============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 36 0.900 62.145 25.591 9.615 -99.200 -91.000 TYR 37 0.840 48.076 21.207 21.204 -99.200 -91.000 PHE 72 1.000 100.079 22.085 14.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohhG1 ALA 1 HA 0.01 -0.09 0.19 -0.75 4.34 3.70 1ohhG1 ALA 1 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1ohhG1 THR 2 H 0.01 0.13 0.04 -0.55 8.28 7.92 1ohhG1 THR 2 HA -0.00 0.16 0.59 -0.75 4.39 4.38 1ohhG1 THR 2 HB 0.01 -0.11 0.04 -0.04 4.32 4.22 1ohhG1 THR 2 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 1ohhG1 LEU 3 H -0.01 0.26 0.10 -0.55 8.37 8.17 1ohhG1 LEU 3 HA 0.03 0.08 0.36 -0.75 4.35 4.07 1ohhG1 LEU 3 HB2 0.00 -0.05 0.16 -0.04 1.64 1.72 1ohhG1 LEU 3 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 1ohhG1 LEU 3 HG -0.07 0.02 0.04 -0.04 1.64 1.59 1ohhG1 LEU 3 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 1ohhG1 LEU 3 HD23 -0.28 -0.01 -0.10 -0.04 0.89 0.46 1ohhG1 LYS 4 H 0.03 0.12 -0.13 -0.55 8.42 7.89 1ohhG1 LYS 4 HA 0.05 0.05 0.32 -0.75 4.32 3.99 1ohhG1 LYS 4 HB2 0.02 -0.04 0.04 -0.04 1.87 1.84 1ohhG1 LYS 4 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 1ohhG1 LYS 4 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 1ohhG1 LYS 4 HG3 0.01 0.06 0.03 -0.04 1.46 1.53 1ohhG1 LYS 4 HD2 0.03 -0.04 0.03 -0.04 1.69 1.68 1ohhG1 LYS 4 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1ohhG1 LYS 4 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1ohhG1 LYS 4 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1ohhG1 ASP 5 H 0.03 0.05 -0.34 -0.55 8.40 7.59 1ohhG1 ASP 5 HA 0.02 0.03 0.41 -0.75 4.63 4.34 1ohhG1 ASP 5 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 1ohhG1 ASP 5 HB3 0.02 -0.06 0.20 -0.04 2.70 2.82 1ohhG1 ILE 6 H 0.05 0.48 0.13 -0.55 8.25 8.35 1ohhG1 ILE 6 HA 0.06 -0.02 0.32 -0.75 4.18 3.78 1ohhG1 ILE 6 HB 0.15 0.02 0.07 -0.04 1.89 2.09 1ohhG1 ILE 6 HG12 0.05 0.01 0.04 -0.04 1.49 1.55 1ohhG1 ILE 6 HG13 0.04 -0.13 0.02 -0.04 1.21 1.11 1ohhG1 ILE 6 HG23 0.17 -0.00 -0.09 -0.04 0.93 0.97 1ohhG1 ILE 6 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1ohhG1 THR 7 H 0.11 0.78 -0.30 -0.55 8.28 8.32 1ohhG1 THR 7 HA -0.00 0.01 0.45 -0.75 4.39 4.09 1ohhG1 THR 7 HB 0.06 0.10 0.14 -0.04 4.32 4.57 1ohhG1 THR 7 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1ohhG1 ARG 8 H 0.03 0.61 0.16 -0.55 8.46 8.70 1ohhG1 ARG 8 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 1ohhG1 ARG 8 HB2 0.01 0.12 0.25 -0.04 1.90 2.24 1ohhG1 ARG 8 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 1ohhG1 ARG 8 HG2 0.01 -0.08 0.10 -0.04 1.67 1.67 1ohhG1 ARG 8 HG3 0.02 0.42 0.26 -0.04 1.67 2.33 1ohhG1 ARG 8 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1ohhG1 ARG 8 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 1ohhG1 ARG 9 H 0.02 0.53 -0.19 -0.55 8.46 8.26 1ohhG1 ARG 9 HA 0.00 -0.02 0.53 -0.75 4.34 4.10 1ohhG1 ARG 9 HB2 0.02 0.10 0.06 -0.04 1.90 2.04 1ohhG1 ARG 9 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1ohhG1 ARG 9 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 1ohhG1 ARG 9 HG3 0.02 0.10 -0.04 -0.04 1.67 1.70 1ohhG1 ARG 9 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1ohhG1 ARG 9 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 1ohhG1 LEU 10 H 0.00 0.63 -0.03 -0.55 8.37 8.42 1ohhG1 LEU 10 HA -0.02 -0.03 0.42 -0.75 4.35 3.97 1ohhG1 LEU 10 HB2 -0.06 0.18 0.31 -0.04 1.64 2.03 1ohhG1 LEU 10 HB3 -0.11 -0.03 -0.04 -0.04 1.64 1.42 1ohhG1 LEU 10 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 1ohhG1 LEU 10 HD13 -0.29 -0.03 -0.04 -0.04 0.93 0.54 1ohhG1 LEU 10 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 1ohhG1 LYS 11 H -0.03 0.65 -0.20 -0.55 8.42 8.29 1ohhG1 LYS 11 HA -0.04 0.02 0.47 -0.75 4.32 4.02 1ohhG1 LYS 11 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 1ohhG1 LYS 11 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.68 1ohhG1 LYS 11 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1ohhG1 LYS 11 HG3 -0.05 0.12 -0.04 -0.04 1.46 1.45 1ohhG1 LYS 11 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1ohhG1 LYS 11 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 1ohhG1 LYS 11 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1ohhG1 LYS 11 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ohhG1 SER 12 H -0.01 0.55 0.06 -0.55 8.46 8.51 1ohhG1 SER 12 HA -0.01 0.04 0.54 -0.75 4.49 4.30 1ohhG1 SER 12 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.92 1ohhG1 SER 12 HB3 -0.00 0.03 0.16 -0.04 3.93 4.07 1ohhG1 ILE 13 H -0.01 0.55 0.10 -0.55 8.25 8.34 1ohhG1 ILE 13 HA -0.01 -0.05 0.38 -0.75 4.18 3.75 1ohhG1 ILE 13 HB -0.01 0.17 0.11 -0.04 1.89 2.11 1ohhG1 ILE 13 HG12 -0.00 -0.05 0.07 -0.04 1.49 1.47 1ohhG1 ILE 13 HG13 -0.00 0.01 0.14 -0.04 1.21 1.32 1ohhG1 ILE 13 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1ohhG1 ILE 13 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1ohhG1 LYS 14 H -0.02 0.37 -0.64 -0.55 8.42 7.58 1ohhG1 LYS 14 HA -0.02 0.02 0.51 -0.75 4.32 4.08 1ohhG1 LYS 14 HB2 -0.03 0.16 0.21 -0.04 1.87 2.16 1ohhG1 LYS 14 HB3 -0.03 -0.09 0.01 -0.04 1.79 1.64 1ohhG1 LYS 14 HG2 -0.03 -0.09 0.06 -0.04 1.46 1.36 1ohhG1 LYS 14 HG3 -0.04 0.15 0.10 -0.04 1.46 1.63 1ohhG1 LYS 14 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.53 1ohhG1 LYS 14 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1ohhG1 LYS 14 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1ohhG1 LYS 14 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1ohhG1 ASN 15 H -0.02 0.60 -0.09 -0.55 8.53 8.48 1ohhG1 ASN 15 HA -0.01 0.04 0.62 -0.75 4.76 4.65 1ohhG1 ASN 15 HB2 -0.01 0.16 0.34 -0.04 2.88 3.32 1ohhG1 ASN 15 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.71 1ohhG1 ASN 15 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 1ohhG1 ASN 15 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 1ohhG1 ILE 16 H -0.01 0.53 0.06 -0.55 8.25 8.29 1ohhG1 ILE 16 HA -0.01 -0.05 0.36 -0.75 4.18 3.73 1ohhG1 ILE 16 HB -0.01 0.16 0.12 -0.04 1.89 2.12 1ohhG1 ILE 16 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1ohhG1 ILE 16 HG13 -0.01 0.13 0.05 -0.04 1.21 1.35 1ohhG1 ILE 16 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1ohhG1 ILE 16 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1ohhG1 GLN 17 H -0.01 0.36 -0.59 -0.55 8.47 7.68 1ohhG1 GLN 17 HA -0.01 -0.01 0.41 -0.75 4.36 3.99 1ohhG1 GLN 17 HB2 -0.01 0.12 0.11 -0.04 2.15 2.33 1ohhG1 GLN 17 HB3 -0.01 0.19 0.09 -0.04 2.02 2.25 1ohhG1 GLN 17 HG2 -0.01 0.01 0.11 -0.04 2.40 2.47 1ohhG1 GLN 17 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.25 1ohhG1 GLN 17 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1ohhG1 GLN 17 HE22 -0.01 -0.00 0.06 -0.04 7.69 7.70 1ohhG1 LYS 18 H -0.01 0.51 -0.11 -0.55 8.42 8.25 1ohhG1 LYS 18 HA -0.01 0.06 0.57 -0.75 4.32 4.18 1ohhG1 LYS 18 HB2 -0.01 0.12 0.26 -0.04 1.87 2.20 1ohhG1 LYS 18 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.68 1ohhG1 LYS 18 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1ohhG1 LYS 18 HG3 -0.01 0.11 0.09 -0.04 1.46 1.60 1ohhG1 LYS 18 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1ohhG1 LYS 18 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1ohhG1 LYS 18 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1ohhG1 LYS 18 HE3 -0.02 0.02 0.01 -0.04 2.99 2.97 1ohhG1 ILE 19 H -0.01 0.57 0.02 -0.55 8.25 8.28 1ohhG1 ILE 19 HA -0.01 0.05 0.51 -0.75 4.18 3.98 1ohhG1 ILE 19 HB -0.01 0.01 0.13 -0.04 1.89 1.99 1ohhG1 ILE 19 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 1ohhG1 ILE 19 HG13 -0.01 0.13 -0.04 -0.04 1.21 1.26 1ohhG1 ILE 19 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1ohhG1 ILE 19 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1ohhG1 THR 20 H -0.01 0.73 0.07 -0.55 8.28 8.52 1ohhG1 THR 20 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1ohhG1 THR 20 HB -0.01 0.17 0.13 -0.04 4.32 4.58 1ohhG1 THR 20 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1ohhG1 LYS 21 H -0.01 0.36 -0.49 -0.55 8.42 7.72 1ohhG1 LYS 21 HA -0.01 0.03 0.48 -0.75 4.32 4.06 1ohhG1 LYS 21 HB2 -0.01 0.21 0.23 -0.04 1.87 2.26 1ohhG1 LYS 21 HB3 -0.01 0.08 0.14 -0.04 1.79 1.97 1ohhG1 LYS 21 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1ohhG1 LYS 21 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.47 1ohhG1 LYS 21 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1ohhG1 LYS 21 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1ohhG1 LYS 21 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ohhG1 LYS 21 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ohhG1 SER 22 H -0.01 0.42 -0.26 -0.55 8.46 8.06 1ohhG1 SER 22 HA -0.01 0.03 0.60 -0.75 4.49 4.36 1ohhG1 SER 22 HB2 -0.01 0.07 0.19 -0.04 3.95 4.17 1ohhG1 SER 22 HB3 -0.01 0.08 0.29 -0.04 3.93 4.25 1ohhG1 MET 23 H -0.01 0.72 0.08 -0.55 8.47 8.71 1ohhG1 MET 23 HA -0.01 -0.04 0.44 -0.75 4.52 4.16 1ohhG1 MET 23 HB2 -0.01 0.14 0.18 -0.04 2.15 2.41 1ohhG1 MET 23 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.98 1ohhG1 MET 23 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.57 1ohhG1 MET 23 HG3 -0.01 0.08 0.02 -0.04 2.56 2.61 1ohhG1 MET 23 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1ohhG1 LYS 24 H -0.01 0.52 -0.22 -0.55 8.42 8.15 1ohhG1 LYS 24 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1ohhG1 LYS 24 HB2 -0.01 0.09 0.01 -0.04 1.87 1.92 1ohhG1 LYS 24 HB3 -0.01 0.12 0.06 -0.04 1.79 1.93 1ohhG1 LYS 24 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 1ohhG1 LYS 24 HG3 -0.01 0.05 0.00 -0.04 1.46 1.47 1ohhG1 LYS 24 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1ohhG1 LYS 24 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1ohhG1 LYS 24 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ohhG1 LYS 24 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ohhG1 MET 25 H -0.01 0.35 -0.45 -0.55 8.47 7.82 1ohhG1 MET 25 HA -0.01 0.06 0.51 -0.75 4.52 4.33 1ohhG1 MET 25 HB2 -0.01 0.18 0.21 -0.04 2.15 2.49 1ohhG1 MET 25 HB3 -0.01 -0.06 0.00 -0.04 2.03 1.93 1ohhG1 MET 25 HG2 -0.01 -0.05 0.02 -0.04 2.63 2.56 1ohhG1 MET 25 HG3 -0.01 0.10 0.06 -0.04 2.56 2.67 1ohhG1 MET 25 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1ohhG1 VAL 26 H -0.01 0.42 0.03 -0.55 8.24 8.14 1ohhG1 VAL 26 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1ohhG1 VAL 26 HB -0.01 0.05 0.21 -0.04 2.12 2.34 1ohhG1 VAL 26 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1ohhG1 VAL 26 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 1ohhG1 ALA 27 H -0.01 0.49 -0.04 -0.55 8.40 8.30 1ohhG1 ALA 27 HA -0.01 -0.07 0.35 -0.75 4.34 3.87 1ohhG1 ALA 27 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1ohhG1 ALA 28 H -0.01 0.40 -0.38 -0.55 8.40 7.86 1ohhG1 ALA 28 HA -0.01 -0.05 0.36 -0.75 4.34 3.89 1ohhG1 ALA 28 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1ohhG1 ALA 29 H -0.01 0.57 -0.19 -0.55 8.40 8.23 1ohhG1 ALA 29 HA -0.00 -0.04 0.51 -0.75 4.34 4.05 1ohhG1 ALA 29 HB3 -0.00 -0.03 0.16 -0.04 1.41 1.49 1ohhG1 LYS 30 H -0.00 0.44 -0.02 -0.55 8.42 8.28 1ohhG1 LYS 30 HA -0.00 -0.03 0.19 -0.75 4.32 3.73 1ohhG1 LYS 30 HB2 -0.01 0.14 0.11 -0.04 1.87 2.07 1ohhG1 LYS 30 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 1ohhG1 LYS 30 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1ohhG1 LYS 30 HG3 -0.00 0.05 -0.05 -0.04 1.46 1.42 1ohhG1 LYS 30 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1ohhG1 LYS 30 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1ohhG1 LYS 30 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 1ohhG1 LYS 30 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1ohhG1 LEU 77 HA -0.10 -0.04 0.19 -0.75 4.35 3.65 1ohhG1 LEU 77 HB2 -0.04 -0.05 0.09 -0.04 1.64 1.60 1ohhG1 LEU 77 HB3 -0.03 0.01 0.06 -0.04 1.64 1.63 1ohhG1 LEU 77 HG -0.03 0.01 0.05 -0.04 1.64 1.63 1ohhG1 LEU 77 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.93 1ohhG1 LEU 77 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1ohhG1 CYS 78 H -0.24 0.14 0.00 -0.55 8.50 7.86 1ohhG1 CYS 78 HA -0.08 0.16 0.76 -0.75 4.58 4.66 1ohhG1 CYS 78 HB2 -0.20 -0.13 0.23 -0.04 2.97 2.83 1ohhG1 CYS 78 HB3 -0.08 0.30 0.25 -0.04 2.97 3.40 1ohhG1 GLY 79 H -0.06 0.23 -0.37 -0.55 8.43 7.68 1ohhG1 GLY 79 HA2 -0.03 0.08 0.25 -0.51 4.01 3.79 1ohhG1 GLY 79 HA3 -0.03 0.04 0.48 -0.51 4.01 3.99 1ohhG1 ALA 80 H -0.02 0.15 0.13 -0.55 8.40 8.12 1ohhG1 ALA 80 HA -0.00 0.18 0.61 -0.75 4.34 4.37 1ohhG1 ALA 80 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1ohhG1 ILE 81 H -0.02 0.20 -0.29 -0.55 8.25 7.59 1ohhG1 ILE 81 HA 0.03 0.03 0.32 -0.75 4.18 3.81 1ohhG1 ILE 81 HB 0.03 -0.16 0.12 -0.04 1.89 1.83 1ohhG1 ILE 81 HG12 -0.02 0.14 0.17 -0.04 1.49 1.73 1ohhG1 ILE 81 HG13 -0.01 0.01 0.05 -0.04 1.21 1.21 1ohhG1 ILE 81 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 1ohhG1 ILE 81 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1ohhG1 HIS 82 H 0.13 0.11 -0.16 -0.55 8.41 7.94 1ohhG1 HIS 82 HA -0.00 0.03 0.11 -0.75 4.63 4.01 1ohhG1 HIS 82 HB2 -0.00 0.04 -0.05 -0.04 3.26 3.20 1ohhG1 HIS 82 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 1ohhG1 HIS 82 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1ohhG1 HIS 82 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1ohhG1 TYR 215 HA 0.00 0.03 0.23 -0.75 4.56 4.07 1ohhG1 TYR 215 HB2 0.00 0.06 0.08 -0.04 3.06 3.16 1ohhG1 TYR 215 HB3 0.00 -0.06 0.09 -0.04 2.98 2.97 1ohhG1 TYR 215 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 1ohhG1 TYR 215 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 1ohhG1 SER 216 H 0.12 0.24 0.14 -0.55 8.46 8.41 1ohhG1 SER 216 HA -0.06 0.08 0.44 -0.75 4.49 4.20 1ohhG1 SER 216 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 1ohhG1 SER 216 HB3 0.06 0.05 0.19 -0.04 3.93 4.19 1ohhG1 LEU 217 H -0.00 0.19 -0.02 -0.55 8.37 7.99 1ohhG1 LEU 217 HA -0.02 0.07 0.41 -0.75 4.35 4.05 1ohhG1 LEU 217 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 1ohhG1 LEU 217 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 1ohhG1 LEU 217 HG -0.01 0.02 -0.03 -0.04 1.64 1.59 1ohhG1 LEU 217 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ohhG1 LEU 217 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 1ohhG1 LYS 218 H -0.07 0.20 -0.60 -0.55 8.42 7.40 1ohhG1 LYS 218 HA -0.04 0.10 0.60 -0.75 4.32 4.23 1ohhG1 LYS 218 HB2 -0.09 0.10 0.15 -0.04 1.87 1.98 1ohhG1 LYS 218 HB3 -0.08 0.01 0.01 -0.04 1.79 1.68 1ohhG1 LYS 218 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.32 1ohhG1 LYS 218 HG3 0.01 0.03 0.02 -0.04 1.46 1.49 1ohhG1 LYS 218 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1ohhG1 LYS 218 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.69 1ohhG1 LYS 218 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1ohhG1 LYS 218 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1ohhG1 GLU 219 H -0.24 0.65 0.10 -0.55 8.60 8.57 1ohhG1 GLU 219 HA -0.15 0.03 0.51 -0.75 4.29 3.93 1ohhG1 GLU 219 HB2 -0.21 0.09 0.18 -0.04 2.09 2.11 1ohhG1 GLU 219 HB3 -0.17 -0.04 0.07 -0.04 1.99 1.81 1ohhG1 GLU 219 HG2 -0.85 0.24 0.09 -0.04 2.34 1.77 1ohhG1 GLU 219 HG3 -0.68 -0.04 -0.00 -0.04 2.34 1.57 1ohhG1 SER 220 H -0.08 0.59 0.01 -0.55 8.46 8.44 1ohhG1 SER 220 HA -0.02 0.02 0.47 -0.75 4.49 4.20 1ohhG1 SER 220 HB2 -0.02 0.03 0.46 -0.04 3.95 4.38 1ohhG1 SER 220 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 1ohhG1 THR 221 H -0.03 0.44 -0.21 -0.55 8.28 7.93 1ohhG1 THR 221 HA -0.00 0.02 0.47 -0.75 4.39 4.12 1ohhG1 THR 221 HB -0.01 0.01 -0.00 -0.04 4.32 4.28 1ohhG1 THR 221 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.24 1ohhG1 THR 222 H -0.04 0.40 -0.16 -0.55 8.28 7.94 1ohhG1 THR 222 HA -0.02 0.08 0.45 -0.75 4.39 4.15 1ohhG1 THR 222 HB -0.04 0.03 0.21 -0.04 4.32 4.47 1ohhG1 THR 222 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 1ohhG1 SER 223 H -0.03 0.54 -0.03 -0.55 8.46 8.39 1ohhG1 SER 223 HA -0.02 -0.02 0.39 -0.75 4.49 4.09 1ohhG1 SER 223 HB2 -0.02 0.10 0.17 -0.04 3.95 4.17 1ohhG1 SER 223 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.86 1ohhG1 GLU 224 H -0.01 0.64 -0.15 -0.55 8.60 8.53 1ohhG1 GLU 224 HA -0.02 -0.01 0.49 -0.75 4.29 4.01 1ohhG1 GLU 224 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1ohhG1 GLU 224 HB3 0.00 0.06 0.22 -0.04 1.99 2.23 1ohhG1 GLU 224 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.11 1ohhG1 GLU 224 HG3 -0.04 -0.08 0.08 -0.04 2.34 2.26 1ohhG1 GLN 225 H -0.01 0.67 -0.07 -0.55 8.47 8.50 1ohhG1 GLN 225 HA -0.02 0.00 0.43 -0.75 4.36 4.02 1ohhG1 GLN 225 HB2 -0.01 0.13 0.14 -0.04 2.15 2.37 1ohhG1 GLN 225 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1ohhG1 GLN 225 HG2 -0.01 0.16 0.16 -0.04 2.40 2.67 1ohhG1 GLN 225 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.41 1ohhG1 GLN 225 HE21 -0.01 -0.02 0.28 -0.04 6.97 7.18 1ohhG1 GLN 225 HE22 -0.00 -0.01 0.08 -0.04 7.69 7.72 1ohhG1 SER 226 H -0.02 0.46 -0.26 -0.55 8.46 8.10 1ohhG1 SER 226 HA -0.01 0.03 0.42 -0.75 4.49 4.18 1ohhG1 SER 226 HB2 -0.01 0.14 0.24 -0.04 3.95 4.28 1ohhG1 SER 226 HB3 -0.01 -0.08 0.03 -0.04 3.93 3.82 1ohhG1 ALA 227 H -0.02 0.63 -0.01 -0.55 8.40 8.46 1ohhG1 ALA 227 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1ohhG1 ALA 227 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1ohhG1 ARG 228 H -0.03 0.49 -0.30 -0.55 8.46 8.07 1ohhG1 ARG 228 HA -0.04 0.02 0.45 -0.75 4.34 4.03 1ohhG1 ARG 228 HB2 -0.04 0.01 0.03 -0.04 1.90 1.86 1ohhG1 ARG 228 HB3 -0.03 0.06 -0.03 -0.04 1.80 1.77 1ohhG1 ARG 228 HG2 -0.02 -0.02 -0.28 -0.04 1.67 1.30 1ohhG1 ARG 228 HG3 -0.03 0.08 0.04 -0.04 1.67 1.72 1ohhG1 ARG 228 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.12 1ohhG1 ARG 228 HD3 -0.02 -0.04 0.09 -0.04 3.22 3.22 1ohhG1 MET 229 H -0.02 0.70 -0.17 -0.55 8.47 8.44 1ohhG1 MET 229 HA -0.01 0.02 0.39 -0.75 4.52 4.17 1ohhG1 MET 229 HB2 -0.01 0.10 0.11 -0.04 2.15 2.30 1ohhG1 MET 229 HB3 -0.01 0.09 0.21 -0.04 2.03 2.27 1ohhG1 MET 229 HG2 -0.01 -0.07 -0.23 -0.04 2.63 2.28 1ohhG1 MET 229 HG3 -0.01 0.02 0.02 -0.04 2.56 2.55 1ohhG1 MET 229 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1ohhG1 THR 230 H -0.01 0.57 -0.10 -0.55 8.28 8.18 1ohhG1 THR 230 HA -0.01 -0.03 0.38 -0.75 4.39 3.98 1ohhG1 THR 230 HB -0.01 0.03 0.17 -0.04 4.32 4.47 1ohhG1 THR 230 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.14 1ohhG1 ALA 231 H -0.02 1.04 0.06 -0.55 8.40 8.94 1ohhG1 ALA 231 HA -0.02 -0.09 0.39 -0.75 4.34 3.87 1ohhG1 ALA 231 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.48 1ohhG1 MET 232 H -0.02 0.77 0.03 -0.55 8.47 8.70 1ohhG1 MET 232 HA -0.01 -0.07 0.46 -0.75 4.52 4.14 1ohhG1 MET 232 HB2 -0.01 0.13 0.09 -0.04 2.15 2.32 1ohhG1 MET 232 HB3 -0.01 0.04 0.12 -0.04 2.03 2.14 1ohhG1 MET 232 HG2 -0.02 0.17 0.08 -0.04 2.63 2.82 1ohhG1 MET 232 HG3 -0.02 -0.07 -0.09 -0.04 2.56 2.34 1ohhG1 MET 232 HE3 -0.01 -0.00 0.08 -0.04 2.10 2.13 1ohhG1 ASP 233 H -0.01 0.58 -0.34 -0.55 8.40 8.08 1ohhG1 ASP 233 HA -0.01 -0.03 0.49 -0.75 4.63 4.33 1ohhG1 ASP 233 HB2 -0.01 0.20 0.17 -0.04 2.71 3.02 1ohhG1 ASP 233 HB3 -0.01 0.09 0.36 -0.04 2.70 3.10 1ohhG1 ASN 234 H -0.01 0.73 0.14 -0.55 8.53 8.84 1ohhG1 ASN 234 HA -0.01 -0.04 0.37 -0.75 4.76 4.32 1ohhG1 ASN 234 HB2 -0.01 0.12 0.14 -0.04 2.88 3.08 1ohhG1 ASN 234 HB3 -0.01 -0.08 0.06 -0.04 2.79 2.72 1ohhG1 ASN 234 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 1ohhG1 ASN 234 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.66 1ohhG1 ALA 235 H -0.01 0.63 -0.18 -0.55 8.40 8.30 1ohhG1 ALA 235 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 1ohhG1 ALA 235 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1ohhG1 SER 236 H -0.01 0.67 -0.13 -0.55 8.46 8.45 1ohhG1 SER 236 HA -0.01 0.02 0.52 -0.75 4.49 4.27 1ohhG1 SER 236 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1ohhG1 SER 236 HB3 -0.01 0.09 0.09 -0.04 3.93 4.07 1ohhG1 LYS 237 H -0.01 0.57 -0.03 -0.55 8.42 8.40 1ohhG1 LYS 237 HA -0.00 -0.00 0.43 -0.75 4.32 3.99 1ohhG1 LYS 237 HB2 -0.00 0.14 0.16 -0.04 1.87 2.12 1ohhG1 LYS 237 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 1ohhG1 LYS 237 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1ohhG1 LYS 237 HG3 -0.01 0.15 0.03 -0.04 1.46 1.59 1ohhG1 LYS 237 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 1ohhG1 LYS 237 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1ohhG1 LYS 237 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1ohhG1 LYS 237 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 1ohhG1 ASN 238 H -0.01 0.68 -0.15 -0.55 8.53 8.50 1ohhG1 ASN 238 HA -0.00 -0.02 0.44 -0.75 4.76 4.43 1ohhG1 ASN 238 HB2 -0.01 0.11 0.18 -0.04 2.88 3.12 1ohhG1 ASN 238 HB3 -0.00 -0.08 0.01 -0.04 2.79 2.68 1ohhG1 ASN 238 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1ohhG1 ASN 238 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1ohhG1 ALA 239 H -0.01 0.64 -0.17 -0.55 8.40 8.32 1ohhG1 ALA 239 HA -0.01 -0.04 0.46 -0.75 4.34 4.00 1ohhG1 ALA 239 HB3 -0.01 0.05 0.17 -0.04 1.41 1.58 1ohhG1 SER 240 H -0.01 0.75 -0.04 -0.55 8.46 8.63 1ohhG1 SER 240 HA -0.01 0.00 0.39 -0.75 4.49 4.12 1ohhG1 SER 240 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1ohhG1 SER 240 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 1ohhG1 GLU 241 H -0.00 0.63 -0.09 -0.55 8.60 8.59 1ohhG1 GLU 241 HA -0.00 -0.01 0.48 -0.75 4.29 4.01 1ohhG1 GLU 241 HB2 -0.00 0.14 0.24 -0.04 2.09 2.43 1ohhG1 GLU 241 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 1ohhG1 GLU 241 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 1ohhG1 GLU 241 HG3 -0.00 0.17 0.11 -0.04 2.34 2.58 1ohhG1 MET 242 H -0.00 0.66 -0.05 -0.55 8.47 8.52 1ohhG1 MET 242 HA 0.00 -0.08 0.34 -0.75 4.52 4.04 1ohhG1 MET 242 HB2 -0.00 0.14 0.19 -0.04 2.15 2.45 1ohhG1 MET 242 HB3 -0.00 0.22 0.18 -0.04 2.03 2.39 1ohhG1 MET 242 HG2 0.00 -0.02 -0.05 -0.04 2.63 2.52 1ohhG1 MET 242 HG3 0.00 -0.09 0.08 -0.04 2.56 2.51 1ohhG1 MET 242 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1ohhG1 ILE 243 H -0.00 0.52 -0.35 -0.55 8.25 7.86 1ohhG1 ILE 243 HA -0.01 -0.05 0.42 -0.75 4.18 3.78 1ohhG1 ILE 243 HB -0.01 0.14 0.17 -0.04 1.89 2.15 1ohhG1 ILE 243 HG12 -0.02 -0.08 -0.08 -0.04 1.49 1.27 1ohhG1 ILE 243 HG13 -0.01 0.32 0.01 -0.04 1.21 1.49 1ohhG1 ILE 243 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1ohhG1 ILE 243 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1ohhG1 ASP 244 H -0.00 0.64 0.01 -0.55 8.40 8.50 1ohhG1 ASP 244 HA 0.01 -0.02 0.47 -0.75 4.63 4.33 1ohhG1 ASP 244 HB2 0.00 0.10 0.25 -0.04 2.71 3.02 1ohhG1 ASP 244 HB3 0.01 -0.09 0.09 -0.04 2.70 2.66 1ohhG1 LYS 245 H 0.01 0.52 -0.09 -0.55 8.42 8.31 1ohhG1 LYS 245 HA 0.02 0.05 0.56 -0.75 4.32 4.19 1ohhG1 LYS 245 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1ohhG1 LYS 245 HB3 0.01 0.13 0.14 -0.04 1.79 2.02 1ohhG1 LYS 245 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.20 1ohhG1 LYS 245 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1ohhG1 LYS 245 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1ohhG1 LYS 245 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1ohhG1 LYS 245 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ohhG1 LYS 245 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ohhG1 LEU 246 H 0.02 0.62 0.03 -0.55 8.37 8.49 1ohhG1 LEU 246 HA 0.05 -0.02 0.45 -0.75 4.35 4.07 1ohhG1 LEU 246 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 1ohhG1 LEU 246 HB3 0.04 -0.04 0.04 -0.04 1.64 1.63 1ohhG1 LEU 246 HG 0.02 0.07 0.09 -0.04 1.64 1.77 1ohhG1 LEU 246 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1ohhG1 LEU 246 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1ohhG1 THR 247 H 0.03 0.52 -0.36 -0.55 8.28 7.92 1ohhG1 THR 247 HA 0.10 0.01 0.57 -0.75 4.39 4.32 1ohhG1 THR 247 HB 0.02 0.20 0.20 -0.04 4.32 4.69 1ohhG1 THR 247 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.13 1ohhG1 LEU 248 H 0.05 0.42 -0.19 -0.55 8.37 8.10 1ohhG1 LEU 248 HA 0.05 0.03 0.55 -0.75 4.35 4.22 1ohhG1 LEU 248 HB2 0.03 0.19 0.27 -0.04 1.64 2.09 1ohhG1 LEU 248 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 1ohhG1 LEU 248 HG 0.02 0.23 0.14 -0.04 1.64 1.99 1ohhG1 LEU 248 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1ohhG1 LEU 248 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1ohhG1 THR 249 H 0.06 0.46 -0.09 -0.55 8.28 8.15 1ohhG1 THR 249 HA 0.02 0.07 0.57 -0.75 4.39 4.29 1ohhG1 THR 249 HB 0.04 0.06 0.12 -0.04 4.32 4.50 1ohhG1 THR 249 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1ohhG1 PHE 250 H 0.18 0.24 -0.58 -0.55 8.34 7.63 1ohhG1 PHE 250 HA -0.00 -0.01 0.49 -0.75 4.62 4.35 1ohhG1 PHE 250 HB2 -0.00 0.14 0.17 -0.04 3.15 3.42 1ohhG1 PHE 250 HB3 -0.00 0.14 0.30 -0.04 3.06 3.45 1ohhG1 PHE 250 HD2 -0.00 0.03 -0.06 -0.04 7.28 7.21 1ohhG1 PHE 250 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1ohhG1 PHE 250 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1ohhG1 ASN 251 H 0.16 0.68 0.01 -0.55 8.53 8.83 1ohhG1 ASN 251 HA -0.17 -0.02 0.44 -0.75 4.76 4.27 1ohhG1 ASN 251 HB2 0.06 0.13 0.19 -0.04 2.88 3.21 1ohhG1 ASN 251 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1ohhG1 ASN 251 HD21 0.13 -0.04 0.03 -0.04 7.03 7.11 1ohhG1 ASN 251 HD22 0.10 0.06 0.03 -0.04 7.74 7.89 1ohhG1 ARG 252 H -0.03 0.45 -0.21 -0.55 8.46 8.12 1ohhG1 ARG 252 HA -0.04 0.05 0.44 -0.75 4.34 4.04 1ohhG1 ARG 252 HB2 -0.03 0.05 0.04 -0.04 1.90 1.92 1ohhG1 ARG 252 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 1ohhG1 ARG 252 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1ohhG1 ARG 252 HG3 -0.00 0.25 0.17 -0.04 1.67 2.04 1ohhG1 ARG 252 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1ohhG1 ARG 252 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1ohhG1 THR 253 H -0.13 0.33 -0.47 -0.55 8.28 7.47 1ohhG1 THR 253 HA -0.08 0.07 0.51 -0.75 4.39 4.13 1ohhG1 THR 253 HB -0.21 0.12 0.19 -0.04 4.32 4.37 1ohhG1 THR 253 HG23 -0.08 -0.05 -0.06 -0.04 1.22 0.99 1ohhG1 ARG 254 H -0.40 0.70 0.08 -0.55 8.46 8.29 1ohhG1 ARG 254 HA -0.21 -0.04 0.45 -0.75 4.34 3.79 1ohhG1 ARG 254 HB2 -0.78 0.08 0.12 -0.04 1.90 1.28 1ohhG1 ARG 254 HB3 -0.25 0.08 0.09 -0.04 1.80 1.69 1ohhG1 ARG 254 HG2 -0.10 -0.05 0.04 -0.04 1.67 1.51 1ohhG1 ARG 254 HG3 -0.17 -0.03 0.04 -0.04 1.67 1.47 1ohhG1 ARG 254 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.19 1ohhG1 ARG 254 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 1ohhG1 GLN 255 H -0.13 0.62 -0.23 -0.55 8.47 8.18 1ohhG1 GLN 255 HA -0.05 -0.02 0.37 -0.75 4.36 3.91 1ohhG1 GLN 255 HB2 -0.06 0.31 0.26 -0.04 2.15 2.62 1ohhG1 GLN 255 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.95 1ohhG1 GLN 255 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 1ohhG1 GLN 255 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.35 1ohhG1 GLN 255 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1ohhG1 GLN 255 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1ohhG1 ALA 256 H -0.07 0.36 -0.40 -0.55 8.40 7.75 1ohhG1 ALA 256 HA -0.03 0.01 0.46 -0.75 4.34 4.02 1ohhG1 ALA 256 HB3 -0.04 0.02 0.15 -0.04 1.41 1.50 1ohhG1 VAL 257 H -0.07 0.60 -0.03 -0.55 8.24 8.19 1ohhG1 VAL 257 HA -0.03 -0.01 0.42 -0.75 4.13 3.76 1ohhG1 VAL 257 HB -0.06 0.10 0.20 -0.04 2.12 2.32 1ohhG1 VAL 257 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.87 1ohhG1 VAL 257 HG23 -0.06 0.08 0.08 -0.04 0.95 1.01 1ohhG1 ILE 258 H -0.04 0.53 -0.10 -0.55 8.25 8.09 1ohhG1 ILE 258 HA -0.02 -0.03 0.44 -0.75 4.18 3.82 1ohhG1 ILE 258 HB -0.03 0.18 0.16 -0.04 1.89 2.16 1ohhG1 ILE 258 HG12 -0.02 -0.07 0.06 -0.04 1.49 1.42 1ohhG1 ILE 258 HG13 -0.04 0.19 0.15 -0.04 1.21 1.47 1ohhG1 ILE 258 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1ohhG1 ILE 258 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1ohhG1 THR 259 H -0.02 0.46 -0.11 -0.55 8.28 8.06 1ohhG1 THR 259 HA -0.01 0.01 0.44 -0.75 4.39 4.07 1ohhG1 THR 259 HB -0.02 0.10 0.11 -0.04 4.32 4.47 1ohhG1 THR 259 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1ohhG1 LYS 260 H -0.02 0.51 -0.19 -0.55 8.42 8.17 1ohhG1 LYS 260 HA -0.01 0.05 0.50 -0.75 4.32 4.10 1ohhG1 LYS 260 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1ohhG1 LYS 260 HB3 -0.02 0.07 0.20 -0.04 1.79 1.99 1ohhG1 LYS 260 HG2 -0.01 -0.04 -0.41 -0.04 1.46 0.96 1ohhG1 LYS 260 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 1ohhG1 LYS 260 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ohhG1 LYS 260 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1ohhG1 LYS 260 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.93 1ohhG1 LYS 260 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1ohhG1 GLU 261 H -0.01 0.69 0.11 -0.55 8.60 8.85 1ohhG1 GLU 261 HA -0.01 0.00 0.50 -0.75 4.29 4.03 1ohhG1 GLU 261 HB2 -0.01 0.03 0.18 -0.04 2.09 2.24 1ohhG1 GLU 261 HB3 -0.01 0.07 0.23 -0.04 1.99 2.23 1ohhG1 GLU 261 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 1ohhG1 GLU 261 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1ohhG1 LEU 262 H -0.01 0.58 -0.05 -0.55 8.37 8.35 1ohhG1 LEU 262 HA -0.01 -0.03 0.34 -0.75 4.35 3.90 1ohhG1 LEU 262 HB2 -0.01 0.06 0.15 -0.04 1.64 1.81 1ohhG1 LEU 262 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 1ohhG1 LEU 262 HG -0.01 0.01 -0.09 -0.04 1.64 1.52 1ohhG1 LEU 262 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1ohhG1 LEU 262 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1ohhG1 ILE 263 H -0.01 0.42 -0.39 -0.55 8.25 7.72 1ohhG1 ILE 263 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 1ohhG1 ILE 263 HB -0.01 0.13 0.25 -0.04 1.89 2.22 1ohhG1 ILE 263 HG12 -0.01 -0.09 0.07 -0.04 1.49 1.42 1ohhG1 ILE 263 HG13 -0.01 0.20 0.17 -0.04 1.21 1.53 1ohhG1 ILE 263 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1ohhG1 ILE 263 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.75 1ohhG1 GLU 264 H -0.01 0.55 -0.12 -0.55 8.60 8.48 1ohhG1 GLU 264 HA -0.00 -0.00 0.51 -0.75 4.29 4.04 1ohhG1 GLU 264 HB2 -0.01 0.21 0.32 -0.04 2.09 2.58 1ohhG1 GLU 264 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1ohhG1 GLU 264 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 1ohhG1 GLU 264 HG3 -0.01 0.09 0.09 -0.04 2.34 2.48 1ohhG1 ILE 265 H -0.00 0.62 0.08 -0.55 8.25 8.40 1ohhG1 ILE 265 HA -0.00 -0.05 0.34 -0.75 4.18 3.72 1ohhG1 ILE 265 HB -0.00 0.14 0.12 -0.04 1.89 2.10 1ohhG1 ILE 265 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.43 1ohhG1 ILE 265 HG13 -0.00 0.19 0.07 -0.04 1.21 1.43 1ohhG1 ILE 265 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1ohhG1 ILE 265 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.69 1ohhG1 ILE 266 H -0.00 0.47 -0.55 -0.55 8.25 7.62 1ohhG1 ILE 266 HA -0.00 0.01 0.51 -0.75 4.18 3.95 1ohhG1 ILE 266 HB -0.00 0.12 0.15 -0.04 1.89 2.11 1ohhG1 ILE 266 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.36 1ohhG1 ILE 266 HG13 -0.00 0.17 0.03 -0.04 1.21 1.37 1ohhG1 ILE 266 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1ohhG1 ILE 266 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 1ohhG1 SER 267 H -0.00 0.57 0.10 -0.55 8.46 8.58 1ohhG1 SER 267 HA -0.00 0.01 0.43 -0.75 4.49 4.18 1ohhG1 SER 267 HB2 -0.00 0.14 0.30 -0.04 3.95 4.34 1ohhG1 SER 267 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 1ohhG1 GLY 268 H -0.00 0.52 -0.09 -0.55 8.43 8.32 1ohhG1 GLY 268 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 1ohhG1 GLY 268 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 1ohhG1 ALA 269 H -0.00 0.43 -0.09 -0.55 8.40 8.19 1ohhG1 ALA 269 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1ohhG1 ALA 269 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 1ohhG1 ALA 270 H -0.00 0.32 -0.76 -0.55 8.40 7.42 1ohhG1 ALA 270 HA -0.00 0.09 0.78 -0.75 4.34 4.45 1ohhG1 ALA 270 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1ohhG1 ALA 271 H -0.00 0.64 0.09 -0.55 8.40 8.58 1ohhG1 ALA 271 HA -0.00 0.00 0.51 -0.75 4.34 4.10 1ohhG1 ALA 271 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 1ohhG1 LEU 272 H -0.00 0.23 -0.70 -0.55 8.37 7.35 1ohhG1 LEU 272 HA -0.00 0.12 0.53 -0.75 4.35 4.24 1ohhG1 LEU 272 HB2 -0.00 0.10 0.03 -0.04 1.64 1.73 1ohhG1 LEU 272 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1ohhG1 LEU 272 HG -0.00 0.14 -0.12 -0.04 1.64 1.61 1ohhG1 LEU 272 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1ohhG1 LEU 272 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73