============================================================================= 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 -12.315 1.679 -0.601 -99.200 -91.000 PHE 71 1.000 5.788 -0.160 -1.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghcA12 MET 1 HA 0.00 -0.07 0.17 -0.75 4.52 3.87 1ghcA12 MET 1 HB2 0.00 0.06 -0.04 -0.04 2.15 2.13 1ghcA12 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 1ghcA12 MET 1 HG2 0.00 -0.03 -0.01 -0.04 2.63 2.56 1ghcA12 MET 1 HG3 0.00 0.01 -0.11 -0.04 2.56 2.42 1ghcA12 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1ghcA12 ALA 2 H 0.00 0.06 0.07 -0.55 8.40 7.99 1ghcA12 ALA 2 HA 0.01 0.10 0.55 -0.75 4.34 4.24 1ghcA12 ALA 2 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1ghcA12 GLY 3 H 0.01 0.17 0.13 -0.55 8.43 8.20 1ghcA12 GLY 3 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1ghcA12 GLY 3 HA3 0.00 0.23 0.42 -0.51 4.01 4.16 1ghcA12 PRO 4 HA -0.01 -0.12 0.38 -0.51 4.44 4.18 1ghcA12 PRO 4 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 1ghcA12 PRO 4 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1ghcA12 PRO 4 HG2 -0.00 0.09 0.09 -0.04 2.03 2.17 1ghcA12 PRO 4 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1ghcA12 PRO 4 HD2 0.00 0.23 -0.03 -0.04 3.68 3.84 1ghcA12 PRO 4 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 1ghcA12 SER 5 H 0.02 -0.34 0.39 -0.55 8.46 7.98 1ghcA12 SER 5 HA 0.07 0.05 0.39 -0.75 4.49 4.25 1ghcA12 SER 5 HB2 0.02 0.01 -0.51 -0.04 3.95 3.43 1ghcA12 SER 5 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 1ghcA12 VAL 6 H 0.10 0.19 0.20 -0.55 8.24 8.18 1ghcA12 VAL 6 HA 0.06 -0.06 0.35 -0.75 4.13 3.73 1ghcA12 VAL 6 HB 0.02 0.02 0.13 -0.04 2.12 2.25 1ghcA12 VAL 6 HG13 0.17 -0.00 -0.08 -0.04 0.97 1.02 1ghcA12 VAL 6 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 1ghcA12 THR 7 H 0.02 -0.39 -0.46 -0.55 8.28 6.90 1ghcA12 THR 7 HA -0.00 0.20 0.83 -0.75 4.39 4.66 1ghcA12 THR 7 HB 0.00 0.00 0.09 -0.04 4.32 4.37 1ghcA12 THR 7 HG23 0.00 0.10 -0.09 -0.04 1.22 1.19 1ghcA12 GLU 8 H 0.01 0.28 0.15 -0.55 8.60 8.50 1ghcA12 GLU 8 HA -0.00 0.25 0.60 -0.75 4.29 4.38 1ghcA12 GLU 8 HB2 0.00 -0.01 -0.17 -0.04 2.09 1.87 1ghcA12 GLU 8 HB3 -0.00 -0.07 -0.36 -0.04 1.99 1.52 1ghcA12 GLU 8 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 1ghcA12 GLU 8 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 1ghcA12 LEU 9 H 0.01 -0.29 -0.03 -0.55 8.37 7.51 1ghcA12 LEU 9 HA -0.01 0.27 0.46 -0.75 4.35 4.32 1ghcA12 LEU 9 HB2 -0.01 0.18 0.11 -0.04 1.64 1.87 1ghcA12 LEU 9 HB3 0.03 -0.34 0.23 -0.04 1.64 1.52 1ghcA12 LEU 9 HG 0.03 -0.02 -0.34 -0.04 1.64 1.28 1ghcA12 LEU 9 HD13 0.01 0.05 -0.12 -0.04 0.93 0.82 1ghcA12 LEU 9 HD23 0.11 0.04 0.08 -0.04 0.89 1.07 1ghcA12 ILE 10 H 0.00 -0.06 -0.40 -0.55 8.25 7.24 1ghcA12 ILE 10 HA -0.02 0.10 0.29 -0.75 4.18 3.79 1ghcA12 ILE 10 HB -0.02 0.06 -0.25 -0.04 1.89 1.64 1ghcA12 ILE 10 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.27 1ghcA12 ILE 10 HG13 -0.01 -0.07 -0.09 -0.04 1.21 1.00 1ghcA12 ILE 10 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 1ghcA12 ILE 10 HD13 -0.07 0.06 -0.02 -0.04 0.88 0.81 1ghcA12 THR 11 H -0.01 0.33 -0.40 -0.55 8.28 7.65 1ghcA12 THR 11 HA -0.01 0.05 0.34 -0.75 4.39 4.02 1ghcA12 THR 11 HB -0.00 0.06 0.15 -0.04 4.32 4.49 1ghcA12 THR 11 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 1ghcA12 LYS 12 H -0.01 0.08 -0.86 -0.55 8.42 7.08 1ghcA12 LYS 12 HA -0.00 0.08 0.47 -0.75 4.32 4.11 1ghcA12 LYS 12 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1ghcA12 LYS 12 HB3 -0.01 -0.04 0.31 -0.04 1.79 2.01 1ghcA12 LYS 12 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.16 1ghcA12 LYS 12 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 1ghcA12 LYS 12 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1ghcA12 LYS 12 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1ghcA12 LYS 12 HE2 -0.02 -0.14 -0.00 -0.04 2.99 2.79 1ghcA12 LYS 12 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.96 1ghcA12 ALA 13 H -0.01 0.16 -0.64 -0.55 8.40 7.36 1ghcA12 ALA 13 HA -0.00 0.16 0.73 -0.75 4.34 4.47 1ghcA12 ALA 13 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1ghcA12 VAL 14 H -0.01 0.24 -0.45 -0.55 8.24 7.47 1ghcA12 VAL 14 HA -0.01 -0.08 0.29 -0.75 4.13 3.58 1ghcA12 VAL 14 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 1ghcA12 VAL 14 HG13 0.01 -0.06 -0.09 -0.04 0.97 0.79 1ghcA12 VAL 14 HG23 0.03 -0.04 -0.07 -0.04 0.95 0.83 1ghcA12 SER 15 H 0.01 0.08 -0.97 -0.55 8.46 7.03 1ghcA12 SER 15 HA 0.01 0.06 0.19 -0.75 4.49 4.00 1ghcA12 SER 15 HB2 0.02 0.05 -0.32 -0.04 3.95 3.66 1ghcA12 SER 15 HB3 0.02 -0.09 0.40 -0.04 3.93 4.22 1ghcA12 ALA 16 H 0.01 0.05 -0.15 -0.55 8.40 7.77 1ghcA12 ALA 16 HA 0.01 0.01 0.23 -0.75 4.34 3.84 1ghcA12 ALA 16 HB3 0.01 0.06 -0.11 -0.04 1.41 1.32 1ghcA12 SER 17 H 0.02 -0.09 -1.13 -0.55 8.46 6.71 1ghcA12 SER 17 HA 0.05 -0.05 0.28 -0.75 4.49 4.01 1ghcA12 SER 17 HB2 0.02 0.21 0.20 -0.04 3.95 4.34 1ghcA12 SER 17 HB3 0.03 0.09 0.24 -0.04 3.93 4.25 1ghcA12 LYS 18 H 0.04 0.12 0.06 -0.55 8.42 8.09 1ghcA12 LYS 18 HA 0.02 0.13 0.41 -0.75 4.32 4.13 1ghcA12 LYS 18 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 1ghcA12 LYS 18 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1ghcA12 LYS 18 HG2 0.04 0.14 -0.18 -0.04 1.46 1.42 1ghcA12 LYS 18 HG3 0.03 -0.01 -0.08 -0.04 1.46 1.36 1ghcA12 LYS 18 HD2 0.05 -0.10 0.06 -0.04 1.69 1.66 1ghcA12 LYS 18 HD3 0.04 0.11 0.15 -0.04 1.68 1.94 1ghcA12 LYS 18 HE2 0.08 -0.10 0.13 -0.04 2.99 3.05 1ghcA12 LYS 18 HE3 0.12 -0.23 0.10 -0.04 2.99 2.94 1ghcA12 GLU 19 H 0.04 -0.02 -0.31 -0.55 8.60 7.76 1ghcA12 GLU 19 HA 0.01 -0.05 0.23 -0.75 4.29 3.73 1ghcA12 GLU 19 HB2 0.01 0.08 0.20 -0.04 2.09 2.34 1ghcA12 GLU 19 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 1ghcA12 GLU 19 HG2 0.02 0.03 -0.23 -0.04 2.34 2.11 1ghcA12 GLU 19 HG3 0.01 0.16 -0.79 -0.04 2.34 1.68 1ghcA12 ARG 20 H -0.00 0.12 0.15 -0.55 8.46 8.18 1ghcA12 ARG 20 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 1ghcA12 ARG 20 HB2 0.00 0.06 -0.19 -0.04 1.90 1.73 1ghcA12 ARG 20 HB3 0.00 0.14 -0.02 -0.04 1.80 1.89 1ghcA12 ARG 20 HG2 0.00 -0.00 0.06 -0.04 1.67 1.68 1ghcA12 ARG 20 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.67 1ghcA12 ARG 20 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 1ghcA12 ARG 20 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 1ghcA12 LYS 21 H -0.02 -0.06 -0.37 -0.55 8.42 7.41 1ghcA12 LYS 21 HA -0.07 -0.12 0.24 -0.75 4.32 3.61 1ghcA12 LYS 21 HB2 -0.03 0.28 0.33 -0.04 1.87 2.42 1ghcA12 LYS 21 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.77 1ghcA12 LYS 21 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.24 1ghcA12 LYS 21 HG3 -0.02 -0.20 -0.70 -0.04 1.46 0.50 1ghcA12 LYS 21 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.49 1ghcA12 LYS 21 HD3 -0.02 0.09 -0.07 -0.04 1.68 1.64 1ghcA12 LYS 21 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1ghcA12 LYS 21 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1ghcA12 GLY 22 H -0.04 -0.09 -0.25 -0.55 8.43 7.50 1ghcA12 GLY 22 HA2 0.06 0.05 0.21 -0.51 4.01 3.82 1ghcA12 GLY 22 HA3 0.10 -0.01 0.17 -0.51 4.01 3.76 1ghcA12 LEU 23 H 0.11 0.05 0.09 -0.55 8.37 8.07 1ghcA12 LEU 23 HA 0.05 0.16 0.35 -0.75 4.35 4.16 1ghcA12 LEU 23 HB2 0.10 -0.15 0.06 -0.04 1.64 1.62 1ghcA12 LEU 23 HB3 0.06 0.14 0.07 -0.04 1.64 1.88 1ghcA12 LEU 23 HG 0.08 -0.11 -0.03 -0.04 1.64 1.53 1ghcA12 LEU 23 HD13 0.07 0.07 0.06 -0.04 0.93 1.09 1ghcA12 LEU 23 HD23 0.29 0.05 -0.08 -0.04 0.89 1.11 1ghcA12 SER 24 H 0.27 -0.26 -0.01 -0.55 8.46 7.92 1ghcA12 SER 24 HA 0.39 0.13 0.28 -0.75 4.49 4.53 1ghcA12 SER 24 HB2 0.08 -0.03 -0.44 -0.04 3.95 3.52 1ghcA12 SER 24 HB3 0.10 -0.02 0.19 -0.04 3.93 4.16 1ghcA12 LEU 25 H 0.23 0.15 0.11 -0.55 8.37 8.30 1ghcA12 LEU 25 HA -0.19 -0.14 0.35 -0.75 4.35 3.61 1ghcA12 LEU 25 HB2 0.05 0.30 0.15 -0.04 1.64 2.10 1ghcA12 LEU 25 HB3 -0.03 -0.07 0.13 -0.04 1.64 1.62 1ghcA12 LEU 25 HG 0.22 -0.13 -0.23 -0.04 1.64 1.46 1ghcA12 LEU 25 HD13 0.21 0.06 -0.23 -0.04 0.93 0.92 1ghcA12 LEU 25 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1ghcA12 ALA 26 H 0.09 -0.15 -0.67 -0.55 8.40 7.12 1ghcA12 ALA 26 HA 0.02 0.26 0.60 -0.75 4.34 4.46 1ghcA12 ALA 26 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 1ghcA12 ALA 27 H -0.01 -0.17 -0.35 -0.55 8.40 7.33 1ghcA12 ALA 27 HA 0.01 0.39 0.80 -0.75 4.34 4.78 1ghcA12 ALA 27 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1ghcA12 LEU 28 H -0.07 0.12 0.04 -0.55 8.37 7.90 1ghcA12 LEU 28 HA -0.03 0.16 0.37 -0.75 4.35 4.10 1ghcA12 LEU 28 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 1ghcA12 LEU 28 HB3 -0.06 -0.00 0.02 -0.04 1.64 1.55 1ghcA12 LEU 28 HG -0.17 -0.16 0.12 -0.04 1.64 1.39 1ghcA12 LEU 28 HD13 -0.22 0.02 -0.06 -0.04 0.93 0.64 1ghcA12 LEU 28 HD23 -0.04 0.09 -0.21 -0.04 0.89 0.68 1ghcA12 LYS 29 H -0.10 0.06 -0.11 -0.55 8.42 7.71 1ghcA12 LYS 29 HA -0.04 -0.03 0.38 -0.75 4.32 3.86 1ghcA12 LYS 29 HB2 -0.07 -0.07 0.16 -0.04 1.87 1.85 1ghcA12 LYS 29 HB3 -0.04 0.17 0.07 -0.04 1.79 1.95 1ghcA12 LYS 29 HG2 -0.05 -0.14 0.03 -0.04 1.46 1.26 1ghcA12 LYS 29 HG3 -0.09 -0.10 0.08 -0.04 1.46 1.31 1ghcA12 LYS 29 HD2 -0.04 -0.04 -0.25 -0.04 1.69 1.32 1ghcA12 LYS 29 HD3 -0.04 0.04 0.00 -0.04 1.68 1.65 1ghcA12 LYS 29 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 1ghcA12 LYS 29 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1ghcA12 LYS 30 H -0.02 0.02 -1.60 -0.55 8.42 6.27 1ghcA12 LYS 30 HA -0.00 0.16 0.71 -0.75 4.32 4.43 1ghcA12 LYS 30 HB2 0.00 0.14 -0.51 -0.04 1.87 1.46 1ghcA12 LYS 30 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1ghcA12 LYS 30 HG2 -0.01 -0.01 -0.59 -0.04 1.46 0.81 1ghcA12 LYS 30 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 1ghcA12 LYS 30 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1ghcA12 LYS 30 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 1ghcA12 LYS 30 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1ghcA12 LYS 30 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1ghcA12 ALA 31 H -0.00 0.29 -0.04 -0.55 8.40 8.09 1ghcA12 ALA 31 HA 0.01 0.19 0.79 -0.75 4.34 4.57 1ghcA12 ALA 31 HB3 0.00 -0.04 -0.04 -0.04 1.41 1.30 1ghcA12 LEU 32 H 0.02 0.50 0.20 -0.55 8.37 8.54 1ghcA12 LEU 32 HA 0.06 0.11 0.40 -0.75 4.35 4.16 1ghcA12 LEU 32 HB2 0.06 0.02 -0.01 -0.04 1.64 1.67 1ghcA12 LEU 32 HB3 0.20 -0.07 0.04 -0.04 1.64 1.77 1ghcA12 LEU 32 HG 0.04 -0.18 -0.07 -0.04 1.64 1.39 1ghcA12 LEU 32 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1ghcA12 LEU 32 HD23 -0.02 -0.05 -0.21 -0.04 0.89 0.57 1ghcA12 ALA 33 H 0.06 0.07 -0.92 -0.55 8.40 7.06 1ghcA12 ALA 33 HA 0.15 -0.38 -0.65 -0.75 4.34 2.71 1ghcA12 ALA 33 HB3 0.04 0.01 -0.20 -0.04 1.41 1.22 1ghcA12 ALA 34 H 0.05 0.31 -0.98 -0.55 8.40 7.23 1ghcA12 ALA 34 HA -0.00 0.04 0.24 -0.75 4.34 3.87 1ghcA12 ALA 34 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 1ghcA12 GLY 35 H 0.03 -0.02 -1.04 -0.55 8.43 6.86 1ghcA12 GLY 35 HA2 0.02 -0.02 0.27 -0.51 4.01 3.76 1ghcA12 GLY 35 HA3 0.01 0.07 0.57 -0.51 4.01 4.14 1ghcA12 GLY 36 H 0.01 0.37 -0.20 -0.55 8.43 8.06 1ghcA12 GLY 36 HA2 0.04 0.05 0.55 -0.51 4.01 4.14 1ghcA12 GLY 36 HA3 0.04 -0.08 0.33 -0.51 4.01 3.79 1ghcA12 TYR 37 H 0.12 0.04 0.00 -0.55 8.29 7.90 1ghcA12 TYR 37 HA -0.01 -0.14 0.29 -0.75 4.56 3.95 1ghcA12 TYR 37 HB2 -0.01 0.25 -0.26 -0.04 3.06 3.00 1ghcA12 TYR 37 HB3 -0.01 -0.23 -0.42 -0.04 2.98 2.28 1ghcA12 TYR 37 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1ghcA12 TYR 37 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1ghcA12 ASP 38 H -0.05 -0.21 0.14 -0.55 8.40 7.73 1ghcA12 ASP 38 HA 0.03 0.25 0.61 -0.75 4.63 4.76 1ghcA12 ASP 38 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 1ghcA12 ASP 38 HB3 0.02 0.36 -0.08 -0.04 2.70 2.96 1ghcA12 VAL 39 H -0.11 0.03 -0.04 -0.55 8.24 7.57 1ghcA12 VAL 39 HA -0.11 -0.08 0.17 -0.75 4.13 3.36 1ghcA12 VAL 39 HB -0.04 -0.02 0.23 -0.04 2.12 2.24 1ghcA12 VAL 39 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.64 1ghcA12 VAL 39 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1ghcA12 GLU 40 H -0.07 -0.29 -0.80 -0.55 8.60 6.88 1ghcA12 GLU 40 HA -0.04 0.30 0.91 -0.75 4.29 4.71 1ghcA12 GLU 40 HB2 -0.02 -0.11 0.08 -0.04 2.09 2.00 1ghcA12 GLU 40 HB3 -0.02 0.06 0.05 -0.04 1.99 2.04 1ghcA12 GLU 40 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1ghcA12 GLU 40 HG3 -0.02 0.36 -0.14 -0.04 2.34 2.50 1ghcA12 LYS 41 H -0.03 0.24 0.10 -0.55 8.42 8.17 1ghcA12 LYS 41 HA -0.03 0.20 0.49 -0.75 4.32 4.22 1ghcA12 LYS 41 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1ghcA12 LYS 41 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1ghcA12 LYS 41 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1ghcA12 LYS 41 HG3 -0.01 0.04 0.12 -0.04 1.46 1.56 1ghcA12 LYS 41 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1ghcA12 LYS 41 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1ghcA12 LYS 41 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1ghcA12 LYS 41 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1ghcA12 ASN 42 H -0.12 -0.18 -0.51 -0.55 8.53 7.17 1ghcA12 ASN 42 HA -0.17 0.34 0.76 -0.75 4.76 4.94 1ghcA12 ASN 42 HB2 -0.84 -0.14 0.08 -0.04 2.88 1.94 1ghcA12 ASN 42 HB3 -0.62 0.13 0.09 -0.04 2.79 2.35 1ghcA12 ASN 42 HD21 0.14 0.11 -0.16 -0.04 7.03 7.08 1ghcA12 ASN 42 HD22 0.05 0.08 -0.09 -0.04 7.74 7.73 1ghcA12 ASN 43 H -0.10 0.62 -0.58 -0.55 8.53 7.93 1ghcA12 ASN 43 HA -0.10 -0.06 0.38 -0.75 4.76 4.23 1ghcA12 ASN 43 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 1ghcA12 ASN 43 HB3 -0.06 0.08 -0.45 -0.04 2.79 2.32 1ghcA12 ASN 43 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.88 1ghcA12 ASN 43 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.59 1ghcA12 SER 44 H -0.09 0.15 -0.57 -0.55 8.46 7.40 1ghcA12 SER 44 HA -0.04 0.15 0.37 -0.75 4.49 4.21 1ghcA12 SER 44 HB2 -0.05 0.02 0.00 -0.04 3.95 3.88 1ghcA12 SER 44 HB3 -0.04 0.05 -0.06 -0.04 3.93 3.83 1ghcA12 ARG 45 H -0.13 0.26 -0.70 -0.55 8.46 7.34 1ghcA12 ARG 45 HA -0.05 0.27 0.95 -0.75 4.34 4.76 1ghcA12 ARG 45 HB2 -0.23 0.08 0.06 -0.04 1.90 1.76 1ghcA12 ARG 45 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1ghcA12 ARG 45 HG2 -0.06 0.02 -0.42 -0.04 1.67 1.17 1ghcA12 ARG 45 HG3 -0.08 0.00 -0.07 -0.04 1.67 1.48 1ghcA12 ARG 45 HD2 0.05 0.01 -0.05 -0.04 3.22 3.19 1ghcA12 ARG 45 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1ghcA12 ILE 46 H -0.11 0.14 0.02 -0.55 8.25 7.75 1ghcA12 ILE 46 HA -0.05 0.13 0.79 -0.75 4.18 4.30 1ghcA12 ILE 46 HB -0.09 -0.07 0.27 -0.04 1.89 1.96 1ghcA12 ILE 46 HG12 -0.04 0.23 0.13 -0.04 1.49 1.77 1ghcA12 ILE 46 HG13 -0.04 -0.05 0.07 -0.04 1.21 1.15 1ghcA12 ILE 46 HG23 -0.04 0.10 0.01 -0.04 0.93 0.96 1ghcA12 ILE 46 HD13 -0.06 -0.06 -0.10 -0.04 0.88 0.63 1ghcA12 LYS 47 H -0.05 0.56 0.23 -0.55 8.42 8.60 1ghcA12 LYS 47 HA -0.03 0.09 0.69 -0.75 4.32 4.32 1ghcA12 LYS 47 HB2 -0.02 0.06 0.11 -0.04 1.87 1.97 1ghcA12 LYS 47 HB3 -0.02 0.05 0.18 -0.04 1.79 1.97 1ghcA12 LYS 47 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.44 1ghcA12 LYS 47 HG3 -0.04 0.14 0.24 -0.04 1.46 1.76 1ghcA12 LYS 47 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 1ghcA12 LYS 47 HD3 -0.02 0.02 0.07 -0.04 1.68 1.71 1ghcA12 LYS 47 HE2 -0.02 0.02 0.08 -0.04 2.99 3.04 1ghcA12 LYS 47 HE3 -0.03 0.03 0.17 -0.04 2.99 3.12 1ghcA12 LEU 48 H -0.04 -0.17 -1.10 -0.55 8.37 6.52 1ghcA12 LEU 48 HA -0.02 0.25 0.78 -0.75 4.35 4.61 1ghcA12 LEU 48 HB2 -0.03 -0.09 -0.21 -0.04 1.64 1.27 1ghcA12 LEU 48 HB3 -0.02 0.10 -0.01 -0.04 1.64 1.67 1ghcA12 LEU 48 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1ghcA12 LEU 48 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1ghcA12 LEU 48 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1ghcA12 GLY 49 H -0.03 -0.06 -0.31 -0.55 8.43 7.47 1ghcA12 GLY 49 HA2 -0.01 0.11 0.52 -0.51 4.01 4.12 1ghcA12 GLY 49 HA3 -0.01 0.23 0.50 -0.51 4.01 4.22 1ghcA12 LEU 50 H -0.04 0.20 -0.12 -0.55 8.37 7.86 1ghcA12 LEU 50 HA -0.06 0.04 0.81 -0.75 4.35 4.39 1ghcA12 LEU 50 HB2 -0.07 -0.08 0.23 -0.04 1.64 1.68 1ghcA12 LEU 50 HB3 -0.06 0.30 0.29 -0.04 1.64 2.13 1ghcA12 LEU 50 HG -0.16 -0.17 0.15 -0.04 1.64 1.42 1ghcA12 LEU 50 HD13 -0.18 -0.03 0.04 -0.04 0.93 0.72 1ghcA12 LEU 50 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 1ghcA12 LYS 51 H -0.03 0.12 -0.35 -0.55 8.42 7.61 1ghcA12 LYS 51 HA -0.00 0.04 0.30 -0.75 4.32 3.91 1ghcA12 LYS 51 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1ghcA12 LYS 51 HB3 -0.01 0.05 -0.19 -0.04 1.79 1.60 1ghcA12 LYS 51 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1ghcA12 LYS 51 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.27 1ghcA12 LYS 51 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 1ghcA12 LYS 51 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1ghcA12 LYS 51 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1ghcA12 LYS 51 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1ghcA12 SER 52 H -0.02 -0.03 -1.26 -0.55 8.46 6.61 1ghcA12 SER 52 HA 0.00 0.09 0.71 -0.75 4.49 4.54 1ghcA12 SER 52 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 1ghcA12 SER 52 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 1ghcA12 LEU 53 H -0.03 -0.15 -0.29 -0.55 8.37 7.36 1ghcA12 LEU 53 HA -0.01 0.03 0.66 -0.75 4.35 4.27 1ghcA12 LEU 53 HB2 -0.04 0.41 0.40 -0.04 1.64 2.37 1ghcA12 LEU 53 HB3 -0.07 -0.22 0.33 -0.04 1.64 1.64 1ghcA12 LEU 53 HG -0.04 -0.14 0.04 -0.04 1.64 1.47 1ghcA12 LEU 53 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.65 1ghcA12 LEU 53 HD23 -0.01 0.05 0.20 -0.04 0.89 1.09 1ghcA12 VAL 54 H -0.07 0.22 0.16 -0.55 8.24 8.00 1ghcA12 VAL 54 HA 0.04 0.17 0.34 -0.75 4.13 3.93 1ghcA12 VAL 54 HB -0.05 0.06 0.07 -0.04 2.12 2.15 1ghcA12 VAL 54 HG13 0.34 0.01 -0.23 -0.04 0.97 1.05 1ghcA12 VAL 54 HG23 -0.48 -0.04 0.03 -0.04 0.95 0.42 1ghcA12 SER 55 H 0.02 0.15 -0.66 -0.55 8.46 7.43 1ghcA12 SER 55 HA 0.05 0.06 0.46 -0.75 4.49 4.30 1ghcA12 SER 55 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 1ghcA12 SER 55 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1ghcA12 LYS 56 H 0.01 0.21 -0.14 -0.55 8.42 7.94 1ghcA12 LYS 56 HA 0.01 -0.03 0.37 -0.75 4.32 3.92 1ghcA12 LYS 56 HB2 0.00 -0.02 0.26 -0.04 1.87 2.07 1ghcA12 LYS 56 HB3 0.01 -0.03 0.30 -0.04 1.79 2.03 1ghcA12 LYS 56 HG2 0.01 0.02 -0.08 -0.04 1.46 1.36 1ghcA12 LYS 56 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1ghcA12 LYS 56 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1ghcA12 LYS 56 HD3 0.01 -0.16 -0.15 -0.04 1.68 1.33 1ghcA12 LYS 56 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1ghcA12 LYS 56 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1ghcA12 GLY 57 H 0.02 0.23 -0.38 -0.55 8.43 7.75 1ghcA12 GLY 57 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1ghcA12 GLY 57 HA3 0.02 0.12 0.59 -0.51 4.01 4.23 1ghcA12 THR 58 H 0.01 0.14 0.05 -0.55 8.28 7.93 1ghcA12 THR 58 HA 0.01 0.07 0.40 -0.75 4.39 4.12 1ghcA12 THR 58 HB 0.00 -0.11 0.10 -0.04 4.32 4.27 1ghcA12 THR 58 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1ghcA12 LEU 59 H 0.01 0.26 -0.30 -0.55 8.37 7.80 1ghcA12 LEU 59 HA 0.05 0.07 0.72 -0.75 4.35 4.43 1ghcA12 LEU 59 HB2 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1ghcA12 LEU 59 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1ghcA12 LEU 59 HG 0.18 -0.03 -0.19 -0.04 1.64 1.56 1ghcA12 LEU 59 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1ghcA12 LEU 59 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.54 1ghcA12 VAL 60 H 0.05 0.24 -0.19 -0.55 8.24 7.79 1ghcA12 VAL 60 HA 0.07 0.25 0.39 -0.75 4.13 4.08 1ghcA12 VAL 60 HB 0.03 -0.00 -0.09 -0.04 2.12 2.02 1ghcA12 VAL 60 HG13 0.03 0.11 0.05 -0.04 0.97 1.11 1ghcA12 VAL 60 HG23 0.03 -0.02 0.08 -0.04 0.95 1.00 1ghcA12 GLN 61 H 0.09 0.33 0.20 -0.55 8.47 8.55 1ghcA12 GLN 61 HA -0.00 0.17 0.36 -0.75 4.36 4.13 1ghcA12 GLN 61 HB2 -0.28 -0.32 -0.53 -0.04 2.15 0.98 1ghcA12 GLN 61 HB3 0.25 0.02 -0.20 -0.04 2.02 2.05 1ghcA12 GLN 61 HG2 0.16 0.17 0.04 -0.04 2.40 2.73 1ghcA12 GLN 61 HG3 0.03 -0.05 -0.03 -0.04 2.39 2.30 1ghcA12 GLN 61 HE21 0.16 -0.03 -0.09 -0.04 6.97 6.97 1ghcA12 GLN 61 HE22 0.10 -0.04 -0.07 -0.04 7.69 7.64 1ghcA12 THR 62 H -0.08 0.26 -0.07 -0.55 8.28 7.84 1ghcA12 THR 62 HA -0.03 0.26 0.89 -0.75 4.39 4.76 1ghcA12 THR 62 HB -0.01 0.09 -0.07 -0.04 4.32 4.29 1ghcA12 THR 62 HG23 -0.03 0.01 0.08 -0.04 1.22 1.23 1ghcA12 LYS 63 H -0.08 0.24 -0.20 -0.55 8.42 7.83 1ghcA12 LYS 63 HA -0.05 0.24 0.69 -0.75 4.32 4.44 1ghcA12 LYS 63 HB2 -0.14 -0.13 -0.19 -0.04 1.87 1.37 1ghcA12 LYS 63 HB3 -0.14 -0.05 0.11 -0.04 1.79 1.66 1ghcA12 LYS 63 HG2 -0.06 0.03 0.01 -0.04 1.46 1.41 1ghcA12 LYS 63 HG3 -0.08 0.04 -0.04 -0.04 1.46 1.35 1ghcA12 LYS 63 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 1ghcA12 LYS 63 HD3 -0.05 0.03 -0.10 -0.04 1.68 1.52 1ghcA12 LYS 63 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1ghcA12 LYS 63 HE3 -0.10 0.00 -0.09 -0.04 2.99 2.76 1ghcA12 GLY 64 H -0.03 0.17 -0.11 -0.55 8.43 7.92 1ghcA12 GLY 64 HA2 -0.02 0.14 0.26 -0.51 4.01 3.88 1ghcA12 GLY 64 HA3 -0.01 0.02 0.38 -0.51 4.01 3.88 1ghcA12 THR 65 H -0.01 0.17 0.08 -0.55 8.28 7.97 1ghcA12 THR 65 HA -0.01 0.06 0.29 -0.75 4.39 3.98 1ghcA12 THR 65 HB -0.02 0.18 0.10 -0.04 4.32 4.54 1ghcA12 THR 65 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1ghcA12 GLY 66 H -0.01 -0.06 -0.52 -0.55 8.43 7.30 1ghcA12 GLY 66 HA2 0.00 -0.01 0.19 -0.51 4.01 3.69 1ghcA12 GLY 66 HA3 -0.00 0.08 0.34 -0.51 4.01 3.91 1ghcA12 ALA 67 H -0.01 0.29 -0.53 -0.55 8.40 7.60 1ghcA12 ALA 67 HA 0.00 0.18 0.85 -0.75 4.34 4.62 1ghcA12 ALA 67 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1ghcA12 SER 68 H -0.02 0.32 0.08 -0.55 8.46 8.29 1ghcA12 SER 68 HA 0.04 0.00 0.30 -0.75 4.49 4.08 1ghcA12 SER 68 HB2 0.09 0.10 0.26 -0.04 3.95 4.35 1ghcA12 SER 68 HB3 0.01 -0.02 -0.38 -0.04 3.93 3.50 1ghcA12 GLY 69 H -0.15 0.22 0.10 -0.55 8.43 8.05 1ghcA12 GLY 69 HA2 -0.14 -0.16 0.30 -0.51 4.01 3.50 1ghcA12 GLY 69 HA3 -0.15 0.17 0.58 -0.51 4.01 4.11 1ghcA12 SER 70 H -0.20 -0.01 -0.16 -0.55 8.46 7.54 1ghcA12 SER 70 HA -0.48 0.40 0.65 -0.75 4.49 4.30 1ghcA12 SER 70 HB2 -0.12 -0.03 0.11 -0.04 3.95 3.87 1ghcA12 SER 70 HB3 -0.12 -0.11 0.07 -0.04 3.93 3.73 1ghcA12 PHE 71 H -1.71 0.33 -0.28 -0.55 8.34 6.13 1ghcA12 PHE 71 HA 0.00 0.18 0.05 -0.75 4.62 4.10 1ghcA12 PHE 71 HB2 0.00 -0.03 -0.07 -0.04 3.15 3.01 1ghcA12 PHE 71 HB3 0.00 0.26 -0.13 -0.04 3.06 3.15 1ghcA12 PHE 71 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1ghcA12 PHE 71 HE2 0.00 -0.05 -0.17 -0.04 7.38 7.12 1ghcA12 PHE 71 HZ 0.00 -0.07 -0.06 -0.04 7.32 7.15 1ghcA12 ARG 72 H 0.07 0.44 0.35 -0.55 8.46 8.76 1ghcA12 ARG 72 HA 0.06 -0.02 0.74 -0.75 4.34 4.36 1ghcA12 ARG 72 HB2 0.01 -0.00 0.16 -0.04 1.90 2.03 1ghcA12 ARG 72 HB3 0.02 0.19 -0.01 -0.04 1.80 1.97 1ghcA12 ARG 72 HG2 0.01 0.09 0.02 -0.04 1.67 1.76 1ghcA12 ARG 72 HG3 0.02 -0.07 0.12 -0.04 1.67 1.70 1ghcA12 ARG 72 HD2 0.00 -0.24 0.06 -0.04 3.22 2.99 1ghcA12 ARG 72 HD3 -0.01 0.04 0.05 -0.04 3.22 3.27 1ghcA12 LEU 73 H 0.08 0.10 -0.02 -0.55 8.37 7.97 1ghcA12 LEU 73 HA 0.05 -0.21 0.45 -0.75 4.35 3.89 1ghcA12 LEU 73 HB2 0.05 -0.12 -0.17 -0.04 1.64 1.35 1ghcA12 LEU 73 HB3 0.03 0.21 0.45 -0.04 1.64 2.29 1ghcA12 LEU 73 HG 0.02 0.03 -0.14 -0.04 1.64 1.51 1ghcA12 LEU 73 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1ghcA12 LEU 73 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.77 1ghcA12 SER 74 H 0.04 0.04 0.41 -0.55 8.46 8.40 1ghcA12 SER 74 HA 0.02 0.09 0.44 -0.75 4.49 4.29 1ghcA12 SER 74 HB2 0.02 -0.04 -0.11 -0.04 3.95 3.78 1ghcA12 SER 74 HB3 0.01 0.18 0.14 -0.04 3.93 4.22 1ghcA12 LYS 75 H 0.01 0.02 0.11 -0.55 8.42 8.01 1ghcA12 LYS 75 HA 0.01 0.10 0.31 -0.75 4.32 3.99 1ghcA12 LYS 75 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1ghcA12 LYS 75 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1ghcA12 LYS 75 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1ghcA12 LYS 75 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1ghcA12 LYS 75 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1ghcA12 LYS 75 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1ghcA12 LYS 75 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1ghcA12 LYS 75 HE3 0.01 0.01 0.03 -0.04 2.99 2.99