.21 1sg5A3 MET 3 HB2 0.01 -0.05 -0.27 -0.04 2.15 1.80 1sg5A3 MET 3 HB3 0.01 0.01 0.34 -0.04 2.03 2.36 1sg5A3 MET 3 HG2 0.02 0.08 0.01 -0.04 2.63 2.70 1sg5A3 MET 3 HG3 0.02 -0.01 0.01 -0.04 2.56 2.53 1sg5A3 MET 3 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 1sg5A3 ASN 4 H 0.01 0.72 0.22 -0.55 8.53 8.93 1sg5A3 ASN 4 HA 0.01 0.02 0.24 -0.75 4.76 4.29 1sg5A3 ASN 4 HB2 0.01 -0.01 -0.62 -0.04 2.88 2.22 1sg5A3 ASN 4 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 1sg5A3 ASN 4 HD21 0.01 0.11 -0.13 -0.04 7.03 6.97 1sg5A3 ASN 4 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 1sg5A3 ASP 5 H 0.02 0.14 -0.15 -0.55 8.40 7.87 1sg5A3 ASP 5 HA 0.06 0.15 0.65 -0.75 4.63 4.74 1sg5A3 ASP 5 HB2 0.04 0.03 -0.17 -0.04 2.71 2.57 1sg5A3 ASP 5 HB3 0.09 -0.13 0.02 -0.04 2.70 2.64 1sg5A3 THR 6 H 0.11 0.16 0.06 -0.55 8.28 8.06 1sg5A3 THR 6 HA 0.03 0.14 0.48 -0.75 4.39 4.29 1sg5A3 THR 6 HB -0.00 0.11 -0.18 -0.04 4.32 4.21 1sg5A3 THR 6 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1sg5A3 TYR 7 H 0.20 0.11 0.04 -0.55 8.29 8.10 1sg5A3 TYR 7 HA -0.00 0.12 0.56 -0.75 4.56 4.48 1sg5A3 TYR 7 HB2 0.00 -0.04 0.18 -0.04 3.06 3.16 1sg5A3 TYR 7 HB3 0.01 0.04 0.06 -0.04 2.98 3.04 1sg5A3 TYR 7 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.02 1sg5A3 TYR 7 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1sg5A3 GLN 8 H -0.06 0.29 0.23 -0.55 8.47 8.38 1sg5A3 GLN 8 HA 0.05 0.22 0.85 -0.75 4.36 4.73 1sg5A3 GLN 8 HB2 -0.02 0.09 0.01 -0.04 2.15 2.19 1sg5A3 GLN 8 HB3 0.01 -0.16 -0.28 -0.04 2.02 1.55 1sg5A3 GLN 8 HG2 -0.00 -0.21 -0.12 -0.04 2.40 2.02 1sg5A3 GLN 8 HG3 0.01 0.21 -0.01 -0.04 2.39 2.55 1sg5A3 GLN 8 HE21 0.02 0.02 -0.24 -0.04 6.97 6.72 1sg5A3 GLN 8 HE22 -0.01 -0.04 -0.14 -0.04 7.69 7.46 1sg5A3 PRO 9 HA 0.07 0.10 0.34 -0.51 4.44 4.44 1sg5A3 PRO 9 HB2 0.05 0.07 0.13 -0.04 2.28 2.48 1sg5A3 PRO 9 HB3 0.06 -0.01 0.15 -0.04 2.02 2.17 1sg5A3 PRO 9 HG2 0.06 0.22 0.26 -0.04 2.03 2.53 1sg5A3 PRO 9 HG3 0.07 0.03 0.12 -0.04 2.03 2.21 1sg5A3 PRO 9 HD2 0.03 0.14 0.20 -0.04 3.68 4.01 1sg5A3 PRO 9 HD3 0.06 0.25 0.28 -0.04 3.65 4.20 1sg5A3 ILE 10 H 0.04 0.13 -0.65 -0.55 8.25 7.23 1sg5A3 ILE 10 HA 0.13 -0.01 0.34 -0.75 4.18 3.89 1sg5A3 ILE 10 HB 0.01 -0.01 -0.31 -0.04 1.89 1.54 1sg5A3 ILE 10 HG12 0.42 0.06 -0.25 -0.04 1.49 1.67 1sg5A3 ILE 10 HG13 0.14 0.15 0.38 -0.04 1.21 1.84 1sg5A3 ILE 10 HG23 -0.09 -0.03 -0.24 -0.04 0.93 0.53 1sg5A3 ILE 10 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1sg5A3 ASN 11 H 0.02 0.16 0.00 -0.55 8.53 8.17 1sg5A3 ASN 11 HA 0.12 0.12 0.63 -0.75 4.76 4.88 1sg5A3 ASN 11 HB2 -0.01 0.01 -0.06 -0.04 2.88 2.78 1sg5A3 ASN 11 HB3 0.02 0.01 -0.06 -0.04 2.79 2.72 1sg5A3 ASN 11 HD21 0.16 -0.01 -0.14 -0.04 7.03 7.00 1sg5A3 ASN 11 HD22 0.15 0.06 -0.17 -0.04 7.74 7.73 1sg5A3 CYS 12 H 0.10 0.04 -0.03 -0.55 8.50 8.06 1sg5A3 CYS 12 HA 0.01 0.31 0.68 -0.75 4.58 4.82 1sg5A3 CYS 12 HB2 0.05 0.03 0.07 -0.04 2.97 3.08 1sg5A3 CYS 12 HB3 0.05 -0.26 0.13 -0.04 2.97 2.85 1sg5A3 ASP 13 H 0.02 0.18 0.11 -0.55 8.40 8.16 1sg5A3 ASP 13 HA -0.00 0.19 0.45 -0.75 4.63 4.52 1sg5A3 ASP 13 HB2 0.00 0.11 0.10 -0.04 2.71 2.88 1sg5A3 ASP 13 HB3 0.01 -0.10 0.19 -0.04 2.70 2.76 1sg5A3 ASP 14 H 0.05 0.11 0.09 -0.55 8.40 8.11 1sg5A3 ASP 14 HA 0.01 0.22 0.64 -0.75 4.63 4.75 1sg5A3 ASP 14 HB2 0.03 0.06 0.00 -0.04 2.71 2.76 1sg5A3 ASP 14 HB3 0.03 0.10 0.08 -0.04 2.70 2.87 1sg5A3 TYR 15 H 0.21 0.10 -0.03 -0.55 8.29 8.02 1sg5A3 TYR 15 HA -0.02 0.11 0.31 -0.75 4.56 4.22 1sg5A3 TYR 15 HB2 -0.00 -0.04 0.10 -0.04 3.06 3.07 1sg5A3 TYR 15 HB3 0.01 0.01 -0.06 -0.04 2.98 2.90 1sg5A3 TYR 15 HD2 0.01 -0.04 0.00 -0.04 7.15 7.08 1sg5A3 TYR 15 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.83 1sg5A3 ASP 16 H 0.06 0.10 -1.18 -0.55 8.40 6.84 1sg5A3 ASP 16 HA -0.01 0.04 0.41 -0.75 4.63 4.31 1sg5A3 ASP 16 HB2 0.00 0.12 -0.04 -0.04 2.71 2.75 1sg5A3 ASP 16 HB3 -0.01 0.22 -0.03 -0.04 2.70 2.84 1sg5A3 ASN 17 H -0.02 0.42 -0.14 -0.55 8.53 8.24 1sg5A3 ASN 17 HA -0.04 0.10 0.53 -0.75 4.76 4.58 1sg5A3 ASN 17 HB2 -0.03 0.12 0.26 -0.04 2.88 3.20 1sg5A3 ASN 17 HB3 -0.03 -0.00 -0.01 -0.04 2.79 2.70 1sg5A3 ASN 17 HD21 -0.01 0.05 0.13 -0.04 7.03 7.15 1sg5A3 ASN 17 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 1sg5A3 LEU 18 H -0.09 0.35 -0.10 -0.55 8.37 7.99 1sg5A3 LEU 18 HA -0.09 0.12 0.60 -0.75 4.35 4.23 1sg5A3 LEU 18 HB2 -0.14 0.01 0.04 -0.04 1.64 1.51 1sg5A3 LEU 18 HB3 -0.26 0.05 -0.05 -0.04 1.64 1.34 1sg5A3 LEU 18 HG -0.12 -0.01 0.07 -0.04 1.64 1.54 1sg5A3 LEU 18 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 1sg5A3 LEU 18 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.66 1sg5A3 GLU 19 H -0.14 0.35 -0.24 -0.55 8.60 8.03 1sg5A3 GLU 19 HA -0.16 0.09 0.49 -0.75 4.29 3.96 1sg5A3 GLU 19 HB2 -0.06 -0.00 -0.07 -0.04 2.09 1.92 1sg5A3 GLU 19 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 1sg5A3 GLU 19 HG2 0.04 -0.12 -0.06 -0.04 2.34 2.15 1sg5A3 GLU 19 HG3 -0.10 -0.13 0.25 -0.04 2.34 2.32 1sg5A3 LEU 20 H -0.18 0.41 -0.18 -0.55 8.37 7.87 1sg5A3 LEU 20 HA -0.54 0.10 0.37 -0.75 4.35 3.52 1sg5A3 LEU 20 HB2 -0.21 0.08 0.08 -0.04 1.64 1.55 1sg5A3 LEU 20 HB3 -0.09 0.05 0.00 -0.04 1.64 1.56 1sg5A3 LEU 20 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 1sg5A3 LEU 20 HD13 0.04 0.02 -0.18 -0.04 0.93 0.76 1sg5A3 LEU 20 HD23 -0.24 -0.01 -0.16 -0.04 0.89 0.44 1sg5A3 ALA 21 H -0.07 0.25 -0.39 -0.55 8.40 7.65 1sg5A3 ALA 21 HA 0.07 0.06 0.61 -0.75 4.34 4.33 1sg5A3 ALA 21 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1sg5A3 CYS 22 H -0.06 0.26 -0.01 -0.55 8.50 8.14 1sg5A3 CYS 22 HA -0.17 0.11 0.55 -0.75 4.58 4.32 1sg5A3 CYS 22 HB2 -0.11 0.15 0.14 -0.04 2.97 3.10 1sg5A3 CYS 22 HB3 -0.11 -0.01 0.05 -0.04 2.97 2.86 1sg5A3 GLN 23 H -0.08 0.17 -0.03 -0.55 8.47 7.98 1sg5A3 GLN 23 HA -0.08 0.14 0.61 -0.75 4.36 4.28 1sg5A3 GLN 23 HB2 -0.17 0.17 0.14 -0.04 2.15 2.26 1sg5A3 GLN 23 HB3 -0.56 -0.07 0.00 -0.04 2.02 1.35 1sg5A3 GLN 23 HG2 -0.12 0.04 -0.07 -0.04 2.40 2.22 1sg5A3 GLN 23 HG3 -0.14 0.01 0.04 -0.04 2.39 2.26 1sg5A3 GLN 23 HE21 -0.21 -0.00 -0.13 -0.04 6.97 6.59 1sg5A3 GLN 23 HE22 -0.10 -0.04 -0.07 -0.04 7.69 7.44 1sg5A3 HIS 24 H 0.12 0.13 -0.27 -0.55 8.41 7.85 1sg5A3 HIS 24 HA 0.10 0.17 0.73 -0.75 4.63 4.87 1sg5A3 HIS 24 HB2 0.04 0.17 0.10 -0.04 3.26 3.53 1sg5A3 HIS 24 HB3 0.09 -0.05 -0.34 -0.04 3.20 2.85 1sg5A3 HIS 24 HD2 -0.35 -0.02 -0.52 -0.04 6.97 6.04 1sg5A3 HIS 24 HE1 0.23 -0.05 -0.19 -0.04 7.75 7.69 1sg5A3 HIS 25 H 0.16 0.01 -0.42 -0.55 8.41 7.62 1sg5A3 HIS 25 HA 0.03 0.14 0.45 -0.75 4.63 4.49 1sg5A3 HIS 25 HB2 0.03 0.06 -0.37 -0.04 3.26 2.94 1sg5A3 HIS 25 HB3 0.03 -0.04 0.23 -0.04 3.20 3.38 1sg5A3 HIS 25 HD2 0.01 0.08 0.11 -0.04 6.97 7.12 1sg5A3 HIS 25 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 1sg5A3 LEU 26 H 0.11 0.26 -0.13 -0.55 8.37 8.07 1sg5A3 LEU 26 HA 0.05 -0.07 0.37 -0.75 4.35 3.94 1sg5A3 LEU 26 HB2 -0.05 0.11 -0.38 -0.04 1.64 1.28 1sg5A3 LEU 26 HB3 -0.01 0.00 0.23 -0.04 1.64 1.83 1sg5A3 LEU 26 HG 0.00 -0.19 0.18 -0.04 1.64 1.59 1sg5A3 LEU 26 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 1sg5A3 LEU 26 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1sg5A3 MET 27 H 0.07 0.65 -0.29 -0.55 8.47 8.36 1sg5A3 MET 27 HA 0.06 0.45 0.91 -0.75 4.52 5.18 1sg5A3 MET 27 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 1sg5A3 MET 27 HB3 0.03 -0.08 -0.08 -0.04 2.03 1.86 1sg5A3 MET 27 HG2 0.02 -0.08 -0.11 -0.04 2.63 2.43 1sg5A3 MET 27 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 1sg5A3 MET 27 HE3 0.00 0.03 0.08 -0.04 2.10 2.17 1sg5A3 LEU 28 H 0.07 0.37 0.27 -0.55 8.37 8.53 1sg5A3 LEU 28 HA -0.03 0.29 0.97 -0.75 4.35 4.83 1sg5A3 LEU 28 HB2 -0.29 -0.00 -0.05 -0.04 1.64 1.25 1sg5A3 LEU 28 HB3 0.22 0.01 -0.17 -0.04 1.64 1.67 1sg5A3 LEU 28 HG 0.07 -0.05 -0.25 -0.04 1.64 1.37 1sg5A3 LEU 28 HD13 0.25 -0.02 -0.17 -0.04 0.93 0.94 1sg5A3 LEU 28 HD23 0.12 0.00 0.01 -0.04 0.89 0.99 1sg5A3 THR 29 H -0.05 0.44 0.19 -0.55 8.28 8.31 1sg5A3 THR 29 HA 0.01 0.28 0.80 -0.75 4.39 4.73 1sg5A3 THR 29 HB -0.04 -0.06 0.12 -0.04 4.32 4.30 1sg5A3 THR 29 HG23 -0.00 -0.03 -0.24 -0.04 1.22 0.91 1sg5A3 LEU 30 H 0.03 0.80 0.29 -0.55 8.37 8.95 1sg5A3 LEU 30 HA 0.13 0.08 1.03 -0.75 4.35 4.83 1sg5A3 LEU 30 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1sg5A3 LEU 30 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 1sg5A3 LEU 30 HG 0.05 0.00 -0.16 -0.04 1.64 1.49 1sg5A3 LEU 30 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 1sg5A3 LEU 30 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1sg5A3 GLU 31 H 0.08 0.47 0.49 -0.55 8.60 9.10 1sg5A3 GLU 31 HA 0.02 0.41 0.74 -0.75 4.29 4.71 1sg5A3 GLU 31 HB2 0.01 -0.02 -0.23 -0.04 2.09 1.81 1sg5A3 GLU 31 HB3 0.00 -0.03 -0.21 -0.04 1.99 1.70 1sg5A3 GLU 31 HG2 0.01 -0.08 -0.17 -0.04 2.34 2.06 1sg5A3 GLU 31 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 1sg5A3 LEU 32 H 0.02 0.23 0.07 -0.55 8.37 8.14 1sg5A3 LEU 32 HA 0.04 0.13 0.98 -0.75 4.35 4.74 1sg5A3 LEU 32 HB2 0.02 -0.09 0.02 -0.04 1.64 1.54 1sg5A3 LEU 32 HB3 0.02 -0.03 0.15 -0.04 1.64 1.75 1sg5A3 LEU 32 HG 0.03 -0.00 -0.48 -0.04 1.64 1.14 1sg5A3 LEU 32 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1sg5A3 LEU 32 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1sg5A3 LYS 33 H 0.02 0.17 0.20 -0.55 8.42 8.26 1sg5A3 LYS 33 HA 0.01 0.10 0.37 -0.75 4.32 4.05 1sg5A3 LYS 33 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1sg5A3 LYS 33 HB3 0.01 0.08 0.06 -0.04 1.79 1.89 1sg5A3 LYS 33 HG2 0.02 -0.00 0.16 -0.04 1.46 1.59 1sg5A3 LYS 33 HG3 0.02 -0.00 0.16 -0.04 1.46 1.60 1sg5A3 LYS 33 HD2 0.02 0.04 0.07 -0.04 1.69 1.77 1sg5A3 LYS 33 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1sg5A3 LYS 33 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1sg5A3 LYS 33 HE3 0.01 -0.03 0.06 -0.04 2.99 3.00 1sg5A3 ASP 34 H 0.01 -0.02 -0.62 -0.55 8.40 7.22 1sg5A3 ASP 34 HA 0.01 0.16 0.53 -0.75 4.63 4.57 1sg5A3 ASP 34 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 1sg5A3 ASP 34 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 1sg5A3 GLY 35 H 0.01 0.26 -0.84 -0.55 8.43 7.31 1sg5A3 GLY 35 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1sg5A3 GLY 35 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1sg5A3 GLU 36 H 0.01 0.08 -0.48 -0.55 8.60 7.66 1sg5A3 GLU 36 HA 0.01 0.22 0.91 -0.75 4.29 4.67 1sg5A3 GLU 36 HB2 0.01 -0.10 0.01 -0.04 2.09 1.97 1sg5A3 GLU 36 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1sg5A3 GLU 36 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1sg5A3 GLU 36 HG3 0.00 0.13 -0.02 -0.04 2.34 2.41 1sg5A3 LYS 37 H 0.00 0.26 0.13 -0.55 8.42 8.26 1sg5A3 LYS 37 HA 0.01 0.57 0.93 -0.75 4.32 5.08 1sg5A3 LYS 37 HB2 0.00 -0.03 -0.28 -0.04 1.87 1.52 1sg5A3 LYS 37 HB3 -0.00 -0.06 -0.19 -0.04 1.79 1.50 1sg5A3 LYS 37 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1sg5A3 LYS 37 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1sg5A3 LYS 37 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.58 1sg5A3 LYS 37 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 1sg5A3 LYS 37 HE2 0.00 -0.03 0.06 -0.04 2.99 2.98 1sg5A3 LYS 37 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1sg5A3 LEU 38 H 0.02 0.44 0.23 -0.55 8.37 8.52 1sg5A3 LEU 38 HA 0.01 0.12 0.81 -0.75 4.35 4.54 1sg5A3 LEU 38 HB2 0.01 0.04 0.04 -0.04 1.64 1.68 1sg5A3 LEU 38 HB3 0.01 0.04 -0.22 -0.04 1.64 1.42 1sg5A3 LEU 38 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1sg5A3 LEU 38 HD13 0.02 -0.07 0.17 -0.04 0.93 1.01 1sg5A3 LEU 38 HD23 0.02 0.01 -0.33 -0.04 0.89 0.55 1sg5A3 GLN 39 H 0.01 0.14 0.17 -0.55 8.47 8.24 1sg5A3 GLN 39 HA 0.02 0.67 1.11 -0.75 4.36 5.40 1sg5A3 GLN 39 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.04 1sg5A3 GLN 39 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1sg5A3 GLN 39 HG2 0.03 0.07 -0.12 -0.04 2.40 2.34 1sg5A3 GLN 39 HG3 0.02 0.01 -0.16 -0.04 2.39 2.22 1sg5A3 GLN 39 HE21 0.02 0.04 -0.08 -0.04 6.97 6.90 1sg5A3 GLN 39 HE22 0.01 -0.04 -0.08 -0.04 7.69 7.54 1sg5A3 ALA 40 H 0.03 0.51 0.35 -0.55 8.40 8.75 1sg5A3 ALA 40 HA 0.02 0.08 0.99 -0.75 4.34 4.68 1sg5A3 ALA 40 HB3 0.03 0.00 -0.07 -0.04 1.41 1.34 1sg5A3 LYS 41 H 0.02 0.05 0.21 -0.55 8.42 8.15 1sg5A3 LYS 41 HA 0.02 0.06 0.53 -0.75 4.32 4.18 1sg5A3 LYS 41 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1sg5A3 LYS 41 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1sg5A3 LYS 41 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1sg5A3 LYS 41 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1sg5A3 LYS 41 HD2 -0.00 0.00 0.01 -0.04 1.69 1.65 1sg5A3 LYS 41 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1sg5A3 LYS 41 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1sg5A3 LYS 41 HE3 0.00 0.03 -0.10 -0.04 2.99 2.88 1sg5A3 ALA 42 H 0.02 0.01 0.08 -0.55 8.40 7.96 1sg5A3 ALA 42 HA 0.02 -0.05 0.50 -0.75 4.34 4.05 1sg5A3 ALA 42 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1sg5A3 SER 43 H 0.02 0.17 0.25 -0.55 8.46 8.35 1sg5A3 SER 43 HA 0.02 -0.02 0.63 -0.75 4.49 4.37 1sg5A3 SER 43 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 1sg5A3 SER 43 HB3 0.04 0.38 0.03 -0.04 3.93 4.34 1sg5A3 ASP 44 H 0.01 0.83 0.42 -0.55 8.40 9.12 1sg5A3 ASP 44 HA -0.01 0.12 0.69 -0.75 4.63 4.67 1sg5A3 ASP 44 HB2 -0.01 0.01 0.16 -0.04 2.71 2.82 1sg5A3 ASP 44 HB3 -0.00 0.05 0.00 -0.04 2.70 2.70 1sg5A3 LEU 45 H -0.03 0.21 0.21 -0.55 8.37 8.21 1sg5A3 LEU 45 HA -0.03 0.03 1.22 -0.75 4.35 4.81 1sg5A3 LEU 45 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1sg5A3 LEU 45 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.53 1sg5A3 LEU 45 HG -0.13 0.37 0.03 -0.04 1.64 1.87 1sg5A3 LEU 45 HD13 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1sg5A3 LEU 45 HD23 -0.10 -0.01 -0.49 -0.04 0.89 0.25 1sg5A3 VAL 46 H -0.23 0.81 0.41 -0.55 8.24 8.68 1sg5A3 VAL 46 HA -0.16 0.15 0.93 -0.75 4.13 4.29 1sg5A3 VAL 46 HB -0.75 -0.03 0.01 -0.04 2.12 1.31 1sg5A3 VAL 46 HG13 -0.15 0.00 -0.05 -0.04 0.97 0.73 1sg5A3 VAL 46 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.68 1sg5A3 SER 47 H -0.17 0.18 0.16 -0.55 8.46 8.08 1sg5A3 SER 47 HA -0.20 0.04 1.02 -0.75 4.49 4.60 1sg5A3 SER 47 HB2 -0.06 0.24 0.07 -0.04 3.95 4.16 1sg5A3 SER 47 HB3 -0.08 -0.03 0.01 -0.04 3.93 3.79 1sg5A3 ARG 48 H -0.08 0.27 -0.24 -0.55 8.46 7.87 1sg5A3 ARG 48 HA 0.01 0.22 0.81 -0.75 4.34 4.63 1sg5A3 ARG 48 HB2 0.08 -0.03 -0.06 -0.04 1.90 1.86 1sg5A3 ARG 48 HB3 0.07 -0.18 -0.04 -0.04 1.80 1.61 1sg5A3 ARG 48 HG2 0.26 0.09 -0.10 -0.04 1.67 1.87 1sg5A3 ARG 48 HG3 0.36 0.04 -0.06 -0.04 1.67 1.96 1sg5A3 ARG 48 HD2 0.09 -0.03 0.00 -0.04 3.22 3.24 1sg5A3 ARG 48 HD3 0.09 -0.03 0.07 -0.04 3.22 3.30 1sg5A3 LYS 49 H 0.03 0.17 0.12 -0.55 8.42 8.18 1sg5A3 LYS 49 HA 0.01 0.10 0.30 -0.75 4.32 3.98 1sg5A3 LYS 49 HB2 0.02 -0.05 0.14 -0.04 1.87 1.94 1sg5A3 LYS 49 HB3 0.01 0.05 -0.05 -0.04 1.79 1.77 1sg5A3 LYS 49 HG2 0.01 0.04 0.08 -0.04 1.46 1.54 1sg5A3 LYS 49 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 1sg5A3 LYS 49 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1sg5A3 LYS 49 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1sg5A3 LYS 49 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1sg5A3 LYS 49 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1sg5A3 ASN 50 H 0.03 -0.16 -0.59 -0.55 8.53 7.26 1sg5A3 ASN 50 HA 0.02 0.22 0.83 -0.75 4.76 5.07 1sg5A3 ASN 50 HB2 0.02 -0.02 -0.03 -0.04 2.88 2.81 1sg5A3 ASN 50 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.70 1sg5A3 ASN 50 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 1sg5A3 ASN 50 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1sg5A3 VAL 51 H 0.03 -0.18 -0.17 -0.55 8.24 7.37 1sg5A3 VAL 51 HA 0.03 0.23 0.62 -0.75 4.13 4.26 1sg5A3 VAL 51 HB 0.05 0.00 0.27 -0.04 2.12 2.40 1sg5A3 VAL 51 HG13 0.06 0.07 0.05 -0.04 0.97 1.11 1sg5A3 VAL 51 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.88 1sg5A3 GLU 52 H 0.05 0.23 0.19 -0.55 8.60 8.53 1sg5A3 GLU 52 HA -0.15 -0.15 0.62 -0.75 4.29 3.85 1sg5A3 GLU 52 HB2 -0.10 0.08 -0.03 -0.04 2.09 1.99 1sg5A3 GLU 52 HB3 -0.08 0.12 0.45 -0.04 1.99 2.44 1sg5A3 GLU 52 HG2 0.00 -0.20 -0.44 -0.04 2.34 1.67 1sg5A3 GLU 52 HG3 -0.01 0.05 -0.12 -0.04 2.34 2.22 1sg5A3 TYR 53 H -0.56 0.68 0.37 -0.55 8.29 8.23 1sg5A3 TYR 53 HA -0.02 0.16 0.74 -0.75 4.56 4.69 1sg5A3 TYR 53 HB2 -0.02 0.00 -0.05 -0.04 3.06 2.96 1sg5A3 TYR 53 HB3 -0.01 0.00 -0.07 -0.04 2.98 2.87 1sg5A3 TYR 53 HD2 -0.01 0.01 -0.28 -0.04 7.15 6.83 1sg5A3 TYR 53 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 1sg5A3 LEU 54 H 0.10 0.19 0.14 -0.55 8.37 8.25 1sg5A3 LEU 54 HA 0.00 0.02 1.00 -0.75 4.35 4.62 1sg5A3 LEU 54 HB2 -0.05 -0.11 0.09 -0.04 1.64 1.53 1sg5A3 LEU 54 HB3 -0.02 0.19 0.13 -0.04 1.64 1.91 1sg5A3 LEU 54 HG -0.03 0.02 -0.08 -0.04 1.64 1.52 1sg5A3 LEU 54 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1sg5A3 LEU 54 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 1sg5A3 VAL 55 H 0.04 0.74 0.48 -0.55 8.24 8.94 1sg5A3 VAL 55 HA 0.07 0.29 1.24 -0.75 4.13 4.97 1sg5A3 VAL 55 HB 0.07 -0.02 -0.02 -0.04 2.12 2.10 1sg5A3 VAL 55 HG13 0.22 -0.02 -0.26 -0.04 0.97 0.87 1sg5A3 VAL 55 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.92 1sg5A3 VAL 56 H 0.03 0.31 0.27 -0.55 8.24 8.30 1sg5A3 VAL 56 HA 0.03 0.04 1.17 -0.75 4.13 4.61 1sg5A3 VAL 56 HB 0.04 0.45 0.09 -0.04 2.12 2.65 1sg5A3 VAL 56 HG13 0.05 -0.04 -0.17 -0.04 0.97 0.77 1sg5A3 VAL 56 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 1sg5A3 GLU 57 H 0.02 0.32 0.07 -0.55 8.60 8.47 1sg5A3 GLU 57 HA 0.01 0.10 0.74 -0.75 4.29 4.39 1sg5A3 GLU 57 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1sg5A3 GLU 57 HB3 0.01 -0.03 -0.09 -0.04 1.99 1.84 1sg5A3 GLU 57 HG2 0.01 -0.02 -0.37 -0.04 2.34 1.91 1sg5A3 GLU 57 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 1sg5A3 ALA 58 H 0.01 0.75 0.39 -0.55 8.40 9.01 1sg5A3 ALA 58 HA 0.01 0.11 0.90 -0.75 4.34 4.61 1sg5A3 ALA 58 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 1sg5A3 ALA 59 H 0.01 0.20 0.18 -0.55 8.40 8.24 1sg5A3 ALA 59 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1sg5A3 ALA 59 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 1sg5A3 GLY 60 H 0.01 0.01 -0.65 -0.55 8.43 7.25 1sg5A3 GLY 60 HA2 0.00 -0.01 0.20 -0.51 4.01 3.70 1sg5A3 GLY 60 HA3 0.00 0.22 0.84 -0.51 4.01 4.56 1sg5A3 GLU 61 H 0.00 0.31 -0.13 -0.55 8.60 8.24 1sg5A3 GLU 61 HA 0.00 0.13 0.72 -0.75 4.29 4.39 1sg5A3 GLU 61 HB2 0.00 0.07 -0.06 -0.04 2.09 2.06 1sg5A3 GLU 61 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 1sg5A3 GLU 61 HG2 0.00 0.25 -0.62 -0.04 2.34 1.92 1sg5A3 GLU 61 HG3 0.00 0.02 -0.34 -0.04 2.34 1.99 1sg5A3 THR 62 H 0.01 0.11 0.13 -0.55 8.28 7.98 1sg5A3 THR 62 HA 0.01 0.10 0.53 -0.75 4.39 4.28 1sg5A3 THR 62 HB 0.01 -0.00 0.00 -0.04 4.32 4.29 1sg5A3 THR 62 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1sg5A3 ARG 63 H 0.02 0.45 0.25 -0.55 8.46 8.63 1sg5A3 ARG 63 HA -0.00 0.14 0.87 -0.75 4.34 4.59 1sg5A3 ARG 63 HB2 0.01 0.17 0.09 -0.04 1.90 2.13 1sg5A3 ARG 63 HB3 0.01 -0.08 -0.07 -0.04 1.80 1.62 1sg5A3 ARG 63 HG2 -0.00 0.02 0.09 -0.04 1.67 1.73 1sg5A3 ARG 63 HG3 0.00 0.07 -0.11 -0.04 1.67 1.60 1sg5A3 ARG 63 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1sg5A3 ARG 63 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1sg5A3 GLU 64 H -0.02 0.19 0.12 -0.55 8.60 8.35 1sg5A3 GLU 64 HA 0.02 0.30 1.07 -0.75 4.29 4.93 1sg5A3 GLU 64 HB2 -0.13 -0.06 0.03 -0.04 2.09 1.89 1sg5A3 GLU 64 HB3 -0.13 0.03 0.00 -0.04 1.99 1.86 1sg5A3 GLU 64 HG2 -0.05 -0.01 0.24 -0.04 2.34 2.48 1sg5A3 GLU 64 HG3 -0.10 0.00 0.06 -0.04 2.34 2.26 1sg5A3 LEU 65 H 0.03 0.58 0.27 -0.55 8.37 8.70 1sg5A3 LEU 65 HA -0.01 0.11 0.98 -0.75 4.35 4.68 1sg5A3 LEU 65 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1sg5A3 LEU 65 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1sg5A3 LEU 65 HG 0.01 0.06 -0.08 -0.04 1.64 1.58 1sg5A3 LEU 65 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1sg5A3 LEU 65 HD23 0.00 -0.02 -0.39 -0.04 0.89 0.44 1sg5A3 ARG 66 H -0.01 0.19 0.16 -0.55 8.46 8.25 1sg5A3 ARG 66 HA -0.05 -0.02 0.38 -0.75 4.34 3.89 1sg5A3 ARG 66 HB2 -0.10 0.42 0.27 -0.04 1.90 2.45 1sg5A3 ARG 66 HB3 -0.04 -0.06 0.20 -0.04 1.80 1.87 1sg5A3 ARG 66 HG2 -0.27 -0.03 -0.02 -0.04 1.67 1.31 1sg5A3 ARG 66 HG3 -0.15 0.00 0.06 -0.04 1.67 1.54 1sg5A3 ARG 66 HD2 -1.21 0.09 -0.10 -0.04 3.22 1.96 1sg5A3 ARG 66 HD3 -0.28 -0.07 -0.08 -0.04 3.22 2.75 1sg5A3 LEU 67 H 0.03 0.15 -0.25 -0.55 8.37 7.75 1sg5A3 LEU 67 HA 0.11 0.22 0.52 -0.75 4.35 4.44 1sg5A3 LEU 67 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 1sg5A3 LEU 67 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.59 1sg5A3 LEU 67 HG -0.03 0.06 -0.37 -0.04 1.64 1.26 1sg5A3 LEU 67 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.68 1sg5A3 LEU 67 HD23 -0.02 -0.07 -0.13 -0.04 0.89 0.63 1sg5A3 ASP 68 H 0.01 -0.13 -0.34 -0.55 8.40 7.39 1sg5A3 ASP 68 HA 0.02 0.28 0.82 -0.75 4.63 5.00 1sg5A3 ASP 68 HB2 0.00 -0.05 -0.03 -0.04 2.71 2.59 1sg5A3 ASP 68 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.60 1sg5A3 LYS 69 H 0.03 0.17 -0.43 -0.55 8.42 7.64 1sg5A3 LYS 69 HA 0.05 0.20 0.41 -0.75 4.32 4.22 1sg5A3 LYS 69 HB2 0.04 0.15 -0.25 -0.04 1.87 1.77 1sg5A3 LYS 69 HB3 0.06 -0.01 0.21 -0.04 1.79 2.01 1sg5A3 LYS 69 HG2 0.06 0.21 0.22 -0.04 1.46 1.91 1sg5A3 LYS 69 HG3 0.06 -0.05 -0.10 -0.04 1.46 1.32 1sg5A3 LYS 69 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.70 1sg5A3 LYS 69 HD3 0.08 0.06 -0.05 -0.04 1.68 1.73 1sg5A3 LYS 69 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 1sg5A3 LYS 69 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 1sg5A3 ILE 70 H 0.03 -0.04 0.02 -0.55 8.25 7.71 1sg5A3 ILE 70 HA 0.04 0.06 0.49 -0.75 4.18 4.02 1sg5A3 ILE 70 HB 0.01 -0.20 0.10 -0.04 1.89 1.76 1sg5A3 ILE 70 HG12 0.04 0.12 -0.10 -0.04 1.49 1.51 1sg5A3 ILE 70 HG13 0.03 -0.03 0.06 -0.04 1.21 1.24 1sg5A3 ILE 70 HG23 0.10 0.04 -0.16 -0.04 0.93 0.87 1sg5A3 ILE 70 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.79 1sg5A3 THR 71 H 0.05 0.07 0.28 -0.55 8.28 8.13 1sg5A3 THR 71 HA 0.05 0.08 0.43 -0.75 4.39 4.20 1sg5A3 THR 71 HB 0.04 0.01 0.18 -0.04 4.32 4.52 1sg5A3 THR 71 HG23 0.02 0.02 -0.11 -0.04 1.22 1.12 1sg5A3 SER 72 H 0.10 0.40 0.01 -0.55 8.46 8.43 1sg5A3 SER 72 HA 0.17 0.55 0.72 -0.75 4.49 5.18 1sg5A3 SER 72 HB2 -0.06 -0.05 -0.33 -0.04 3.95 3.46 1sg5A3 SER 72 HB3 0.01 -0.04 -0.53 -0.04 3.93 3.33 1sg5A3 PHE 73 H -0.26 0.34 0.24 -0.55 8.34 8.10 1sg5A3 PHE 73 HA -0.06 -0.03 1.10 -0.75 4.62 4.87 1sg5A3 PHE 73 HB2 -0.02 0.10 -0.08 -0.04 3.15 3.10 1sg5A3 PHE 73 HB3 0.03 -0.06 -0.02 -0.04 3.06 2.97 1sg5A3 PHE 73 HD2 0.22 0.01 -0.14 -0.04 7.28 7.33 1sg5A3 PHE 73 HE2 0.24 0.00 -0.20 -0.04 7.38 7.37 1sg5A3 PHE 73 HZ 0.14 -0.02 -0.22 -0.04 7.32 7.17 1sg5A3 SER 74 H -0.09 0.36 0.31 -0.55 8.46 8.49 1sg5A3 SER 74 HA -0.61 0.42 1.18 -0.75 4.49 4.72 1sg5A3 SER 74 HB2 -0.18 -0.05 -0.08 -0.04 3.95 3.60 1sg5A3 SER 74 HB3 -0.12 -0.03 0.04 -0.04 3.93 3.78 1sg5A3 HIS 75 H -0.44 0.38 0.32 -0.55 8.41 8.12 1sg5A3 HIS 75 HA -0.08 0.19 0.98 -0.75 4.63 4.97 1sg5A3 HIS 75 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1sg5A3 HIS 75 HB3 -0.10 0.19 0.13 -0.04 3.20 3.38 1sg5A3 HIS 75 HD2 -0.72 -0.03 -0.35 -0.04 6.97 5.82 1sg5A3 HIS 75 HE1 -0.10 -0.11 -0.24 -0.04 7.75 7.26 1sg5A3 PRO 76 HA 0.01 -0.08 0.36 -0.51 4.44 4.22 1sg5A3 PRO 76 HB2 0.04 0.10 0.13 -0.04 2.28 2.51 1sg5A3 PRO 76 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1sg5A3 PRO 76 HG2 0.04 0.12 0.08 -0.04 2.03 2.23 1sg5A3 PRO 76 HG3 0.02 -0.03 0.06 -0.04 2.03 2.04 1sg5A3 PRO 76 HD2 0.06 0.31 0.26 -0.04 3.68 4.27 1sg5A3 PRO 76 HD3 0.01 0.08 0.14 -0.04 3.65 3.85 1sg5A3 GLU 77 H 0.01 0.05 0.21 -0.55 8.60 8.32 1sg5A3 GLU 77 HA 0.01 -0.04 0.33 -0.75 4.29 3.84 1sg5A3 GLU 77 HB2 0.01 0.25 0.10 -0.04 2.09 2.41 1sg5A3 GLU 77 HB3 0.00 -0.03 0.20 -0.04 1.99 2.12 1sg5A3 GLU 77 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 1sg5A3 GLU 77 HG3 0.01 -0.14 -0.16 -0.04 2.34 2.01 1sg5A3 ILE 78 H 0.05 0.42 -0.12 -0.55 8.25 8.05 1sg5A3 ILE 78 HA 0.04 0.17 0.96 -0.75 4.18 4.60 1sg5A3 ILE 78 HB 0.34 -0.11 0.17 -0.04 1.89 2.24 1sg5A3 ILE 78 HG12 0.08 0.13 -0.55 -0.04 1.49 1.11 1sg5A3 ILE 78 HG13 0.03 0.21 0.05 -0.04 1.21 1.46 1sg5A3 ILE 78 HG23 0.01 -0.05 -0.04 -0.04 0.93 0.82 1sg5A3 ILE 78 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.63 1sg5A3 GLY 79 H 0.12 0.30 0.32 -0.55 8.43 8.62 1sg5A3 GLY 79 HA2 -0.03 0.02 0.33 -0.51 4.01 3.83 1sg5A3 GLY 79 HA3 0.04 0.16 0.55 -0.51 4.01 4.25 1sg5A3 THR 80 H -0.10 0.22 0.16 -0.55 8.28 8.01 1sg5A3 THR 80 HA -0.44 0.39 0.94 -0.75 4.39 4.52 1sg5A3 THR 80 HB -0.13 -0.05 -0.06 -0.04 4.32 4.04 1sg5A3 THR 80 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.94 1sg5A3 VAL 81 H -0.76 0.47 0.23 -0.55 8.24 7.64 1sg5A3 VAL 81 HA -0.18 0.17 1.00 -0.75 4.13 4.37 1sg5A3 VAL 81 HB -1.60 -0.02 0.06 -0.04 2.12 0.52 1sg5A3 VAL 81 HG13 0.10 0.00 -0.26 -0.04 0.97 0.77 1sg5A3 VAL 81 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.67 1sg5A3 VAL 82 H -0.04 0.16 0.13 -0.55 8.24 7.93 1sg5A3 VAL 82 HA 0.09 0.43 1.16 -0.75 4.13 5.06 1sg5A3 VAL 82 HB 0.00 -0.07 0.12 -0.04 2.12 2.12 1sg5A3 VAL 82 HG13 0.03 -0.06 0.02 -0.04 0.97 0.92 1sg5A3 VAL 82 HG23 -0.01 -0.10 -0.17 -0.04 0.95 0.63 1sg5A3 VAL 83 H 0.12 0.34 0.02 -0.55 8.24 8.16 1sg5A3 VAL 83 HA 0.11 -0.02 0.33 -0.75 4.13 3.79 1sg5A3 VAL 83 HB 0.07 0.01 -0.02 -0.04 2.12 2.13 1sg5A3 VAL 83 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1sg5A3 VAL 83 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 1sg5A3 SER 84 H 0.10 0.17 -0.16 -0.55 8.46 8.02 1sg5A3 SER 84 HA 0.04 -0.17 0.21 -0.75 4.49 3.82 1sg5A3 SER 84 HB2 -0.04 0.19 0.19 -0.04 3.95 4.25 1sg5A3 SER 84 HB3 -0.07 -0.11 0.08 -0.04 3.93 3.79 1sg5A3 GLU 85 H 0.05 0.13 0.11 -0.55 8.60 8.33 1sg5A3 GLU 85 HA 0.03 -0.05 0.35 -0.75 4.29 3.87 1sg5A3 GLU 85 HB2 0.03 0.12 0.18 -0.04 2.09 2.38 1sg5A3 GLU 85 HB3 -0.11 -0.05 -0.01 -0.04 1.99 1.78 1sg5A3 GLU 85 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.30 1sg5A3 GLU 85 HG3 0.08 -0.00 0.02 -0.04 2.34 2.40 1sg5A3 SER 86 H -0.02 -0.00 0.14 -0.55 8.46 8.04 1sg5A3 SER 86 HA -0.03 0.01 0.24 -0.75 4.49 3.96 1sg5A3 SER 86 HB2 -0.05 -0.06 -0.06 -0.04 3.95 3.73 1sg5A3 SER 86 HB3 -0.08 0.20 -0.16 -0.04 3.93 3.84