============================================================================= 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 -12.866 4.227 11.907 -99.200 -91.000 TYR 15 0.840 -3.386 -5.046 5.030 -99.200 -91.000 HIS 24 0.900 -5.761 -14.030 8.591 -99.200 -91.000 HIS 25 0.900 -0.089 -20.001 2.741 -99.200 -91.000 TYR 53 0.840 -19.952 -7.652 8.362 -99.200 -91.000 PHE 73 1.000 -7.330 -9.887 11.968 -99.200 -91.000 HIS 75 0.900 -0.660 -17.690 9.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg5A1 MET 1 HA 0.01 -0.03 0.20 -0.75 4.52 3.94 1sg5A1 MET 1 HB2 0.01 -0.06 0.10 -0.04 2.15 2.15 1sg5A1 MET 1 HB3 0.01 -0.00 -0.04 -0.04 2.03 1.95 1sg5A1 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.64 1sg5A1 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 1sg5A1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1sg5A1 SER 2 H 0.01 0.20 0.09 -0.55 8.46 8.22 1sg5A1 SER 2 HA 0.01 0.11 0.99 -0.75 4.49 4.85 1sg5A1 SER 2 HB2 0.02 0.07 -0.04 -0.04 3.95 3.96 1sg5A1 SER 2 HB3 0.01 0.01 0.01 -0.04 3.93 3.93 1sg5A1 MET 3 H 0.01 0.06 0.19 -0.55 8.47 8.18 1sg5A1 MET 3 HA 0.01 0.24 0.90 -0.75 4.52 4.91 1sg5A1 MET 3 HB2 0.01 0.03 -0.03 -0.04 2.15 2.11 1sg5A1 MET 3 HB3 0.01 -0.02 -0.00 -0.04 2.03 1.97 1sg5A1 MET 3 HG2 0.00 -0.03 -0.01 -0.04 2.63 2.56 1sg5A1 MET 3 HG3 0.01 0.01 0.11 -0.04 2.56 2.64 1sg5A1 MET 3 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1sg5A1 ASN 4 H 0.01 -0.04 0.17 -0.55 8.53 8.12 1sg5A1 ASN 4 HA 0.01 0.16 0.84 -0.75 4.76 5.02 1sg5A1 ASN 4 HB2 0.01 -0.06 0.15 -0.04 2.88 2.94 1sg5A1 ASN 4 HB3 0.01 0.05 -0.03 -0.04 2.79 2.78 1sg5A1 ASN 4 HD21 0.01 -0.03 -0.25 -0.04 7.03 6.71 1sg5A1 ASN 4 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1sg5A1 ASP 5 H 0.02 0.20 0.19 -0.55 8.40 8.26 1sg5A1 ASP 5 HA 0.03 0.21 0.81 -0.75 4.63 4.94 1sg5A1 ASP 5 HB2 0.09 -0.17 0.14 -0.04 2.71 2.74 1sg5A1 ASP 5 HB3 0.05 0.11 -0.16 -0.04 2.70 2.65 1sg5A1 THR 6 H 0.05 0.14 0.11 -0.55 8.28 8.02 1sg5A1 THR 6 HA -0.00 0.11 0.49 -0.75 4.39 4.24 1sg5A1 THR 6 HB -0.06 -0.02 0.19 -0.04 4.32 4.39 1sg5A1 THR 6 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1sg5A1 TYR 7 H 0.13 0.08 0.06 -0.55 8.29 8.00 1sg5A1 TYR 7 HA -0.00 0.21 0.80 -0.75 4.56 4.82 1sg5A1 TYR 7 HB2 0.00 -0.10 0.15 -0.04 3.06 3.07 1sg5A1 TYR 7 HB3 0.01 0.05 0.05 -0.04 2.98 3.05 1sg5A1 TYR 7 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 1sg5A1 TYR 7 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1sg5A1 GLN 8 H 0.04 0.28 0.07 -0.55 8.47 8.32 1sg5A1 GLN 8 HA 0.07 0.19 0.77 -0.75 4.36 4.64 1sg5A1 GLN 8 HB2 0.00 0.03 -0.07 -0.04 2.15 2.07 1sg5A1 GLN 8 HB3 0.03 -0.06 -0.38 -0.04 2.02 1.58 1sg5A1 GLN 8 HG2 0.01 -0.21 -0.14 -0.04 2.40 2.02 1sg5A1 GLN 8 HG3 0.02 0.12 -0.04 -0.04 2.39 2.45 1sg5A1 GLN 8 HE21 -0.00 0.03 -0.23 -0.04 6.97 6.72 1sg5A1 GLN 8 HE22 0.01 -0.00 -0.31 -0.04 7.69 7.35 1sg5A1 PRO 9 HA 0.10 0.11 0.34 -0.51 4.44 4.48 1sg5A1 PRO 9 HB2 0.16 0.09 0.15 -0.04 2.28 2.64 1sg5A1 PRO 9 HB3 0.14 -0.00 0.09 -0.04 2.02 2.21 1sg5A1 PRO 9 HG2 0.20 0.09 0.23 -0.04 2.03 2.51 1sg5A1 PRO 9 HG3 0.16 0.05 0.11 -0.04 2.03 2.31 1sg5A1 PRO 9 HD2 0.06 0.14 0.24 -0.04 3.68 4.09 1sg5A1 PRO 9 HD3 0.07 0.20 0.29 -0.04 3.65 4.17 1sg5A1 ILE 10 H 0.07 0.15 -0.31 -0.55 8.25 7.61 1sg5A1 ILE 10 HA 0.16 0.00 0.44 -0.75 4.18 4.02 1sg5A1 ILE 10 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 1sg5A1 ILE 10 HG12 0.07 0.42 -0.23 -0.04 1.49 1.71 1sg5A1 ILE 10 HG13 -0.04 -0.25 0.12 -0.04 1.21 0.99 1sg5A1 ILE 10 HG23 -0.31 -0.01 -0.16 -0.04 0.93 0.41 1sg5A1 ILE 10 HD13 0.23 -0.03 0.05 -0.04 0.88 1.09 1sg5A1 ASN 11 H 0.01 0.15 0.06 -0.55 8.53 8.21 1sg5A1 ASN 11 HA 0.09 0.11 0.64 -0.75 4.76 4.85 1sg5A1 ASN 11 HB2 -0.01 0.07 -0.09 -0.04 2.88 2.81 1sg5A1 ASN 11 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.72 1sg5A1 ASN 11 HD21 -0.31 0.05 -0.12 -0.04 7.03 6.61 1sg5A1 ASN 11 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1sg5A1 CYS 12 H 0.09 0.03 -0.05 -0.55 8.50 8.02 1sg5A1 CYS 12 HA 0.02 0.28 0.62 -0.75 4.58 4.75 1sg5A1 CYS 12 HB2 0.01 0.10 0.05 -0.04 2.97 3.08 1sg5A1 CYS 12 HB3 0.08 -0.25 0.08 -0.04 2.97 2.84 1sg5A1 ASP 13 H 0.03 0.16 0.09 -0.55 8.40 8.14 1sg5A1 ASP 13 HA 0.00 0.21 0.45 -0.75 4.63 4.54 1sg5A1 ASP 13 HB2 0.00 0.11 0.10 -0.04 2.71 2.87 1sg5A1 ASP 13 HB3 0.02 -0.13 0.21 -0.04 2.70 2.75 1sg5A1 ASP 14 H 0.04 0.12 0.11 -0.55 8.40 8.12 1sg5A1 ASP 14 HA 0.01 0.23 0.64 -0.75 4.63 4.75 1sg5A1 ASP 14 HB2 -0.00 0.06 0.00 -0.04 2.71 2.73 1sg5A1 ASP 14 HB3 0.01 0.10 0.08 -0.04 2.70 2.85 1sg5A1 TYR 15 H 0.15 0.11 -0.00 -0.55 8.29 7.99 1sg5A1 TYR 15 HA -0.00 0.12 0.33 -0.75 4.56 4.25 1sg5A1 TYR 15 HB2 0.00 0.04 0.12 -0.04 3.06 3.18 1sg5A1 TYR 15 HB3 0.02 -0.08 -0.03 -0.04 2.98 2.84 1sg5A1 TYR 15 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 1sg5A1 TYR 15 HE2 0.03 0.05 -0.01 -0.04 6.85 6.88 1sg5A1 ASP 16 H 0.09 0.09 -1.17 -0.55 8.40 6.87 1sg5A1 ASP 16 HA 0.06 0.04 0.44 -0.75 4.63 4.43 1sg5A1 ASP 16 HB2 0.03 0.01 -0.11 -0.04 2.71 2.61 1sg5A1 ASP 16 HB3 0.01 0.25 -0.08 -0.04 2.70 2.84 1sg5A1 ASN 17 H -0.00 0.40 -0.15 -0.55 8.53 8.22 1sg5A1 ASN 17 HA -0.04 0.10 0.50 -0.75 4.76 4.56 1sg5A1 ASN 17 HB2 -0.02 0.11 0.26 -0.04 2.88 3.19 1sg5A1 ASN 17 HB3 -0.04 -0.00 -0.01 -0.04 2.79 2.70 1sg5A1 ASN 17 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1sg5A1 ASN 17 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1sg5A1 LEU 18 H -0.08 0.35 -0.11 -0.55 8.37 7.98 1sg5A1 LEU 18 HA -0.10 0.13 0.58 -0.75 4.35 4.21 1sg5A1 LEU 18 HB2 -0.13 0.02 0.04 -0.04 1.64 1.53 1sg5A1 LEU 18 HB3 -0.25 0.05 -0.04 -0.04 1.64 1.37 1sg5A1 LEU 18 HG -0.12 -0.01 0.06 -0.04 1.64 1.54 1sg5A1 LEU 18 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 1sg5A1 LEU 18 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 1sg5A1 GLU 19 H -0.09 0.35 -0.22 -0.55 8.60 8.09 1sg5A1 GLU 19 HA -0.01 0.09 0.47 -0.75 4.29 4.08 1sg5A1 GLU 19 HB2 0.22 0.01 -0.06 -0.04 2.09 2.22 1sg5A1 GLU 19 HB3 0.14 0.05 0.11 -0.04 1.99 2.26 1sg5A1 GLU 19 HG2 0.22 -0.07 -0.00 -0.04 2.34 2.45 1sg5A1 GLU 19 HG3 -0.01 -0.14 0.21 -0.04 2.34 2.36 1sg5A1 LEU 20 H -0.10 0.43 -0.21 -0.55 8.37 7.94 1sg5A1 LEU 20 HA -0.33 0.08 0.36 -0.75 4.35 3.71 1sg5A1 LEU 20 HB2 -0.16 0.11 0.09 -0.04 1.64 1.63 1sg5A1 LEU 20 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.56 1sg5A1 LEU 20 HG -0.07 -0.02 -0.20 -0.04 1.64 1.31 1sg5A1 LEU 20 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 1sg5A1 LEU 20 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.44 1sg5A1 ALA 21 H -0.08 0.25 -0.43 -0.55 8.40 7.60 1sg5A1 ALA 21 HA -0.08 0.07 0.60 -0.75 4.34 4.17 1sg5A1 ALA 21 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 1sg5A1 CYS 22 H -0.12 0.36 0.04 -0.55 8.50 8.23 1sg5A1 CYS 22 HA -0.24 0.12 0.57 -0.75 4.58 4.27 1sg5A1 CYS 22 HB2 -0.10 0.08 0.10 -0.04 2.97 3.01 1sg5A1 CYS 22 HB3 -0.09 -0.00 0.05 -0.04 2.97 2.88 1sg5A1 GLN 23 H -0.03 0.17 0.02 -0.55 8.47 8.08 1sg5A1 GLN 23 HA -0.09 0.13 0.60 -0.75 4.36 4.24 1sg5A1 GLN 23 HB2 0.19 0.02 0.25 -0.04 2.15 2.57 1sg5A1 GLN 23 HB3 0.21 -0.05 -0.07 -0.04 2.02 2.07 1sg5A1 GLN 23 HG2 -0.00 0.07 -0.08 -0.04 2.40 2.34 1sg5A1 GLN 23 HG3 0.01 -0.09 -0.04 -0.04 2.39 2.23 1sg5A1 GLN 23 HE21 0.26 -0.02 -0.11 -0.04 6.97 7.06 1sg5A1 GLN 23 HE22 0.12 -0.03 -0.18 -0.04 7.69 7.55 1sg5A1 HIS 24 H 0.15 0.19 -0.22 -0.55 8.41 7.98 1sg5A1 HIS 24 HA 0.17 0.19 0.72 -0.75 4.63 4.96 1sg5A1 HIS 24 HB2 0.06 0.09 0.08 -0.04 3.26 3.46 1sg5A1 HIS 24 HB3 0.15 -0.04 -0.34 -0.04 3.20 2.93 1sg5A1 HIS 24 HD2 0.11 0.05 -0.45 -0.04 6.97 6.63 1sg5A1 HIS 24 HE1 0.15 -0.06 -0.18 -0.04 7.75 7.61 1sg5A1 HIS 25 H 0.05 -0.03 -0.42 -0.55 8.41 7.46 1sg5A1 HIS 25 HA 0.03 0.07 0.47 -0.75 4.63 4.45 1sg5A1 HIS 25 HB2 -0.06 0.05 -0.32 -0.04 3.26 2.89 1sg5A1 HIS 25 HB3 0.08 -0.05 0.20 -0.04 3.20 3.39 1sg5A1 HIS 25 HD2 0.02 -0.08 0.04 -0.04 6.97 6.91 1sg5A1 HIS 25 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 1sg5A1 LEU 26 H 0.15 0.29 -0.25 -0.55 8.37 8.01 1sg5A1 LEU 26 HA 0.10 -0.05 0.30 -0.75 4.35 3.94 1sg5A1 LEU 26 HB2 0.11 0.21 0.49 -0.04 1.64 2.40 1sg5A1 LEU 26 HB3 0.08 -0.24 0.19 -0.04 1.64 1.62 1sg5A1 LEU 26 HG 0.20 0.05 -0.62 -0.04 1.64 1.23 1sg5A1 LEU 26 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1sg5A1 LEU 26 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1sg5A1 MET 27 H 0.17 0.59 -0.25 -0.55 8.47 8.44 1sg5A1 MET 27 HA 0.09 0.46 0.83 -0.75 4.52 5.14 1sg5A1 MET 27 HB2 0.09 0.08 0.17 -0.04 2.15 2.45 1sg5A1 MET 27 HB3 0.02 -0.09 -0.05 -0.04 2.03 1.88 1sg5A1 MET 27 HG2 0.04 -0.13 -0.00 -0.04 2.63 2.50 1sg5A1 MET 27 HG3 0.06 0.09 0.14 -0.04 2.56 2.81 1sg5A1 MET 27 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 1sg5A1 LEU 28 H 0.10 0.38 0.31 -0.55 8.37 8.62 1sg5A1 LEU 28 HA 0.09 0.29 0.93 -0.75 4.35 4.91 1sg5A1 LEU 28 HB2 -0.03 -0.03 -0.08 -0.04 1.64 1.46 1sg5A1 LEU 28 HB3 0.40 0.02 -0.19 -0.04 1.64 1.83 1sg5A1 LEU 28 HG 0.10 -0.07 -0.11 -0.04 1.64 1.52 1sg5A1 LEU 28 HD13 0.18 -0.03 -0.20 -0.04 0.93 0.84 1sg5A1 LEU 28 HD23 0.15 0.04 -0.05 -0.04 0.89 0.99 1sg5A1 THR 29 H -0.04 0.36 0.14 -0.55 8.28 8.20 1sg5A1 THR 29 HA 0.00 0.23 0.81 -0.75 4.39 4.67 1sg5A1 THR 29 HB -0.02 -0.07 0.15 -0.04 4.32 4.34 1sg5A1 THR 29 HG23 -0.03 -0.04 -0.19 -0.04 1.22 0.92 1sg5A1 LEU 30 H 0.04 0.82 0.29 -0.55 8.37 8.97 1sg5A1 LEU 30 HA 0.15 0.09 0.93 -0.75 4.35 4.76 1sg5A1 LEU 30 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.64 1sg5A1 LEU 30 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 1sg5A1 LEU 30 HG 0.09 0.13 -0.03 -0.04 1.64 1.79 1sg5A1 LEU 30 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1sg5A1 LEU 30 HD23 0.03 -0.03 -0.33 -0.04 0.89 0.53 1sg5A1 GLU 31 H 0.12 0.60 0.48 -0.55 8.60 9.26 1sg5A1 GLU 31 HA 0.04 0.21 0.63 -0.75 4.29 4.41 1sg5A1 GLU 31 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 1sg5A1 GLU 31 HB3 0.03 -0.05 -0.05 -0.04 1.99 1.88 1sg5A1 GLU 31 HG2 0.07 -0.08 -0.19 -0.04 2.34 2.09 1sg5A1 GLU 31 HG3 0.05 -0.09 -0.20 -0.04 2.34 2.07 1sg5A1 LEU 32 H 0.03 0.25 0.18 -0.55 8.37 8.28 1sg5A1 LEU 32 HA 0.04 0.14 0.98 -0.75 4.35 4.76 1sg5A1 LEU 32 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 1sg5A1 LEU 32 HB3 0.02 -0.01 0.14 -0.04 1.64 1.76 1sg5A1 LEU 32 HG 0.03 -0.02 -0.56 -0.04 1.64 1.05 1sg5A1 LEU 32 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1sg5A1 LEU 32 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1sg5A1 LYS 33 H 0.02 0.17 0.21 -0.55 8.42 8.27 1sg5A1 LYS 33 HA 0.01 0.12 0.38 -0.75 4.32 4.08 1sg5A1 LYS 33 HB2 0.01 -0.04 0.18 -0.04 1.87 1.98 1sg5A1 LYS 33 HB3 0.01 0.08 0.03 -0.04 1.79 1.86 1sg5A1 LYS 33 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 1sg5A1 LYS 33 HG3 0.02 -0.05 0.15 -0.04 1.46 1.55 1sg5A1 LYS 33 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1sg5A1 LYS 33 HD3 0.01 0.04 0.05 -0.04 1.68 1.75 1sg5A1 LYS 33 HE2 0.02 -0.08 0.12 -0.04 2.99 3.00 1sg5A1 LYS 33 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 1sg5A1 ASP 34 H 0.01 -0.03 -0.51 -0.55 8.40 7.33 1sg5A1 ASP 34 HA 0.01 0.15 0.45 -0.75 4.63 4.49 1sg5A1 ASP 34 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 1sg5A1 ASP 34 HB3 0.01 0.06 0.17 -0.04 2.70 2.89 1sg5A1 GLY 35 H 0.01 0.34 -1.01 -0.55 8.43 7.22 1sg5A1 GLY 35 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1sg5A1 GLY 35 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 1sg5A1 GLU 36 H 0.01 0.04 -0.37 -0.55 8.60 7.73 1sg5A1 GLU 36 HA 0.01 0.17 0.49 -0.75 4.29 4.20 1sg5A1 GLU 36 HB2 0.02 -0.18 0.07 -0.04 2.09 1.95 1sg5A1 GLU 36 HB3 0.02 0.07 -0.08 -0.04 1.99 1.95 1sg5A1 GLU 36 HG2 0.01 0.11 0.02 -0.04 2.34 2.44 1sg5A1 GLU 36 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1sg5A1 LYS 37 H 0.01 0.16 0.15 -0.55 8.42 8.18 1sg5A1 LYS 37 HA 0.02 0.30 0.61 -0.75 4.32 4.49 1sg5A1 LYS 37 HB2 0.00 0.02 -0.08 -0.04 1.87 1.78 1sg5A1 LYS 37 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.64 1sg5A1 LYS 37 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.36 1sg5A1 LYS 37 HG3 0.01 0.11 -0.27 -0.04 1.46 1.26 1sg5A1 LYS 37 HD2 -0.00 -0.03 -0.11 -0.04 1.69 1.51 1sg5A1 LYS 37 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 1sg5A1 LYS 37 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1sg5A1 LYS 37 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1sg5A1 LEU 38 H 0.02 0.48 0.21 -0.55 8.37 8.54 1sg5A1 LEU 38 HA 0.00 0.09 0.75 -0.75 4.35 4.44 1sg5A1 LEU 38 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 1sg5A1 LEU 38 HB3 0.01 0.04 -0.16 -0.04 1.64 1.48 1sg5A1 LEU 38 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1sg5A1 LEU 38 HD13 0.02 -0.10 0.08 -0.04 0.93 0.90 1sg5A1 LEU 38 HD23 0.02 0.02 -0.25 -0.04 0.89 0.63 1sg5A1 GLN 39 H -0.01 0.13 0.18 -0.55 8.47 8.23 1sg5A1 GLN 39 HA -0.00 0.57 1.06 -0.75 4.36 5.24 1sg5A1 GLN 39 HB2 -0.04 -0.04 -0.01 -0.04 2.15 2.02 1sg5A1 GLN 39 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.98 1sg5A1 GLN 39 HG2 -0.00 0.02 -0.10 -0.04 2.40 2.27 1sg5A1 GLN 39 HG3 -0.07 0.04 -0.24 -0.04 2.39 2.08 1sg5A1 GLN 39 HE21 -0.00 -0.02 -0.36 -0.04 6.97 6.55 1sg5A1 GLN 39 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 1sg5A1 ALA 40 H 0.03 0.54 0.37 -0.55 8.40 8.79 1sg5A1 ALA 40 HA 0.02 0.08 0.95 -0.75 4.34 4.64 1sg5A1 ALA 40 HB3 0.03 0.00 -0.04 -0.04 1.41 1.37 1sg5A1 LYS 41 H 0.02 0.06 0.18 -0.55 8.42 8.13 1sg5A1 LYS 41 HA 0.04 0.05 0.54 -0.75 4.32 4.19 1sg5A1 LYS 41 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1sg5A1 LYS 41 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1sg5A1 LYS 41 HG2 0.03 -0.03 0.10 -0.04 1.46 1.52 1sg5A1 LYS 41 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 1sg5A1 LYS 41 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1sg5A1 LYS 41 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1sg5A1 LYS 41 HE2 0.03 0.02 -0.05 -0.04 2.99 2.94 1sg5A1 LYS 41 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1sg5A1 ALA 42 H 0.05 0.02 0.03 -0.55 8.40 7.96 1sg5A1 ALA 42 HA 0.05 -0.05 0.46 -0.75 4.34 4.05 1sg5A1 ALA 42 HB3 0.03 0.04 -0.02 -0.04 1.41 1.42 1sg5A1 SER 43 H 0.03 0.16 0.23 -0.55 8.46 8.34 1sg5A1 SER 43 HA 0.02 -0.12 0.64 -0.75 4.49 4.27 1sg5A1 SER 43 HB2 0.02 -0.05 -0.03 -0.04 3.95 3.85 1sg5A1 SER 43 HB3 0.05 0.31 0.15 -0.04 3.93 4.39 1sg5A1 ASP 44 H 0.01 0.81 0.42 -0.55 8.40 9.09 1sg5A1 ASP 44 HA -0.01 0.12 0.70 -0.75 4.63 4.68 1sg5A1 ASP 44 HB2 -0.00 0.01 0.16 -0.04 2.71 2.83 1sg5A1 ASP 44 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 1sg5A1 LEU 45 H -0.01 0.21 0.21 -0.55 8.37 8.22 1sg5A1 LEU 45 HA -0.01 -0.04 1.23 -0.75 4.35 4.77 1sg5A1 LEU 45 HB2 -0.03 -0.03 -0.06 -0.04 1.64 1.47 1sg5A1 LEU 45 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.57 1sg5A1 LEU 45 HG -0.02 0.38 0.02 -0.04 1.64 1.99 1sg5A1 LEU 45 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1sg5A1 LEU 45 HD23 -0.03 -0.05 -0.42 -0.04 0.89 0.34 1sg5A1 VAL 46 H -0.00 0.75 0.40 -0.55 8.24 8.84 1sg5A1 VAL 46 HA -0.02 0.14 0.88 -0.75 4.13 4.38 1sg5A1 VAL 46 HB 0.02 -0.02 -0.01 -0.04 2.12 2.06 1sg5A1 VAL 46 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1sg5A1 VAL 46 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 1sg5A1 SER 47 H -0.05 0.20 0.12 -0.55 8.46 8.19 1sg5A1 SER 47 HA -0.18 -0.02 1.17 -0.75 4.49 4.70 1sg5A1 SER 47 HB2 -0.09 0.22 0.02 -0.04 3.95 4.05 1sg5A1 SER 47 HB3 -0.07 -0.04 -0.02 -0.04 3.93 3.76 1sg5A1 ARG 48 H -0.37 0.07 0.09 -0.55 8.46 7.70 1sg5A1 ARG 48 HA -0.09 0.09 0.52 -0.75 4.34 4.10 1sg5A1 ARG 48 HB2 -0.50 -0.01 -0.03 -0.04 1.90 1.32 1sg5A1 ARG 48 HB3 -0.11 -0.16 0.02 -0.04 1.80 1.52 1sg5A1 ARG 48 HG2 -0.05 0.03 -0.07 -0.04 1.67 1.54 1sg5A1 ARG 48 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 1sg5A1 ARG 48 HD2 0.02 -0.06 0.02 -0.04 3.22 3.17 1sg5A1 ARG 48 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1sg5A1 LYS 49 H -0.04 0.13 0.17 -0.55 8.42 8.12 1sg5A1 LYS 49 HA -0.04 0.11 0.34 -0.75 4.32 3.98 1sg5A1 LYS 49 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.96 1sg5A1 LYS 49 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 1sg5A1 LYS 49 HG2 -0.01 0.05 0.10 -0.04 1.46 1.55 1sg5A1 LYS 49 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1sg5A1 LYS 49 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 1sg5A1 LYS 49 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1sg5A1 LYS 49 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1sg5A1 LYS 49 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1sg5A1 ASN 50 H -0.05 -0.15 -0.54 -0.55 8.53 7.24 1sg5A1 ASN 50 HA -0.01 0.22 0.83 -0.75 4.76 5.03 1sg5A1 ASN 50 HB2 0.00 -0.08 -0.00 -0.04 2.88 2.76 1sg5A1 ASN 50 HB3 0.02 -0.00 -0.09 -0.04 2.79 2.68 1sg5A1 ASN 50 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.87 1sg5A1 ASN 50 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1sg5A1 VAL 51 H -0.14 -0.12 -0.10 -0.55 8.24 7.34 1sg5A1 VAL 51 HA -0.06 0.22 0.63 -0.75 4.13 4.17 1sg5A1 VAL 51 HB -0.14 -0.06 0.12 -0.04 2.12 2.00 1sg5A1 VAL 51 HG13 0.05 0.03 0.15 -0.04 0.97 1.16 1sg5A1 VAL 51 HG23 0.07 0.04 -0.32 -0.04 0.95 0.71 1sg5A1 GLU 52 H -0.18 0.26 0.19 -0.55 8.60 8.31 1sg5A1 GLU 52 HA -0.37 -0.08 0.96 -0.75 4.29 4.04 1sg5A1 GLU 52 HB2 -0.07 0.05 -0.08 -0.04 2.09 1.94 1sg5A1 GLU 52 HB3 -0.10 0.07 -0.08 -0.04 1.99 1.84 1sg5A1 GLU 52 HG2 -0.03 -0.10 0.16 -0.04 2.34 2.33 1sg5A1 GLU 52 HG3 -0.01 0.31 0.05 -0.04 2.34 2.65 1sg5A1 TYR 53 H -0.24 0.65 0.41 -0.55 8.29 8.56 1sg5A1 TYR 53 HA -0.03 0.16 0.79 -0.75 4.56 4.73 1sg5A1 TYR 53 HB2 -0.02 0.04 -0.07 -0.04 3.06 2.97 1sg5A1 TYR 53 HB3 -0.02 -0.12 -0.05 -0.04 2.98 2.75 1sg5A1 TYR 53 HD2 -0.01 0.15 -0.15 -0.04 7.15 7.11 1sg5A1 TYR 53 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 1sg5A1 LEU 54 H 0.06 0.12 0.07 -0.55 8.37 8.09 1sg5A1 LEU 54 HA -0.00 0.01 0.95 -0.75 4.35 4.56 1sg5A1 LEU 54 HB2 -0.07 -0.12 0.14 -0.04 1.64 1.55 1sg5A1 LEU 54 HB3 -0.05 0.18 0.10 -0.04 1.64 1.83 1sg5A1 LEU 54 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 1sg5A1 LEU 54 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1sg5A1 LEU 54 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.62 1sg5A1 VAL 55 H 0.00 0.69 0.49 -0.55 8.24 8.87 1sg5A1 VAL 55 HA 0.01 0.09 1.19 -0.75 4.13 4.67 1sg5A1 VAL 55 HB 0.01 0.03 -0.05 -0.04 2.12 2.07 1sg5A1 VAL 55 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.82 1sg5A1 VAL 55 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1sg5A1 VAL 56 H 0.01 0.23 0.21 -0.55 8.24 8.14 1sg5A1 VAL 56 HA 0.02 -0.02 1.11 -0.75 4.13 4.49 1sg5A1 VAL 56 HB 0.03 0.49 0.11 -0.04 2.12 2.71 1sg5A1 VAL 56 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1sg5A1 VAL 56 HG23 0.02 -0.04 -0.14 -0.04 0.95 0.75 1sg5A1 GLU 57 H 0.02 0.18 -0.05 -0.55 8.60 8.21 1sg5A1 GLU 57 HA 0.01 -0.02 0.64 -0.75 4.29 4.17 1sg5A1 GLU 57 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 1sg5A1 GLU 57 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 1sg5A1 GLU 57 HG2 0.01 0.00 -0.42 -0.04 2.34 1.89 1sg5A1 GLU 57 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 1sg5A1 ALA 58 H 0.01 0.55 0.18 -0.55 8.40 8.59 1sg5A1 ALA 58 HA 0.01 0.16 0.74 -0.75 4.34 4.51 1sg5A1 ALA 58 HB3 0.01 -0.00 0.17 -0.04 1.41 1.54 1sg5A1 ALA 59 H 0.01 0.43 0.03 -0.55 8.40 8.33 1sg5A1 ALA 59 HA 0.01 0.05 0.36 -0.75 4.34 4.00 1sg5A1 ALA 59 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1sg5A1 GLY 60 H 0.01 0.47 0.46 -0.55 8.43 8.82 1sg5A1 GLY 60 HA2 0.01 0.18 0.76 -0.51 4.01 4.44 1sg5A1 GLY 60 HA3 0.00 -0.01 0.30 -0.51 4.01 3.80 1sg5A1 GLU 61 H 0.01 0.52 0.01 -0.55 8.60 8.59 1sg5A1 GLU 61 HA 0.00 0.14 0.94 -0.75 4.29 4.63 1sg5A1 GLU 61 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1sg5A1 GLU 61 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1sg5A1 GLU 61 HG2 0.00 -0.15 -0.24 -0.04 2.34 1.91 1sg5A1 GLU 61 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1sg5A1 THR 62 H 0.01 0.15 0.09 -0.55 8.28 7.97 1sg5A1 THR 62 HA 0.01 0.01 0.47 -0.75 4.39 4.12 1sg5A1 THR 62 HB 0.01 -0.00 0.00 -0.04 4.32 4.28 1sg5A1 THR 62 HG23 0.01 0.01 -0.11 -0.04 1.22 1.08 1sg5A1 ARG 63 H 0.01 0.51 0.32 -0.55 8.46 8.74 1sg5A1 ARG 63 HA 0.00 0.13 0.87 -0.75 4.34 4.59 1sg5A1 ARG 63 HB2 0.01 0.17 0.10 -0.04 1.90 2.14 1sg5A1 ARG 63 HB3 0.00 -0.08 -0.03 -0.04 1.80 1.65 1sg5A1 ARG 63 HG2 0.00 0.13 -0.06 -0.04 1.67 1.69 1sg5A1 ARG 63 HG3 0.01 0.04 -0.11 -0.04 1.67 1.56 1sg5A1 ARG 63 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1sg5A1 ARG 63 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1sg5A1 GLU 64 H -0.00 0.21 0.13 -0.55 8.60 8.39 1sg5A1 GLU 64 HA 0.01 0.21 1.18 -0.75 4.29 4.93 1sg5A1 GLU 64 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 1sg5A1 GLU 64 HB3 0.00 0.01 0.02 -0.04 1.99 1.99 1sg5A1 GLU 64 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 1sg5A1 GLU 64 HG3 0.02 0.07 -0.23 -0.04 2.34 2.16 1sg5A1 LEU 65 H -0.01 0.39 0.17 -0.55 8.37 8.37 1sg5A1 LEU 65 HA -0.03 0.11 1.00 -0.75 4.35 4.68 1sg5A1 LEU 65 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 1sg5A1 LEU 65 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.55 1sg5A1 LEU 65 HG -0.00 -0.08 -0.42 -0.04 1.64 1.10 1sg5A1 LEU 65 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 1sg5A1 LEU 65 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1sg5A1 ARG 66 H -0.05 0.18 0.17 -0.55 8.46 8.21 1sg5A1 ARG 66 HA -0.06 -0.03 0.37 -0.75 4.34 3.86 1sg5A1 ARG 66 HB2 -0.08 0.46 0.81 -0.04 1.90 3.04 1sg5A1 ARG 66 HB3 -0.07 -0.05 0.22 -0.04 1.80 1.86 1sg5A1 ARG 66 HG2 -0.45 0.02 -0.04 -0.04 1.67 1.17 1sg5A1 ARG 66 HG3 -0.39 0.02 0.01 -0.04 1.67 1.27 1sg5A1 ARG 66 HD2 -0.37 0.08 -0.16 -0.04 3.22 2.72 1sg5A1 ARG 66 HD3 -0.13 -0.25 -0.51 -0.04 3.22 2.30 1sg5A1 LEU 67 H -0.08 0.16 -0.20 -0.55 8.37 7.70 1sg5A1 LEU 67 HA -0.31 0.17 0.50 -0.75 4.35 3.95 1sg5A1 LEU 67 HB2 -0.98 0.05 0.05 -0.04 1.64 0.72 1sg5A1 LEU 67 HB3 -0.14 0.02 -0.05 -0.04 1.64 1.43 1sg5A1 LEU 67 HG -0.22 0.03 -0.34 -0.04 1.64 1.07 1sg5A1 LEU 67 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.63 1sg5A1 LEU 67 HD23 -0.08 -0.06 -0.15 -0.04 0.89 0.56 1sg5A1 ASP 68 H -0.10 -0.14 -0.36 -0.55 8.40 7.26 1sg5A1 ASP 68 HA -0.12 0.29 0.81 -0.75 4.63 4.85 1sg5A1 ASP 68 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 1sg5A1 ASP 68 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.58 1sg5A1 LYS 69 H -0.02 0.16 -0.46 -0.55 8.42 7.54 1sg5A1 LYS 69 HA 0.05 0.23 0.35 -0.75 4.32 4.20 1sg5A1 LYS 69 HB2 0.01 0.16 -0.19 -0.04 1.87 1.81 1sg5A1 LYS 69 HB3 0.05 0.01 0.22 -0.04 1.79 2.03 1sg5A1 LYS 69 HG2 0.07 0.16 0.20 -0.04 1.46 1.85 1sg5A1 LYS 69 HG3 0.04 -0.07 -0.15 -0.04 1.46 1.24 1sg5A1 LYS 69 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 1sg5A1 LYS 69 HD3 0.07 0.06 -0.05 -0.04 1.68 1.73 1sg5A1 LYS 69 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1sg5A1 LYS 69 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 1sg5A1 ILE 70 H 0.03 -0.05 0.01 -0.55 8.25 7.69 1sg5A1 ILE 70 HA 0.04 0.07 0.50 -0.75 4.18 4.04 1sg5A1 ILE 70 HB 0.02 -0.19 0.10 -0.04 1.89 1.78 1sg5A1 ILE 70 HG12 0.05 0.11 -0.09 -0.04 1.49 1.52 1sg5A1 ILE 70 HG13 0.03 -0.00 0.05 -0.04 1.21 1.25 1sg5A1 ILE 70 HG23 0.17 0.03 -0.14 -0.04 0.93 0.94 1sg5A1 ILE 70 HD13 -0.00 -0.04 -0.03 -0.04 0.88 0.77 1sg5A1 THR 71 H 0.06 0.08 0.29 -0.55 8.28 8.15 1sg5A1 THR 71 HA 0.06 0.09 0.43 -0.75 4.39 4.21 1sg5A1 THR 71 HB 0.05 0.01 0.19 -0.04 4.32 4.53 1sg5A1 THR 71 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1sg5A1 SER 72 H 0.11 0.39 0.00 -0.55 8.46 8.42 1sg5A1 SER 72 HA 0.09 0.49 0.82 -0.75 4.49 5.14 1sg5A1 SER 72 HB2 -0.02 -0.05 -0.29 -0.04 3.95 3.54 1sg5A1 SER 72 HB3 -0.06 -0.00 -0.35 -0.04 3.93 3.48 1sg5A1 PHE 73 H -0.42 0.47 0.28 -0.55 8.34 8.12 1sg5A1 PHE 73 HA 0.02 0.09 1.10 -0.75 4.62 5.06 1sg5A1 PHE 73 HB2 0.04 0.08 -0.07 -0.04 3.15 3.15 1sg5A1 PHE 73 HB3 0.07 -0.08 -0.01 -0.04 3.06 3.01 1sg5A1 PHE 73 HD2 0.19 -0.01 -0.16 -0.04 7.28 7.26 1sg5A1 PHE 73 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.30 1sg5A1 PHE 73 HZ 0.08 -0.02 -0.22 -0.04 7.32 7.12 1sg5A1 SER 74 H 0.05 0.41 0.28 -0.55 8.46 8.66 1sg5A1 SER 74 HA -0.04 0.46 1.26 -0.75 4.49 5.41 1sg5A1 SER 74 HB2 -0.03 -0.06 -0.09 -0.04 3.95 3.73 1sg5A1 SER 74 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87 1sg5A1 HIS 75 H 0.04 0.37 0.29 -0.55 8.41 8.57 1sg5A1 HIS 75 HA -0.04 0.16 0.88 -0.75 4.63 4.87 1sg5A1 HIS 75 HB2 -0.18 -0.10 -0.06 -0.04 3.26 2.88 1sg5A1 HIS 75 HB3 -0.04 -0.09 0.16 -0.04 3.20 3.19 1sg5A1 HIS 75 HD2 -0.05 -0.21 0.29 -0.04 6.97 6.95 1sg5A1 HIS 75 HE1 0.04 -0.11 -0.06 -0.04 7.75 7.58 1sg5A1 PRO 76 HA 0.01 -0.06 0.37 -0.51 4.44 4.25 1sg5A1 PRO 76 HB2 0.00 0.08 0.09 -0.04 2.28 2.42 1sg5A1 PRO 76 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 1sg5A1 PRO 76 HG2 -0.19 0.07 0.06 -0.04 2.03 1.93 1sg5A1 PRO 76 HG3 -0.10 0.00 0.05 -0.04 2.03 1.94 1sg5A1 PRO 76 HD2 -0.92 0.24 0.19 -0.04 3.68 3.15 1sg5A1 PRO 76 HD3 -0.24 0.12 0.11 -0.04 3.65 3.60 1sg5A1 GLU 77 H 0.04 0.07 0.19 -0.55 8.60 8.35 1sg5A1 GLU 77 HA 0.03 -0.03 0.33 -0.75 4.29 3.87 1sg5A1 GLU 77 HB2 0.07 0.13 -0.41 -0.04 2.09 1.83 1sg5A1 GLU 77 HB3 0.05 0.03 0.24 -0.04 1.99 2.27 1sg5A1 GLU 77 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1sg5A1 GLU 77 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1sg5A1 ILE 78 H 0.08 0.32 -0.15 -0.55 8.25 7.94 1sg5A1 ILE 78 HA 0.02 0.18 0.98 -0.75 4.18 4.61 1sg5A1 ILE 78 HB 0.07 -0.10 0.21 -0.04 1.89 2.03 1sg5A1 ILE 78 HG12 0.23 0.13 -0.55 -0.04 1.49 1.26 1sg5A1 ILE 78 HG13 -0.34 0.27 -0.03 -0.04 1.21 1.07 1sg5A1 ILE 78 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.83 1sg5A1 ILE 78 HD13 -0.01 0.05 -0.14 -0.04 0.88 0.73 1sg5A1 GLY 79 H 0.05 0.33 0.32 -0.55 8.43 8.58 1sg5A1 GLY 79 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 1sg5A1 GLY 79 HA3 -0.00 0.16 0.57 -0.51 4.01 4.23 1sg5A1 THR 80 H -0.05 0.22 0.15 -0.55 8.28 8.05 1sg5A1 THR 80 HA -0.14 0.35 0.94 -0.75 4.39 4.78 1sg5A1 THR 80 HB -0.05 -0.04 -0.05 -0.04 4.32 4.14 1sg5A1 THR 80 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 1sg5A1 VAL 81 H -0.61 0.58 0.24 -0.55 8.24 7.90 1sg5A1 VAL 81 HA -0.26 0.18 0.98 -0.75 4.13 4.27 1sg5A1 VAL 81 HB -1.91 -0.00 0.08 -0.04 2.12 0.24 1sg5A1 VAL 81 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 1sg5A1 VAL 81 HG23 -0.10 -0.02 -0.25 -0.04 0.95 0.54 1sg5A1 VAL 82 H -0.12 0.16 0.09 -0.55 8.24 7.82 1sg5A1 VAL 82 HA 0.04 0.43 1.22 -0.75 4.13 5.06 1sg5A1 VAL 82 HB -0.02 -0.10 0.12 -0.04 2.12 2.07 1sg5A1 VAL 82 HG13 0.03 -0.04 -0.03 -0.04 0.97 0.90 1sg5A1 VAL 82 HG23 -0.02 -0.05 -0.16 -0.04 0.95 0.67 1sg5A1 VAL 83 H 0.16 0.44 0.05 -0.55 8.24 8.35 1sg5A1 VAL 83 HA 0.16 0.02 0.37 -0.75 4.13 3.92 1sg5A1 VAL 83 HB 0.09 -0.03 -0.04 -0.04 2.12 2.10 1sg5A1 VAL 83 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.72 1sg5A1 VAL 83 HG23 0.10 0.04 0.07 -0.04 0.95 1.12 1sg5A1 SER 84 H 0.24 -0.15 -0.33 -0.55 8.46 7.68 1sg5A1 SER 84 HA 0.08 0.10 0.37 -0.75 4.49 4.29 1sg5A1 SER 84 HB2 0.08 0.33 -0.59 -0.04 3.95 3.72 1sg5A1 SER 84 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1sg5A1 GLU 85 H -0.14 0.01 0.10 -0.55 8.60 8.03 1sg5A1 GLU 85 HA -0.09 -0.02 0.42 -0.75 4.29 3.85 1sg5A1 GLU 85 HB2 -0.39 -0.09 0.17 -0.04 2.09 1.75 1sg5A1 GLU 85 HB3 -0.18 0.04 -0.01 -0.04 1.99 1.80 1sg5A1 GLU 85 HG2 -0.12 -0.02 0.05 -0.04 2.34 2.21 1sg5A1 GLU 85 HG3 -0.21 -0.04 0.03 -0.04 2.34 2.09 1sg5A1 SER 86 H -0.05 0.07 0.16 -0.55 8.46 8.09 1sg5A1 SER 86 HA -0.07 0.03 0.24 -0.75 4.49 3.94 1sg5A1 SER 86 HB2 -0.08 0.27 -0.31 -0.04 3.95 3.78 1sg5A1 SER 86 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.89