============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 37 0.840 9.909 -0.900 -0.619 -99.200 -91.000 PHE 71 1.000 -5.227 0.638 -1.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghcA9 MET 1 HA -0.00 -0.15 0.18 -0.75 4.52 3.80 1ghcA9 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 1ghcA9 MET 1 HB3 -0.00 0.02 -0.04 -0.04 2.03 1.97 1ghcA9 MET 1 HG2 -0.00 -0.01 -0.03 -0.04 2.63 2.54 1ghcA9 MET 1 HG3 -0.00 -0.05 0.05 -0.04 2.56 2.52 1ghcA9 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1ghcA9 ALA 2 H -0.00 0.00 0.04 -0.55 8.40 7.89 1ghcA9 ALA 2 HA -0.00 -0.13 0.44 -0.75 4.34 3.89 1ghcA9 ALA 2 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.29 1ghcA9 GLY 3 H 0.00 0.07 0.12 -0.55 8.43 8.07 1ghcA9 GLY 3 HA2 0.01 0.20 0.44 -0.51 4.01 4.15 1ghcA9 GLY 3 HA3 0.01 -0.11 0.34 -0.51 4.01 3.74 1ghcA9 PRO 4 HA -0.00 0.24 0.53 -0.51 4.44 4.70 1ghcA9 PRO 4 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1ghcA9 PRO 4 HB3 0.00 0.09 0.08 -0.04 2.02 2.16 1ghcA9 PRO 4 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1ghcA9 PRO 4 HG3 0.01 0.09 0.06 -0.04 2.03 2.14 1ghcA9 PRO 4 HD2 0.02 -0.02 0.20 -0.04 3.68 3.83 1ghcA9 PRO 4 HD3 0.01 0.23 0.17 -0.04 3.65 4.02 1ghcA9 SER 5 H 0.01 0.02 -0.47 -0.55 8.46 7.47 1ghcA9 SER 5 HA -0.05 0.24 0.64 -0.75 4.49 4.56 1ghcA9 SER 5 HB2 0.00 -0.12 0.07 -0.04 3.95 3.86 1ghcA9 SER 5 HB3 -0.07 0.12 0.01 -0.04 3.93 3.96 1ghcA9 VAL 6 H 0.07 0.21 0.09 -0.55 8.24 8.05 1ghcA9 VAL 6 HA 0.02 -0.10 0.47 -0.75 4.13 3.77 1ghcA9 VAL 6 HB 0.10 0.02 0.27 -0.04 2.12 2.47 1ghcA9 VAL 6 HG13 0.05 -0.02 0.04 -0.04 0.97 1.00 1ghcA9 VAL 6 HG23 0.30 -0.03 0.19 -0.04 0.95 1.37 1ghcA9 THR 7 H -0.03 -0.20 0.37 -0.55 8.28 7.86 1ghcA9 THR 7 HA -0.01 0.02 0.45 -0.75 4.39 4.09 1ghcA9 THR 7 HB -0.01 0.08 0.05 -0.04 4.32 4.40 1ghcA9 THR 7 HG23 -0.00 -0.09 0.17 -0.04 1.22 1.26 1ghcA9 GLU 8 H -0.03 0.43 -0.04 -0.55 8.60 8.41 1ghcA9 GLU 8 HA -0.03 0.12 0.48 -0.75 4.29 4.11 1ghcA9 GLU 8 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.06 1ghcA9 GLU 8 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 1ghcA9 GLU 8 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1ghcA9 GLU 8 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.33 1ghcA9 LEU 9 H -0.08 -0.01 -0.22 -0.55 8.37 7.51 1ghcA9 LEU 9 HA -0.14 0.29 0.66 -0.75 4.35 4.40 1ghcA9 LEU 9 HB2 -0.24 -0.27 -0.04 -0.04 1.64 1.05 1ghcA9 LEU 9 HB3 -0.48 0.10 -0.10 -0.04 1.64 1.11 1ghcA9 LEU 9 HG -0.29 -0.28 -0.52 -0.04 1.64 0.52 1ghcA9 LEU 9 HD13 -0.63 0.03 -0.08 -0.04 0.93 0.22 1ghcA9 LEU 9 HD23 -0.13 0.11 -0.23 -0.04 0.89 0.60 1ghcA9 ILE 10 H -0.06 -0.11 0.03 -0.55 8.25 7.56 1ghcA9 ILE 10 HA -0.01 0.07 0.36 -0.75 4.18 3.85 1ghcA9 ILE 10 HB -0.02 0.06 0.20 -0.04 1.89 2.10 1ghcA9 ILE 10 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.40 1ghcA9 ILE 10 HG13 0.02 -0.02 -0.38 -0.04 1.21 0.79 1ghcA9 ILE 10 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1ghcA9 ILE 10 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1ghcA9 THR 11 H -0.02 0.28 -0.01 -0.55 8.28 7.98 1ghcA9 THR 11 HA -0.01 -0.01 0.28 -0.75 4.39 3.89 1ghcA9 THR 11 HB -0.02 0.07 0.02 -0.04 4.32 4.34 1ghcA9 THR 11 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.17 1ghcA9 LYS 12 H -0.03 0.02 -1.29 -0.55 8.42 6.57 1ghcA9 LYS 12 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1ghcA9 LYS 12 HB2 -0.05 0.21 0.17 -0.04 1.87 2.16 1ghcA9 LYS 12 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1ghcA9 LYS 12 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 1ghcA9 LYS 12 HG3 -0.04 0.17 0.16 -0.04 1.46 1.70 1ghcA9 LYS 12 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 1ghcA9 LYS 12 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 1ghcA9 LYS 12 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1ghcA9 LYS 12 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1ghcA9 ALA 13 H -0.01 0.37 0.05 -0.55 8.40 8.26 1ghcA9 ALA 13 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1ghcA9 ALA 13 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 1ghcA9 VAL 14 H 0.01 0.28 -1.08 -0.55 8.24 6.90 1ghcA9 VAL 14 HA 0.06 -0.14 0.16 -0.75 4.13 3.46 1ghcA9 VAL 14 HB 0.01 -0.10 0.12 -0.04 2.12 2.11 1ghcA9 VAL 14 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1ghcA9 VAL 14 HG23 0.03 -0.03 -0.11 -0.04 0.95 0.79 1ghcA9 SER 15 H 0.02 0.21 -0.39 -0.55 8.46 7.74 1ghcA9 SER 15 HA 0.02 0.25 0.85 -0.75 4.49 4.85 1ghcA9 SER 15 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 1ghcA9 SER 15 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 1ghcA9 ALA 16 H 0.01 0.21 0.06 -0.55 8.40 8.14 1ghcA9 ALA 16 HA 0.01 0.03 0.35 -0.75 4.34 3.97 1ghcA9 ALA 16 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1ghcA9 SER 17 H 0.02 0.32 -0.81 -0.55 8.46 7.44 1ghcA9 SER 17 HA 0.01 0.18 0.80 -0.75 4.49 4.74 1ghcA9 SER 17 HB2 0.03 -0.03 -0.09 -0.04 3.95 3.82 1ghcA9 SER 17 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 1ghcA9 LYS 18 H 0.01 0.41 -0.24 -0.55 8.42 8.04 1ghcA9 LYS 18 HA 0.01 0.08 0.53 -0.75 4.32 4.18 1ghcA9 LYS 18 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 1ghcA9 LYS 18 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 1ghcA9 LYS 18 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 1ghcA9 LYS 18 HG3 -0.00 -0.05 0.13 -0.04 1.46 1.49 1ghcA9 LYS 18 HD2 0.01 0.14 0.08 -0.04 1.69 1.87 1ghcA9 LYS 18 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1ghcA9 LYS 18 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1ghcA9 LYS 18 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1ghcA9 GLU 19 H -0.03 0.32 0.17 -0.55 8.60 8.51 1ghcA9 GLU 19 HA -0.03 0.10 0.32 -0.75 4.29 3.93 1ghcA9 GLU 19 HB2 -0.10 0.04 0.13 -0.04 2.09 2.12 1ghcA9 GLU 19 HB3 -0.08 -0.27 0.15 -0.04 1.99 1.75 1ghcA9 GLU 19 HG2 -0.03 0.08 0.04 -0.04 2.34 2.38 1ghcA9 GLU 19 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.31 1ghcA9 ARG 20 H -0.04 0.09 0.13 -0.55 8.46 8.09 1ghcA9 ARG 20 HA -0.03 0.22 0.52 -0.75 4.34 4.30 1ghcA9 ARG 20 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.91 1ghcA9 ARG 20 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 1ghcA9 ARG 20 HG2 -0.02 0.08 0.06 -0.04 1.67 1.75 1ghcA9 ARG 20 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1ghcA9 ARG 20 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 1ghcA9 ARG 20 HD3 -0.02 -0.02 0.08 -0.04 3.22 3.22 1ghcA9 LYS 21 H -0.09 -0.17 -0.67 -0.55 8.42 6.94 1ghcA9 LYS 21 HA -0.07 0.12 0.23 -0.75 4.32 3.84 1ghcA9 LYS 21 HB2 -0.07 0.03 0.03 -0.04 1.87 1.82 1ghcA9 LYS 21 HB3 -0.05 0.28 0.06 -0.04 1.79 2.04 1ghcA9 LYS 21 HG2 -0.08 -0.38 -0.15 -0.04 1.46 0.81 1ghcA9 LYS 21 HG3 -0.10 0.28 -0.10 -0.04 1.46 1.51 1ghcA9 LYS 21 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1ghcA9 LYS 21 HD3 -0.04 0.10 -0.13 -0.04 1.68 1.57 1ghcA9 LYS 21 HE2 -0.04 -0.07 -0.11 -0.04 2.99 2.73 1ghcA9 LYS 21 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1ghcA9 GLY 22 H -0.15 -0.03 0.05 -0.55 8.43 7.75 1ghcA9 GLY 22 HA2 -0.32 -0.03 0.34 -0.51 4.01 3.49 1ghcA9 GLY 22 HA3 -0.74 0.09 0.75 -0.51 4.01 3.59 1ghcA9 LEU 23 H -0.55 -0.06 0.12 -0.55 8.37 7.34 1ghcA9 LEU 23 HA -0.10 0.42 0.59 -0.75 4.35 4.51 1ghcA9 LEU 23 HB2 0.01 -0.09 0.00 -0.04 1.64 1.52 1ghcA9 LEU 23 HB3 -0.05 0.21 -0.09 -0.04 1.64 1.68 1ghcA9 LEU 23 HG -0.01 -0.37 -0.22 -0.04 1.64 0.99 1ghcA9 LEU 23 HD13 0.01 0.03 -0.28 -0.04 0.93 0.65 1ghcA9 LEU 23 HD23 -0.11 0.06 -0.29 -0.04 0.89 0.51 1ghcA9 SER 24 H 0.04 0.31 0.01 -0.55 8.46 8.28 1ghcA9 SER 24 HA 0.20 -0.01 0.57 -0.75 4.49 4.50 1ghcA9 SER 24 HB2 0.07 -0.20 0.15 -0.04 3.95 3.92 1ghcA9 SER 24 HB3 0.05 0.11 0.18 -0.04 3.93 4.24 1ghcA9 LEU 25 H 0.53 0.35 0.12 -0.55 8.37 8.82 1ghcA9 LEU 25 HA 0.14 -0.12 0.34 -0.75 4.35 3.96 1ghcA9 LEU 25 HB2 0.05 0.29 0.17 -0.04 1.64 2.11 1ghcA9 LEU 25 HB3 0.01 -0.05 0.13 -0.04 1.64 1.69 1ghcA9 LEU 25 HG -0.02 0.07 -0.05 -0.04 1.64 1.59 1ghcA9 LEU 25 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.82 1ghcA9 LEU 25 HD23 0.06 0.10 -0.30 -0.04 0.89 0.70 1ghcA9 ALA 26 H 0.24 -0.14 -0.12 -0.55 8.40 7.84 1ghcA9 ALA 26 HA 0.07 0.14 0.39 -0.75 4.34 4.18 1ghcA9 ALA 26 HB3 0.05 0.05 -0.10 -0.04 1.41 1.37 1ghcA9 ALA 27 H 0.19 -0.23 0.10 -0.55 8.40 7.91 1ghcA9 ALA 27 HA 0.04 0.37 0.82 -0.75 4.34 4.82 1ghcA9 ALA 27 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1ghcA9 LEU 28 H 0.33 -0.06 0.17 -0.55 8.37 8.27 1ghcA9 LEU 28 HA 0.13 0.34 0.34 -0.75 4.35 4.41 1ghcA9 LEU 28 HB2 0.34 0.23 0.04 -0.04 1.64 2.21 1ghcA9 LEU 28 HB3 0.32 -0.21 0.19 -0.04 1.64 1.89 1ghcA9 LEU 28 HG 0.06 -0.01 -0.50 -0.04 1.64 1.15 1ghcA9 LEU 28 HD13 0.06 0.07 -0.31 -0.04 0.93 0.70 1ghcA9 LEU 28 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.71 1ghcA9 LYS 29 H 0.11 0.05 -0.06 -0.55 8.42 7.96 1ghcA9 LYS 29 HA 0.09 0.14 0.39 -0.75 4.32 4.18 1ghcA9 LYS 29 HB2 0.07 0.11 -0.15 -0.04 1.87 1.86 1ghcA9 LYS 29 HB3 0.10 0.01 -0.00 -0.04 1.79 1.86 1ghcA9 LYS 29 HG2 0.02 0.10 -0.03 -0.04 1.46 1.51 1ghcA9 LYS 29 HG3 0.03 -0.06 0.00 -0.04 1.46 1.40 1ghcA9 LYS 29 HD2 0.01 0.15 -0.08 -0.04 1.69 1.74 1ghcA9 LYS 29 HD3 0.00 -0.07 0.01 -0.04 1.68 1.59 1ghcA9 LYS 29 HE2 0.13 -0.36 -0.48 -0.04 2.99 2.24 1ghcA9 LYS 29 HE3 0.09 -0.13 -0.15 -0.04 2.99 2.76 1ghcA9 LYS 30 H 0.09 -0.11 -0.81 -0.55 8.42 7.03 1ghcA9 LYS 30 HA 0.05 0.09 0.22 -0.75 4.32 3.93 1ghcA9 LYS 30 HB2 0.04 0.07 -0.04 -0.04 1.87 1.89 1ghcA9 LYS 30 HB3 0.06 -0.24 -0.52 -0.04 1.79 1.04 1ghcA9 LYS 30 HG2 0.03 0.24 0.09 -0.04 1.46 1.79 1ghcA9 LYS 30 HG3 0.05 0.21 -0.19 -0.04 1.46 1.48 1ghcA9 LYS 30 HD2 0.03 0.02 -0.64 -0.04 1.69 1.06 1ghcA9 LYS 30 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.54 1ghcA9 LYS 30 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ghcA9 LYS 30 HE3 0.02 0.00 -0.06 -0.04 2.99 2.90 1ghcA9 ALA 31 H 0.06 0.17 -0.79 -0.55 8.40 7.30 1ghcA9 ALA 31 HA 0.03 0.14 0.71 -0.75 4.34 4.47 1ghcA9 ALA 31 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1ghcA9 LEU 32 H 0.06 0.03 -0.29 -0.55 8.37 7.63 1ghcA9 LEU 32 HA 0.01 0.16 0.59 -0.75 4.35 4.35 1ghcA9 LEU 32 HB2 -0.01 0.13 -0.01 -0.04 1.64 1.70 1ghcA9 LEU 32 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 1ghcA9 LEU 32 HG 0.16 0.20 -0.05 -0.04 1.64 1.91 1ghcA9 LEU 32 HD13 -0.13 -0.00 -0.41 -0.04 0.93 0.36 1ghcA9 LEU 32 HD23 0.09 -0.06 -0.13 -0.04 0.89 0.75 1ghcA9 ALA 33 H 0.08 0.22 -0.67 -0.55 8.40 7.48 1ghcA9 ALA 33 HA 0.19 -0.13 0.25 -0.75 4.34 3.91 1ghcA9 ALA 33 HB3 0.06 0.00 -0.03 -0.04 1.41 1.41 1ghcA9 ALA 34 H 0.02 0.20 -1.01 -0.55 8.40 7.07 1ghcA9 ALA 34 HA -0.00 0.03 0.23 -0.75 4.34 3.84 1ghcA9 ALA 34 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.31 1ghcA9 GLY 35 H 0.03 -0.07 -0.85 -0.55 8.43 6.99 1ghcA9 GLY 35 HA2 0.02 -0.04 0.19 -0.51 4.01 3.68 1ghcA9 GLY 35 HA3 0.02 0.08 0.45 -0.51 4.01 4.04 1ghcA9 GLY 36 H 0.06 0.04 -0.21 -0.55 8.43 7.78 1ghcA9 GLY 36 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 1ghcA9 GLY 36 HA3 0.09 0.04 0.32 -0.51 4.01 3.95 1ghcA9 TYR 37 H 0.24 0.41 0.11 -0.55 8.29 8.50 1ghcA9 TYR 37 HA 0.00 -0.08 0.34 -0.75 4.56 4.07 1ghcA9 TYR 37 HB2 0.01 0.23 -0.10 -0.04 3.06 3.16 1ghcA9 TYR 37 HB3 0.01 -0.07 -0.20 -0.04 2.98 2.67 1ghcA9 TYR 37 HD2 0.00 0.00 -0.09 -0.04 7.15 7.02 1ghcA9 TYR 37 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.76 1ghcA9 ASP 38 H -0.09 -0.14 0.20 -0.55 8.40 7.83 1ghcA9 ASP 38 HA 0.03 0.41 1.01 -0.75 4.63 5.33 1ghcA9 ASP 38 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 1ghcA9 ASP 38 HB3 -0.02 -0.26 0.10 -0.04 2.70 2.49 1ghcA9 VAL 39 H -0.07 0.00 -0.11 -0.55 8.24 7.51 1ghcA9 VAL 39 HA -0.04 -0.03 0.05 -0.75 4.13 3.36 1ghcA9 VAL 39 HB 0.01 0.21 0.07 -0.04 2.12 2.37 1ghcA9 VAL 39 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1ghcA9 VAL 39 HG23 0.06 -0.00 -0.66 -0.04 0.95 0.31 1ghcA9 GLU 40 H -0.07 -0.33 -0.67 -0.55 8.60 6.99 1ghcA9 GLU 40 HA -0.03 0.31 0.85 -0.75 4.29 4.68 1ghcA9 GLU 40 HB2 -0.02 0.16 -0.06 -0.04 2.09 2.13 1ghcA9 GLU 40 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 1ghcA9 GLU 40 HG2 -0.01 0.12 -0.00 -0.04 2.34 2.41 1ghcA9 GLU 40 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1ghcA9 LYS 41 H -0.05 0.24 0.14 -0.55 8.42 8.20 1ghcA9 LYS 41 HA -0.05 0.21 0.51 -0.75 4.32 4.25 1ghcA9 LYS 41 HB2 -0.03 0.08 0.13 -0.04 1.87 2.01 1ghcA9 LYS 41 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.75 1ghcA9 LYS 41 HG2 -0.03 0.06 0.02 -0.04 1.46 1.46 1ghcA9 LYS 41 HG3 -0.05 -0.02 0.16 -0.04 1.46 1.51 1ghcA9 LYS 41 HD2 -0.02 0.04 0.05 -0.04 1.69 1.71 1ghcA9 LYS 41 HD3 -0.03 -0.01 0.07 -0.04 1.68 1.68 1ghcA9 LYS 41 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1ghcA9 LYS 41 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1ghcA9 ASN 42 H -0.13 -0.25 -0.38 -0.55 8.53 7.23 1ghcA9 ASN 42 HA -0.26 0.35 0.75 -0.75 4.76 4.85 1ghcA9 ASN 42 HB2 -0.44 -0.45 0.11 -0.04 2.88 2.06 1ghcA9 ASN 42 HB3 -1.22 0.07 0.08 -0.04 2.79 1.68 1ghcA9 ASN 42 HD21 -0.14 -0.25 -0.06 -0.04 7.03 6.54 1ghcA9 ASN 42 HD22 -0.09 0.22 -0.15 -0.04 7.74 7.68 1ghcA9 ASN 43 H -0.10 0.35 -0.66 -0.55 8.53 7.57 1ghcA9 ASN 43 HA -0.05 0.01 0.34 -0.75 4.76 4.31 1ghcA9 ASN 43 HB2 -0.02 0.18 -0.01 -0.04 2.88 2.98 1ghcA9 ASN 43 HB3 -0.04 -0.01 -0.69 -0.04 2.79 2.01 1ghcA9 ASN 43 HD21 -0.03 0.21 0.13 -0.04 7.03 7.29 1ghcA9 ASN 43 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1ghcA9 SER 44 H -0.06 0.30 -0.20 -0.55 8.46 7.96 1ghcA9 SER 44 HA -0.03 0.12 0.42 -0.75 4.49 4.25 1ghcA9 SER 44 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 1ghcA9 SER 44 HB3 -0.04 0.06 -0.08 -0.04 3.93 3.83 1ghcA9 ARG 45 H -0.11 0.06 -1.16 -0.55 8.46 6.70 1ghcA9 ARG 45 HA -0.03 0.26 0.88 -0.75 4.34 4.70 1ghcA9 ARG 45 HB2 -0.05 0.08 0.09 -0.04 1.90 1.98 1ghcA9 ARG 45 HB3 -0.14 -0.01 0.02 -0.04 1.80 1.64 1ghcA9 ARG 45 HG2 -0.60 -0.04 -0.01 -0.04 1.67 0.98 1ghcA9 ARG 45 HG3 -0.01 -0.10 -0.11 -0.04 1.67 1.41 1ghcA9 ARG 45 HD2 -0.19 -0.01 -0.00 -0.04 3.22 2.97 1ghcA9 ARG 45 HD3 0.14 -0.04 0.05 -0.04 3.22 3.32 1ghcA9 ILE 46 H -0.06 0.33 -0.18 -0.55 8.25 7.79 1ghcA9 ILE 46 HA 0.13 0.06 0.80 -0.75 4.18 4.41 1ghcA9 ILE 46 HB -0.03 0.14 0.23 -0.04 1.89 2.19 1ghcA9 ILE 46 HG12 0.31 -0.06 -0.00 -0.04 1.49 1.69 1ghcA9 ILE 46 HG13 -0.02 0.03 -0.10 -0.04 1.21 1.09 1ghcA9 ILE 46 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1ghcA9 ILE 46 HD13 0.15 -0.06 -0.15 -0.04 0.88 0.78 1ghcA9 LYS 47 H -0.01 0.51 0.03 -0.55 8.42 8.39 1ghcA9 LYS 47 HA -0.01 0.02 0.48 -0.75 4.32 4.05 1ghcA9 LYS 47 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1ghcA9 LYS 47 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1ghcA9 LYS 47 HG2 -0.01 0.00 0.05 -0.04 1.46 1.45 1ghcA9 LYS 47 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.21 1ghcA9 LYS 47 HD2 -0.01 0.08 -0.14 -0.04 1.69 1.58 1ghcA9 LYS 47 HD3 -0.01 -0.07 -0.39 -0.04 1.68 1.17 1ghcA9 LYS 47 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ghcA9 LYS 47 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1ghcA9 LEU 48 H 0.01 0.00 -1.03 -0.55 8.37 6.80 1ghcA9 LEU 48 HA -0.01 0.26 0.77 -0.75 4.35 4.62 1ghcA9 LEU 48 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 1ghcA9 LEU 48 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1ghcA9 LEU 48 HG -0.01 -0.03 -0.23 -0.04 1.64 1.33 1ghcA9 LEU 48 HD13 -0.00 0.07 0.06 -0.04 0.93 1.02 1ghcA9 LEU 48 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 1ghcA9 GLY 49 H 0.04 0.23 -0.04 -0.55 8.43 8.11 1ghcA9 GLY 49 HA2 0.01 0.22 0.36 -0.51 4.01 4.09 1ghcA9 GLY 49 HA3 0.05 -0.07 0.31 -0.51 4.01 3.79 1ghcA9 LEU 50 H -0.00 0.19 -0.65 -0.55 8.37 7.37 1ghcA9 LEU 50 HA -0.06 0.04 0.79 -0.75 4.35 4.36 1ghcA9 LEU 50 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.65 1ghcA9 LEU 50 HB3 -0.04 0.02 0.18 -0.04 1.64 1.76 1ghcA9 LEU 50 HG -0.16 0.05 -0.26 -0.04 1.64 1.23 1ghcA9 LEU 50 HD13 -0.25 -0.06 0.07 -0.04 0.93 0.66 1ghcA9 LEU 50 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 1ghcA9 LYS 51 H -0.03 0.27 -0.32 -0.55 8.42 7.78 1ghcA9 LYS 51 HA -0.06 0.01 0.33 -0.75 4.32 3.85 1ghcA9 LYS 51 HB2 -0.02 0.16 0.26 -0.04 1.87 2.23 1ghcA9 LYS 51 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1ghcA9 LYS 51 HG2 -0.04 -0.10 0.08 -0.04 1.46 1.36 1ghcA9 LYS 51 HG3 -0.02 0.14 0.18 -0.04 1.46 1.72 1ghcA9 LYS 51 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 1ghcA9 LYS 51 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1ghcA9 LYS 51 HE2 -0.01 0.07 0.09 -0.04 2.99 3.10 1ghcA9 LYS 51 HE3 -0.01 0.00 0.03 -0.04 2.99 2.96 1ghcA9 SER 52 H -0.03 -0.03 -1.17 -0.55 8.46 6.69 1ghcA9 SER 52 HA -0.02 0.16 0.71 -0.75 4.49 4.58 1ghcA9 SER 52 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1ghcA9 SER 52 HB3 -0.01 -0.13 0.09 -0.04 3.93 3.84 1ghcA9 LEU 53 H -0.05 0.12 -0.22 -0.55 8.37 7.68 1ghcA9 LEU 53 HA -0.03 0.17 0.85 -0.75 4.35 4.58 1ghcA9 LEU 53 HB2 -0.05 0.22 0.38 -0.04 1.64 2.15 1ghcA9 LEU 53 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 1ghcA9 LEU 53 HG -0.02 -0.23 0.04 -0.04 1.64 1.38 1ghcA9 LEU 53 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 1ghcA9 LEU 53 HD23 -0.02 0.09 0.08 -0.04 0.89 1.00 1ghcA9 VAL 54 H -0.14 0.19 0.21 -0.55 8.24 7.95 1ghcA9 VAL 54 HA -0.13 0.15 0.40 -0.75 4.13 3.80 1ghcA9 VAL 54 HB -0.30 0.04 0.02 -0.04 2.12 1.84 1ghcA9 VAL 54 HG13 -0.29 -0.03 -0.08 -0.04 0.97 0.53 1ghcA9 VAL 54 HG23 -0.74 -0.05 0.01 -0.04 0.95 0.12 1ghcA9 SER 55 H -0.07 0.09 -0.65 -0.55 8.46 7.29 1ghcA9 SER 55 HA -0.04 0.16 0.81 -0.75 4.49 4.67 1ghcA9 SER 55 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.86 1ghcA9 SER 55 HB3 -0.05 -0.12 0.17 -0.04 3.93 3.90 1ghcA9 LYS 56 H -0.03 0.11 -0.22 -0.55 8.42 7.72 1ghcA9 LYS 56 HA -0.01 0.01 0.38 -0.75 4.32 3.94 1ghcA9 LYS 56 HB2 -0.02 0.09 0.28 -0.04 1.87 2.18 1ghcA9 LYS 56 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 1ghcA9 LYS 56 HG2 -0.02 -0.10 0.29 -0.04 1.46 1.59 1ghcA9 LYS 56 HG3 -0.01 -0.05 0.22 -0.04 1.46 1.57 1ghcA9 LYS 56 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.72 1ghcA9 LYS 56 HD3 -0.01 0.02 0.11 -0.04 1.68 1.76 1ghcA9 LYS 56 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 1ghcA9 LYS 56 HE3 -0.01 -0.05 0.07 -0.04 2.99 2.96 1ghcA9 GLY 57 H -0.02 0.14 -0.78 -0.55 8.43 7.21 1ghcA9 GLY 57 HA2 -0.01 0.06 0.10 -0.51 4.01 3.65 1ghcA9 GLY 57 HA3 -0.01 0.17 0.77 -0.51 4.01 4.44 1ghcA9 THR 58 H -0.01 0.08 -0.10 -0.55 8.28 7.70 1ghcA9 THR 58 HA -0.00 0.05 0.35 -0.75 4.39 4.03 1ghcA9 THR 58 HB -0.01 -0.07 0.08 -0.04 4.32 4.28 1ghcA9 THR 58 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1ghcA9 LEU 59 H -0.02 0.36 -0.12 -0.55 8.37 8.04 1ghcA9 LEU 59 HA 0.03 0.06 0.72 -0.75 4.35 4.41 1ghcA9 LEU 59 HB2 -0.01 -0.02 -0.13 -0.04 1.64 1.44 1ghcA9 LEU 59 HB3 -0.10 -0.15 -0.16 -0.04 1.64 1.20 1ghcA9 LEU 59 HG 0.17 -0.08 -0.15 -0.04 1.64 1.54 1ghcA9 LEU 59 HD13 0.10 0.07 -0.13 -0.04 0.93 0.92 1ghcA9 LEU 59 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 1ghcA9 VAL 60 H 0.07 -0.06 0.18 -0.55 8.24 7.88 1ghcA9 VAL 60 HA 0.02 0.35 1.05 -0.75 4.13 4.79 1ghcA9 VAL 60 HB 0.05 0.01 0.24 -0.04 2.12 2.38 1ghcA9 VAL 60 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1ghcA9 VAL 60 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1ghcA9 GLN 61 H 0.02 0.29 0.04 -0.55 8.47 8.27 1ghcA9 GLN 61 HA 0.46 0.09 -0.28 -0.75 4.36 3.88 1ghcA9 GLN 61 HB2 0.33 -0.35 0.14 -0.04 2.15 2.24 1ghcA9 GLN 61 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 1ghcA9 GLN 61 HG2 -0.03 0.25 0.01 -0.04 2.40 2.59 1ghcA9 GLN 61 HG3 0.05 0.03 -0.19 -0.04 2.39 2.24 1ghcA9 GLN 61 HE21 0.06 -0.08 0.05 -0.04 6.97 6.96 1ghcA9 GLN 61 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 1ghcA9 THR 62 H 0.16 -0.25 0.06 -0.55 8.28 7.70 1ghcA9 THR 62 HA 0.05 0.18 0.36 -0.75 4.39 4.23 1ghcA9 THR 62 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 1ghcA9 THR 62 HG23 0.04 0.05 0.07 -0.04 1.22 1.33 1ghcA9 LYS 63 H 0.06 0.16 0.02 -0.55 8.42 8.11 1ghcA9 LYS 63 HA 0.04 0.24 0.67 -0.75 4.32 4.52 1ghcA9 LYS 63 HB2 0.04 -0.05 0.08 -0.04 1.87 1.89 1ghcA9 LYS 63 HB3 0.07 -0.16 0.01 -0.04 1.79 1.66 1ghcA9 LYS 63 HG2 0.07 -0.12 0.10 -0.04 1.46 1.47 1ghcA9 LYS 63 HG3 0.04 0.14 0.16 -0.04 1.46 1.76 1ghcA9 LYS 63 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1ghcA9 LYS 63 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1ghcA9 LYS 63 HE2 0.01 0.08 0.06 -0.04 2.99 3.10 1ghcA9 LYS 63 HE3 0.02 -0.06 0.04 -0.04 2.99 2.95 1ghcA9 GLY 64 H 0.02 0.38 0.01 -0.55 8.43 8.30 1ghcA9 GLY 64 HA2 0.01 0.17 0.58 -0.51 4.01 4.27 1ghcA9 GLY 64 HA3 0.01 0.10 0.25 -0.51 4.01 3.87 1ghcA9 THR 65 H 0.02 -0.01 -0.14 -0.55 8.28 7.60 1ghcA9 THR 65 HA 0.01 0.28 0.80 -0.75 4.39 4.73 1ghcA9 THR 65 HB 0.01 -0.01 -0.03 -0.04 4.32 4.25 1ghcA9 THR 65 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 1ghcA9 GLY 66 H 0.02 0.12 -0.48 -0.55 8.43 7.54 1ghcA9 GLY 66 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 1ghcA9 GLY 66 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 1ghcA9 ALA 67 H 0.02 -0.06 -0.33 -0.55 8.40 7.49 1ghcA9 ALA 67 HA 0.02 0.17 0.67 -0.75 4.34 4.44 1ghcA9 ALA 67 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 1ghcA9 SER 68 H 0.03 0.10 -0.09 -0.55 8.46 7.95 1ghcA9 SER 68 HA 0.05 -0.22 0.25 -0.75 4.49 3.81 1ghcA9 SER 68 HB2 -0.00 0.21 0.18 -0.04 3.95 4.30 1ghcA9 SER 68 HB3 0.01 -0.18 0.05 -0.04 3.93 3.76 1ghcA9 GLY 69 H 0.10 -0.09 -0.21 -0.55 8.43 7.68 1ghcA9 GLY 69 HA2 0.04 0.37 0.20 -0.51 4.01 4.11 1ghcA9 GLY 69 HA3 0.09 -0.40 -0.15 -0.51 4.01 3.04 1ghcA9 SER 70 H 0.18 -0.33 -0.09 -0.55 8.46 7.67 1ghcA9 SER 70 HA -0.30 -0.04 0.12 -0.75 4.49 3.53 1ghcA9 SER 70 HB2 -0.01 -0.10 -0.49 -0.04 3.95 3.30 1ghcA9 SER 70 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.83 1ghcA9 PHE 71 H -0.98 -0.01 0.17 -0.55 8.34 6.97 1ghcA9 PHE 71 HA 0.00 0.50 0.37 -0.75 4.62 4.74 1ghcA9 PHE 71 HB2 0.00 0.11 -0.11 -0.04 3.15 3.11 1ghcA9 PHE 71 HB3 0.00 -0.07 -0.27 -0.04 3.06 2.68 1ghcA9 PHE 71 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 1ghcA9 PHE 71 HE2 0.01 -0.18 0.19 -0.04 7.38 7.36 1ghcA9 PHE 71 HZ 0.01 -0.35 0.18 -0.04 7.32 7.12 1ghcA9 ARG 72 H 0.11 0.35 0.20 -0.55 8.46 8.57 1ghcA9 ARG 72 HA 0.02 0.17 0.71 -0.75 4.34 4.48 1ghcA9 ARG 72 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 1ghcA9 ARG 72 HB3 0.03 0.18 -0.11 -0.04 1.80 1.85 1ghcA9 ARG 72 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 1ghcA9 ARG 72 HG3 0.00 0.02 0.00 -0.04 1.67 1.65 1ghcA9 ARG 72 HD2 -0.01 -0.06 -0.52 -0.04 3.22 2.59 1ghcA9 ARG 72 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1ghcA9 LEU 73 H 0.08 -0.15 0.05 -0.55 8.37 7.81 1ghcA9 LEU 73 HA 0.06 -0.22 0.47 -0.75 4.35 3.90 1ghcA9 LEU 73 HB2 0.05 0.05 -0.01 -0.04 1.64 1.68 1ghcA9 LEU 73 HB3 0.03 0.16 0.47 -0.04 1.64 2.26 1ghcA9 LEU 73 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 1ghcA9 LEU 73 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.77 1ghcA9 LEU 73 HD23 0.03 0.02 -0.15 -0.04 0.89 0.74 1ghcA9 SER 74 H 0.03 0.17 0.30 -0.55 8.46 8.41 1ghcA9 SER 74 HA 0.01 0.16 0.43 -0.75 4.49 4.35 1ghcA9 SER 74 HB2 0.01 0.04 -0.28 -0.04 3.95 3.68 1ghcA9 SER 74 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 1ghcA9 LYS 75 H 0.01 0.20 0.33 -0.55 8.42 8.41 1ghcA9 LYS 75 HA 0.01 0.19 0.69 -0.75 4.32 4.46 1ghcA9 LYS 75 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1ghcA9 LYS 75 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 1ghcA9 LYS 75 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 1ghcA9 LYS 75 HG3 0.01 -0.04 -0.18 -0.04 1.46 1.21 1ghcA9 LYS 75 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1ghcA9 LYS 75 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1ghcA9 LYS 75 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1ghcA9 LYS 75 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92