============================================================================= 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 11.994 -2.514 -0.615 -99.200 -91.000 PHE 71 1.000 -5.975 -0.498 -1.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghcA13 MET 1 HA 0.00 -0.02 0.18 -0.75 4.52 3.93 1ghcA13 MET 1 HB2 0.01 -0.07 -0.00 -0.04 2.15 2.04 1ghcA13 MET 1 HB3 0.01 0.04 -0.20 -0.04 2.03 1.84 1ghcA13 MET 1 HG2 0.01 0.02 0.02 -0.04 2.63 2.63 1ghcA13 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1ghcA13 MET 1 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1ghcA13 ALA 2 H 0.01 0.12 0.05 -0.55 8.40 8.02 1ghcA13 ALA 2 HA 0.01 -0.06 0.44 -0.75 4.34 3.97 1ghcA13 ALA 2 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.34 1ghcA13 GLY 3 H 0.01 0.12 0.13 -0.55 8.43 8.14 1ghcA13 GLY 3 HA2 0.01 0.22 0.85 -0.51 4.01 4.58 1ghcA13 GLY 3 HA3 0.03 -0.04 0.28 -0.51 4.01 3.76 1ghcA13 PRO 4 HA 0.01 0.12 0.48 -0.51 4.44 4.54 1ghcA13 PRO 4 HB2 0.00 -0.04 0.18 -0.04 2.28 2.39 1ghcA13 PRO 4 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1ghcA13 PRO 4 HG2 0.01 -0.06 0.15 -0.04 2.03 2.10 1ghcA13 PRO 4 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1ghcA13 PRO 4 HD2 0.04 0.10 0.13 -0.04 3.68 3.91 1ghcA13 PRO 4 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1ghcA13 SER 5 H 0.04 0.10 0.08 -0.55 8.46 8.14 1ghcA13 SER 5 HA 0.05 0.02 0.27 -0.75 4.49 4.07 1ghcA13 SER 5 HB2 0.27 -0.06 0.06 -0.04 3.95 4.18 1ghcA13 SER 5 HB3 0.09 0.07 0.09 -0.04 3.93 4.13 1ghcA13 VAL 6 H 0.09 0.12 0.10 -0.55 8.24 7.99 1ghcA13 VAL 6 HA -0.00 -0.11 0.44 -0.75 4.13 3.70 1ghcA13 VAL 6 HB 0.07 0.08 -0.38 -0.04 2.12 1.84 1ghcA13 VAL 6 HG13 -0.02 0.06 0.08 -0.04 0.97 1.05 1ghcA13 VAL 6 HG23 -0.13 -0.00 -0.04 -0.04 0.95 0.74 1ghcA13 THR 7 H -0.00 -0.38 0.08 -0.55 8.28 7.43 1ghcA13 THR 7 HA -0.01 0.02 0.42 -0.75 4.39 4.07 1ghcA13 THR 7 HB 0.00 0.00 0.16 -0.04 4.32 4.44 1ghcA13 THR 7 HG23 -0.00 -0.09 0.02 -0.04 1.22 1.11 1ghcA13 GLU 8 H 0.01 0.36 -0.43 -0.55 8.60 8.00 1ghcA13 GLU 8 HA 0.00 0.19 0.72 -0.75 4.29 4.45 1ghcA13 GLU 8 HB2 0.01 0.58 0.09 -0.04 2.09 2.73 1ghcA13 GLU 8 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 1ghcA13 GLU 8 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1ghcA13 GLU 8 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 1ghcA13 LEU 9 H 0.01 -0.22 -0.09 -0.55 8.37 7.52 1ghcA13 LEU 9 HA 0.01 0.34 0.73 -0.75 4.35 4.68 1ghcA13 LEU 9 HB2 0.03 -0.27 0.21 -0.04 1.64 1.56 1ghcA13 LEU 9 HB3 0.02 0.11 0.01 -0.04 1.64 1.74 1ghcA13 LEU 9 HG 0.08 -0.26 0.13 -0.04 1.64 1.55 1ghcA13 LEU 9 HD13 0.06 0.08 -0.03 -0.04 0.93 1.00 1ghcA13 LEU 9 HD23 0.02 0.02 -0.36 -0.04 0.89 0.53 1ghcA13 ILE 10 H -0.01 -0.33 -0.00 -0.55 8.25 7.36 1ghcA13 ILE 10 HA -0.05 0.21 0.44 -0.75 4.18 4.03 1ghcA13 ILE 10 HB -0.03 -0.01 0.15 -0.04 1.89 1.96 1ghcA13 ILE 10 HG12 -0.03 -0.12 0.07 -0.04 1.49 1.36 1ghcA13 ILE 10 HG13 -0.03 0.01 0.08 -0.04 1.21 1.23 1ghcA13 ILE 10 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.78 1ghcA13 ILE 10 HD13 -0.06 0.13 -0.29 -0.04 0.88 0.62 1ghcA13 THR 11 H -0.02 0.18 -0.06 -0.55 8.28 7.82 1ghcA13 THR 11 HA -0.03 0.10 0.40 -0.75 4.39 4.11 1ghcA13 THR 11 HB -0.01 0.13 0.05 -0.04 4.32 4.45 1ghcA13 THR 11 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1ghcA13 LYS 12 H -0.01 -0.01 -0.75 -0.55 8.42 7.09 1ghcA13 LYS 12 HA -0.01 0.08 0.35 -0.75 4.32 3.99 1ghcA13 LYS 12 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 1ghcA13 LYS 12 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.73 1ghcA13 LYS 12 HG2 -0.00 -0.12 0.06 -0.04 1.46 1.36 1ghcA13 LYS 12 HG3 0.00 0.03 0.13 -0.04 1.46 1.58 1ghcA13 LYS 12 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1ghcA13 LYS 12 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1ghcA13 LYS 12 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1ghcA13 LYS 12 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1ghcA13 ALA 13 H -0.02 0.14 -0.87 -0.55 8.40 7.11 1ghcA13 ALA 13 HA -0.01 0.09 0.69 -0.75 4.34 4.35 1ghcA13 ALA 13 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1ghcA13 VAL 14 H -0.03 0.13 -0.28 -0.55 8.24 7.52 1ghcA13 VAL 14 HA -0.04 0.05 0.41 -0.75 4.13 3.80 1ghcA13 VAL 14 HB -0.04 -0.11 0.06 -0.04 2.12 2.00 1ghcA13 VAL 14 HG13 -0.01 -0.05 0.01 -0.04 0.97 0.87 1ghcA13 VAL 14 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1ghcA13 SER 15 H -0.01 0.25 -0.45 -0.55 8.46 7.70 1ghcA13 SER 15 HA -0.00 0.07 0.38 -0.75 4.49 4.18 1ghcA13 SER 15 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 1ghcA13 SER 15 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1ghcA13 ALA 16 H -0.01 0.13 -0.25 -0.55 8.40 7.72 1ghcA13 ALA 16 HA -0.00 0.02 0.30 -0.75 4.34 3.91 1ghcA13 ALA 16 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.45 1ghcA13 SER 17 H -0.01 0.23 -0.43 -0.55 8.46 7.71 1ghcA13 SER 17 HA 0.01 -0.00 0.18 -0.75 4.49 3.92 1ghcA13 SER 17 HB2 0.00 0.24 -0.37 -0.04 3.95 3.79 1ghcA13 SER 17 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1ghcA13 LYS 18 H 0.00 -0.04 -0.74 -0.55 8.42 7.09 1ghcA13 LYS 18 HA 0.01 0.10 0.31 -0.75 4.32 3.98 1ghcA13 LYS 18 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1ghcA13 LYS 18 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 1ghcA13 LYS 18 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1ghcA13 LYS 18 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1ghcA13 LYS 18 HD2 0.01 0.06 0.10 -0.04 1.69 1.82 1ghcA13 LYS 18 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1ghcA13 LYS 18 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1ghcA13 LYS 18 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1ghcA13 GLU 19 H 0.02 0.02 -0.55 -0.55 8.60 7.55 1ghcA13 GLU 19 HA 0.02 0.18 0.91 -0.75 4.29 4.64 1ghcA13 GLU 19 HB2 0.03 -0.03 0.03 -0.04 2.09 2.07 1ghcA13 GLU 19 HB3 0.04 -0.08 -0.17 -0.04 1.99 1.74 1ghcA13 GLU 19 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1ghcA13 GLU 19 HG3 0.02 0.04 -0.28 -0.04 2.34 2.07 1ghcA13 ARG 20 H 0.02 0.24 0.04 -0.55 8.46 8.20 1ghcA13 ARG 20 HA 0.04 0.19 0.50 -0.75 4.34 4.31 1ghcA13 ARG 20 HB2 0.02 0.07 0.10 -0.04 1.90 2.05 1ghcA13 ARG 20 HB3 0.02 -0.04 0.00 -0.04 1.80 1.74 1ghcA13 ARG 20 HG2 0.03 0.01 0.21 -0.04 1.67 1.88 1ghcA13 ARG 20 HG3 0.02 0.06 0.07 -0.04 1.67 1.78 1ghcA13 ARG 20 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1ghcA13 ARG 20 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1ghcA13 LYS 21 H 0.03 0.01 -0.64 -0.55 8.42 7.27 1ghcA13 LYS 21 HA 0.02 0.27 0.80 -0.75 4.32 4.66 1ghcA13 LYS 21 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 1ghcA13 LYS 21 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 1ghcA13 LYS 21 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1ghcA13 LYS 21 HG3 0.02 -0.09 -0.13 -0.04 1.46 1.22 1ghcA13 LYS 21 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 1ghcA13 LYS 21 HD3 0.03 0.07 -0.26 -0.04 1.68 1.48 1ghcA13 LYS 21 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ghcA13 LYS 21 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1ghcA13 GLY 22 H 0.10 0.37 -0.48 -0.55 8.43 7.88 1ghcA13 GLY 22 HA2 0.21 -0.12 0.31 -0.51 4.01 3.90 1ghcA13 GLY 22 HA3 0.09 0.21 0.79 -0.51 4.01 4.59 1ghcA13 LEU 23 H 0.30 0.09 0.10 -0.55 8.37 8.31 1ghcA13 LEU 23 HA 0.02 -0.07 0.42 -0.75 4.35 3.96 1ghcA13 LEU 23 HB2 0.03 0.15 -0.13 -0.04 1.64 1.66 1ghcA13 LEU 23 HB3 0.03 0.21 -0.05 -0.04 1.64 1.78 1ghcA13 LEU 23 HG -0.03 -0.12 0.03 -0.04 1.64 1.49 1ghcA13 LEU 23 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1ghcA13 LEU 23 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1ghcA13 SER 24 H -0.14 -0.04 0.12 -0.55 8.46 7.86 1ghcA13 SER 24 HA -0.41 0.36 0.94 -0.75 4.49 4.62 1ghcA13 SER 24 HB2 -1.32 0.13 -0.08 -0.04 3.95 2.64 1ghcA13 SER 24 HB3 -4.31 -0.08 0.10 -0.04 3.93 -0.40 1ghcA13 LEU 25 H -0.54 0.12 0.15 -0.55 8.37 7.55 1ghcA13 LEU 25 HA -0.12 0.17 0.69 -0.75 4.35 4.34 1ghcA13 LEU 25 HB2 0.23 -0.00 0.07 -0.04 1.64 1.90 1ghcA13 LEU 25 HB3 0.23 0.07 0.01 -0.04 1.64 1.91 1ghcA13 LEU 25 HG 0.00 -0.02 0.13 -0.04 1.64 1.71 1ghcA13 LEU 25 HD13 0.09 0.01 0.00 -0.04 0.93 0.99 1ghcA13 LEU 25 HD23 0.04 0.02 -0.06 -0.04 0.89 0.86 1ghcA13 ALA 26 H 0.00 -0.14 -0.28 -0.55 8.40 7.43 1ghcA13 ALA 26 HA 0.01 0.34 0.67 -0.75 4.34 4.62 1ghcA13 ALA 26 HB3 0.05 0.06 0.01 -0.04 1.41 1.48 1ghcA13 ALA 27 H 0.02 0.22 -0.04 -0.55 8.40 8.05 1ghcA13 ALA 27 HA -0.00 0.10 0.19 -0.75 4.34 3.88 1ghcA13 ALA 27 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1ghcA13 LEU 28 H -0.06 -0.30 -1.33 -0.55 8.37 6.12 1ghcA13 LEU 28 HA -0.05 0.18 0.68 -0.75 4.35 4.40 1ghcA13 LEU 28 HB2 -0.11 0.22 0.06 -0.04 1.64 1.77 1ghcA13 LEU 28 HB3 -0.19 -0.38 -0.25 -0.04 1.64 0.78 1ghcA13 LEU 28 HG -0.14 0.10 -0.23 -0.04 1.64 1.34 1ghcA13 LEU 28 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.85 1ghcA13 LEU 28 HD23 -0.19 -0.03 0.02 -0.04 0.89 0.65 1ghcA13 LYS 29 H -0.10 0.02 -0.52 -0.55 8.42 7.27 1ghcA13 LYS 29 HA -0.06 -0.03 0.69 -0.75 4.32 4.17 1ghcA13 LYS 29 HB2 -0.06 0.18 0.26 -0.04 1.87 2.21 1ghcA13 LYS 29 HB3 -0.06 -0.12 0.25 -0.04 1.79 1.82 1ghcA13 LYS 29 HG2 -0.14 0.35 0.10 -0.04 1.46 1.73 1ghcA13 LYS 29 HG3 -0.09 -0.06 0.08 -0.04 1.46 1.35 1ghcA13 LYS 29 HD2 -0.08 -0.06 0.03 -0.04 1.69 1.54 1ghcA13 LYS 29 HD3 -0.08 -0.11 0.15 -0.04 1.68 1.59 1ghcA13 LYS 29 HE2 -0.06 -0.08 0.05 -0.04 2.99 2.86 1ghcA13 LYS 29 HE3 -0.09 0.01 -0.76 -0.04 2.99 2.12 1ghcA13 LYS 30 H -0.03 0.23 -1.20 -0.55 8.42 6.87 1ghcA13 LYS 30 HA -0.01 0.12 0.66 -0.75 4.32 4.34 1ghcA13 LYS 30 HB2 -0.01 0.02 -0.32 -0.04 1.87 1.53 1ghcA13 LYS 30 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 1ghcA13 LYS 30 HG2 -0.02 -0.09 -0.74 -0.04 1.46 0.57 1ghcA13 LYS 30 HG3 0.00 -0.32 -0.26 -0.04 1.46 0.84 1ghcA13 LYS 30 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1ghcA13 LYS 30 HD3 -0.00 0.08 -0.06 -0.04 1.68 1.65 1ghcA13 LYS 30 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1ghcA13 LYS 30 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 1ghcA13 ALA 31 H -0.02 0.13 -0.17 -0.55 8.40 7.80 1ghcA13 ALA 31 HA 0.01 0.23 0.75 -0.75 4.34 4.57 1ghcA13 ALA 31 HB3 -0.01 0.09 0.08 -0.04 1.41 1.52 1ghcA13 LEU 32 H -0.01 0.17 0.03 -0.55 8.37 8.01 1ghcA13 LEU 32 HA 0.05 0.04 0.27 -0.75 4.35 3.95 1ghcA13 LEU 32 HB2 -0.04 0.02 -0.09 -0.04 1.64 1.49 1ghcA13 LEU 32 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.45 1ghcA13 LEU 32 HG -0.03 0.17 0.03 -0.04 1.64 1.76 1ghcA13 LEU 32 HD13 -0.11 0.00 0.01 -0.04 0.93 0.80 1ghcA13 LEU 32 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1ghcA13 ALA 33 H 0.04 0.04 -1.28 -0.55 8.40 6.65 1ghcA13 ALA 33 HA 0.17 -0.14 0.16 -0.75 4.34 3.78 1ghcA13 ALA 33 HB3 0.05 -0.02 -0.11 -0.04 1.41 1.29 1ghcA13 ALA 34 H 0.06 0.23 -1.05 -0.55 8.40 7.10 1ghcA13 ALA 34 HA 0.02 0.14 0.69 -0.75 4.34 4.43 1ghcA13 ALA 34 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1ghcA13 GLY 35 H 0.02 0.05 -0.66 -0.55 8.43 7.29 1ghcA13 GLY 35 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 1ghcA13 GLY 35 HA3 -0.04 0.03 0.35 -0.51 4.01 3.85 1ghcA13 GLY 36 H -0.04 0.16 0.02 -0.55 8.43 8.03 1ghcA13 GLY 36 HA2 -0.08 0.01 0.36 -0.51 4.01 3.79 1ghcA13 GLY 36 HA3 -0.21 0.18 0.70 -0.51 4.01 4.17 1ghcA13 TYR 37 H 0.05 0.28 0.16 -0.55 8.29 8.23 1ghcA13 TYR 37 HA -0.00 0.03 0.36 -0.75 4.56 4.19 1ghcA13 TYR 37 HB2 -0.01 0.09 -0.50 -0.04 3.06 2.60 1ghcA13 TYR 37 HB3 -0.01 -0.20 -0.35 -0.04 2.98 2.39 1ghcA13 TYR 37 HD2 -0.01 -0.07 0.00 -0.04 7.15 7.03 1ghcA13 TYR 37 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.73 1ghcA13 ASP 38 H 0.11 -0.09 0.09 -0.55 8.40 7.96 1ghcA13 ASP 38 HA 0.05 0.32 0.68 -0.75 4.63 4.93 1ghcA13 ASP 38 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1ghcA13 ASP 38 HB3 0.05 0.18 -0.13 -0.04 2.70 2.75 1ghcA13 VAL 39 H -0.03 0.01 -0.04 -0.55 8.24 7.63 1ghcA13 VAL 39 HA -0.08 -0.06 0.18 -0.75 4.13 3.42 1ghcA13 VAL 39 HB -0.01 0.22 -0.01 -0.04 2.12 2.28 1ghcA13 VAL 39 HG13 -0.03 0.06 0.23 -0.04 0.97 1.18 1ghcA13 VAL 39 HG23 -0.03 -0.05 -0.21 -0.04 0.95 0.62 1ghcA13 GLU 40 H -0.00 -0.32 -0.79 -0.55 8.60 6.94 1ghcA13 GLU 40 HA -0.00 0.33 0.91 -0.75 4.29 4.76 1ghcA13 GLU 40 HB2 0.01 -0.15 0.06 -0.04 2.09 1.97 1ghcA13 GLU 40 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1ghcA13 GLU 40 HG2 0.00 0.20 -0.37 -0.04 2.34 2.13 1ghcA13 GLU 40 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1ghcA13 LYS 41 H 0.02 0.21 0.08 -0.55 8.42 8.17 1ghcA13 LYS 41 HA 0.01 0.24 0.59 -0.75 4.32 4.40 1ghcA13 LYS 41 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 1ghcA13 LYS 41 HB3 0.03 0.06 0.12 -0.04 1.79 1.97 1ghcA13 LYS 41 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 1ghcA13 LYS 41 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.41 1ghcA13 LYS 41 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ghcA13 LYS 41 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 1ghcA13 LYS 41 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1ghcA13 LYS 41 HE3 0.01 0.04 -0.00 -0.04 2.99 3.01 1ghcA13 ASN 42 H 0.00 -0.17 -0.69 -0.55 8.53 7.12 1ghcA13 ASN 42 HA 0.01 0.34 0.72 -0.75 4.76 5.08 1ghcA13 ASN 42 HB2 0.03 -0.51 0.08 -0.04 2.88 2.44 1ghcA13 ASN 42 HB3 -0.11 0.15 0.19 -0.04 2.79 2.97 1ghcA13 ASN 42 HD21 0.13 0.06 -0.13 -0.04 7.03 7.04 1ghcA13 ASN 42 HD22 0.15 0.09 0.11 -0.04 7.74 8.04 1ghcA13 ASN 43 H -0.03 0.47 -0.32 -0.55 8.53 8.10 1ghcA13 ASN 43 HA -0.09 0.01 0.45 -0.75 4.76 4.37 1ghcA13 ASN 43 HB2 -0.03 0.03 0.09 -0.04 2.88 2.92 1ghcA13 ASN 43 HB3 -0.03 0.21 -0.28 -0.04 2.79 2.65 1ghcA13 ASN 43 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1ghcA13 ASN 43 HD22 -0.01 0.74 0.21 -0.04 7.74 8.64 1ghcA13 SER 44 H -0.05 0.06 -0.73 -0.55 8.46 7.19 1ghcA13 SER 44 HA -0.03 0.14 0.35 -0.75 4.49 4.19 1ghcA13 SER 44 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 1ghcA13 SER 44 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.84 1ghcA13 ARG 45 H -0.18 0.40 -0.36 -0.55 8.46 7.77 1ghcA13 ARG 45 HA -0.08 0.26 0.90 -0.75 4.34 4.67 1ghcA13 ARG 45 HB2 -0.53 0.03 0.05 -0.04 1.90 1.42 1ghcA13 ARG 45 HB3 -0.16 -0.01 0.08 -0.04 1.80 1.67 1ghcA13 ARG 45 HG2 -0.03 0.07 -0.24 -0.04 1.67 1.42 1ghcA13 ARG 45 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1ghcA13 ARG 45 HD2 0.08 0.05 -0.05 -0.04 3.22 3.26 1ghcA13 ARG 45 HD3 0.17 -0.00 -0.05 -0.04 3.22 3.30 1ghcA13 ILE 46 H -0.16 0.13 -0.18 -0.55 8.25 7.49 1ghcA13 ILE 46 HA -0.13 0.09 0.68 -0.75 4.18 4.07 1ghcA13 ILE 46 HB -0.11 -0.05 0.31 -0.04 1.89 2.01 1ghcA13 ILE 46 HG12 -0.11 -0.04 0.07 -0.04 1.49 1.37 1ghcA13 ILE 46 HG13 -0.11 0.03 0.07 -0.04 1.21 1.16 1ghcA13 ILE 46 HG23 -0.06 0.07 0.03 -0.04 0.93 0.93 1ghcA13 ILE 46 HD13 -0.33 0.04 -0.17 -0.04 0.88 0.38 1ghcA13 LYS 47 H -0.06 0.64 0.12 -0.55 8.42 8.56 1ghcA13 LYS 47 HA -0.02 0.04 0.63 -0.75 4.32 4.22 1ghcA13 LYS 47 HB2 -0.02 0.13 0.12 -0.04 1.87 2.05 1ghcA13 LYS 47 HB3 -0.01 0.04 0.19 -0.04 1.79 1.97 1ghcA13 LYS 47 HG2 0.00 0.00 0.06 -0.04 1.46 1.49 1ghcA13 LYS 47 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 1ghcA13 LYS 47 HD2 -0.01 0.01 0.05 -0.04 1.69 1.69 1ghcA13 LYS 47 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1ghcA13 LYS 47 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ghcA13 LYS 47 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1ghcA13 LEU 48 H -0.05 -0.07 -1.11 -0.55 8.37 6.59 1ghcA13 LEU 48 HA -0.02 0.25 0.83 -0.75 4.35 4.65 1ghcA13 LEU 48 HB2 -0.04 -0.01 0.18 -0.04 1.64 1.73 1ghcA13 LEU 48 HB3 -0.02 0.02 0.01 -0.04 1.64 1.60 1ghcA13 LEU 48 HG -0.02 0.10 0.10 -0.04 1.64 1.78 1ghcA13 LEU 48 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1ghcA13 LEU 48 HD23 -0.02 0.00 -0.41 -0.04 0.89 0.42 1ghcA13 GLY 49 H -0.05 0.28 -0.11 -0.55 8.43 8.00 1ghcA13 GLY 49 HA2 -0.02 0.22 0.54 -0.51 4.01 4.24 1ghcA13 GLY 49 HA3 -0.04 0.05 0.32 -0.51 4.01 3.84 1ghcA13 LEU 50 H -0.05 0.22 -0.21 -0.55 8.37 7.79 1ghcA13 LEU 50 HA -0.06 0.04 0.69 -0.75 4.35 4.27 1ghcA13 LEU 50 HB2 -0.07 0.04 0.21 -0.04 1.64 1.77 1ghcA13 LEU 50 HB3 -0.04 -0.01 0.27 -0.04 1.64 1.82 1ghcA13 LEU 50 HG -0.06 -0.09 -0.21 -0.04 1.64 1.25 1ghcA13 LEU 50 HD13 -0.21 0.02 -0.17 -0.04 0.93 0.52 1ghcA13 LEU 50 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 1ghcA13 LYS 51 H -0.01 0.11 -0.37 -0.55 8.42 7.60 1ghcA13 LYS 51 HA 0.03 -0.00 0.31 -0.75 4.32 3.90 1ghcA13 LYS 51 HB2 0.01 -0.00 0.16 -0.04 1.87 2.00 1ghcA13 LYS 51 HB3 -0.00 0.15 0.03 -0.04 1.79 1.92 1ghcA13 LYS 51 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1ghcA13 LYS 51 HG3 0.01 0.00 0.03 -0.04 1.46 1.47 1ghcA13 LYS 51 HD2 -0.00 0.06 -0.24 -0.04 1.69 1.48 1ghcA13 LYS 51 HD3 0.01 -0.03 -0.34 -0.04 1.68 1.27 1ghcA13 LYS 51 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1ghcA13 LYS 51 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1ghcA13 SER 52 H -0.01 -0.06 -1.33 -0.55 8.46 6.51 1ghcA13 SER 52 HA 0.00 0.14 0.68 -0.75 4.49 4.55 1ghcA13 SER 52 HB2 -0.00 0.11 0.00 -0.04 3.95 4.01 1ghcA13 SER 52 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 1ghcA13 LEU 53 H -0.02 0.07 -0.21 -0.55 8.37 7.66 1ghcA13 LEU 53 HA -0.01 0.10 0.61 -0.75 4.35 4.30 1ghcA13 LEU 53 HB2 -0.04 0.24 0.38 -0.04 1.64 2.17 1ghcA13 LEU 53 HB3 -0.06 -0.07 0.11 -0.04 1.64 1.58 1ghcA13 LEU 53 HG -0.04 -0.19 0.01 -0.04 1.64 1.38 1ghcA13 LEU 53 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 1ghcA13 LEU 53 HD23 -0.02 -0.00 0.09 -0.04 0.89 0.92 1ghcA13 VAL 54 H -0.03 0.24 0.08 -0.55 8.24 7.99 1ghcA13 VAL 54 HA 0.04 0.09 0.34 -0.75 4.13 3.85 1ghcA13 VAL 54 HB 0.10 -0.02 0.04 -0.04 2.12 2.20 1ghcA13 VAL 54 HG13 0.31 0.01 -0.18 -0.04 0.97 1.07 1ghcA13 VAL 54 HG23 -0.12 -0.05 -0.02 -0.04 0.95 0.71 1ghcA13 SER 55 H 0.04 0.16 -0.33 -0.55 8.46 7.79 1ghcA13 SER 55 HA 0.04 -0.02 0.28 -0.75 4.49 4.03 1ghcA13 SER 55 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 1ghcA13 SER 55 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 1ghcA13 LYS 56 H 0.01 0.21 -0.48 -0.55 8.42 7.61 1ghcA13 LYS 56 HA 0.01 -0.05 0.34 -0.75 4.32 3.87 1ghcA13 LYS 56 HB2 0.00 0.02 0.24 -0.04 1.87 2.08 1ghcA13 LYS 56 HB3 0.00 0.03 0.24 -0.04 1.79 2.02 1ghcA13 LYS 56 HG2 0.01 -0.09 -0.25 -0.04 1.46 1.08 1ghcA13 LYS 56 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1ghcA13 LYS 56 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1ghcA13 LYS 56 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 1ghcA13 LYS 56 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1ghcA13 LYS 56 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1ghcA13 GLY 57 H 0.02 0.32 -0.73 -0.55 8.43 7.49 1ghcA13 GLY 57 HA2 0.02 0.02 0.19 -0.51 4.01 3.73 1ghcA13 GLY 57 HA3 0.01 0.13 0.80 -0.51 4.01 4.45 1ghcA13 THR 58 H 0.01 0.17 -0.08 -0.55 8.28 7.83 1ghcA13 THR 58 HA 0.01 0.03 0.35 -0.75 4.39 4.03 1ghcA13 THR 58 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1ghcA13 THR 58 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.03 1ghcA13 LEU 59 H 0.00 0.14 -0.28 -0.55 8.37 7.69 1ghcA13 LEU 59 HA 0.03 0.07 0.41 -0.75 4.35 4.12 1ghcA13 LEU 59 HB2 -0.05 -0.05 -0.10 -0.04 1.64 1.41 1ghcA13 LEU 59 HB3 -0.01 -0.14 0.05 -0.04 1.64 1.50 1ghcA13 LEU 59 HG -0.01 -0.13 -0.27 -0.04 1.64 1.19 1ghcA13 LEU 59 HD13 0.03 0.04 -0.38 -0.04 0.93 0.58 1ghcA13 LEU 59 HD23 -0.19 -0.02 -0.12 -0.04 0.89 0.52 1ghcA13 VAL 60 H 0.05 0.46 -0.19 -0.55 8.24 8.02 1ghcA13 VAL 60 HA 0.07 0.07 0.41 -0.75 4.13 3.92 1ghcA13 VAL 60 HB 0.04 0.11 0.26 -0.04 2.12 2.48 1ghcA13 VAL 60 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.92 1ghcA13 VAL 60 HG23 0.03 0.01 0.12 -0.04 0.95 1.07 1ghcA13 GLN 61 H 0.07 0.21 0.12 -0.55 8.47 8.32 1ghcA13 GLN 61 HA -0.03 0.15 0.66 -0.75 4.36 4.39 1ghcA13 GLN 61 HB2 -0.45 -0.24 0.00 -0.04 2.15 1.43 1ghcA13 GLN 61 HB3 0.13 0.06 -0.10 -0.04 2.02 2.06 1ghcA13 GLN 61 HG2 0.11 0.14 -0.07 -0.04 2.40 2.53 1ghcA13 GLN 61 HG3 -0.03 0.02 -0.33 -0.04 2.39 2.01 1ghcA13 GLN 61 HE21 0.37 -0.03 -0.05 -0.04 6.97 7.22 1ghcA13 GLN 61 HE22 0.05 0.07 -0.02 -0.04 7.69 7.75 1ghcA13 THR 62 H -0.18 -0.03 -0.01 -0.55 8.28 7.50 1ghcA13 THR 62 HA -0.04 0.25 0.57 -0.75 4.39 4.41 1ghcA13 THR 62 HB -0.04 0.06 0.16 -0.04 4.32 4.46 1ghcA13 THR 62 HG23 -0.04 0.10 -0.39 -0.04 1.22 0.85 1ghcA13 LYS 63 H -0.10 0.21 -0.05 -0.55 8.42 7.93 1ghcA13 LYS 63 HA -0.09 -0.04 0.52 -0.75 4.32 3.96 1ghcA13 LYS 63 HB2 -0.17 -0.07 0.08 -0.04 1.87 1.66 1ghcA13 LYS 63 HB3 -0.06 0.10 0.19 -0.04 1.79 1.98 1ghcA13 LYS 63 HG2 -0.06 -0.05 -0.19 -0.04 1.46 1.13 1ghcA13 LYS 63 HG3 -0.11 0.18 -0.60 -0.04 1.46 0.89 1ghcA13 LYS 63 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.54 1ghcA13 LYS 63 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 1ghcA13 LYS 63 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1ghcA13 LYS 63 HE3 -0.04 -0.09 -0.18 -0.04 2.99 2.64 1ghcA13 GLY 64 H -0.04 0.31 -0.17 -0.55 8.43 7.99 1ghcA13 GLY 64 HA2 -0.02 0.17 0.42 -0.51 4.01 4.08 1ghcA13 GLY 64 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 1ghcA13 THR 65 H -0.02 0.04 0.17 -0.55 8.28 7.92 1ghcA13 THR 65 HA -0.02 0.29 0.84 -0.75 4.39 4.75 1ghcA13 THR 65 HB -0.01 -0.00 0.00 -0.04 4.32 4.27 1ghcA13 THR 65 HG23 -0.01 0.02 0.07 -0.04 1.22 1.25 1ghcA13 GLY 66 H -0.02 -0.09 0.11 -0.55 8.43 7.88 1ghcA13 GLY 66 HA2 -0.02 0.16 0.41 -0.51 4.01 4.05 1ghcA13 GLY 66 HA3 -0.02 0.00 0.30 -0.51 4.01 3.78 1ghcA13 ALA 67 H -0.03 -0.08 -0.73 -0.55 8.40 7.01 1ghcA13 ALA 67 HA -0.03 0.03 0.13 -0.75 4.34 3.72 1ghcA13 ALA 67 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1ghcA13 SER 68 H -0.05 -0.12 -0.23 -0.55 8.46 7.52 1ghcA13 SER 68 HA -0.05 0.26 0.71 -0.75 4.49 4.66 1ghcA13 SER 68 HB2 -0.05 -0.12 -0.07 -0.04 3.95 3.68 1ghcA13 SER 68 HB3 -0.06 -0.01 -0.04 -0.04 3.93 3.77 1ghcA13 GLY 69 H -0.09 0.16 -0.03 -0.55 8.43 7.92 1ghcA13 GLY 69 HA2 -0.17 -0.08 -0.06 -0.51 4.01 3.20 1ghcA13 GLY 69 HA3 -0.23 0.01 0.17 -0.51 4.01 3.45 1ghcA13 SER 70 H -0.18 0.15 -0.10 -0.55 8.46 7.78 1ghcA13 SER 70 HA -0.31 0.16 0.78 -0.75 4.49 4.37 1ghcA13 SER 70 HB2 -0.07 -0.02 0.02 -0.04 3.95 3.84 1ghcA13 SER 70 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.82 1ghcA13 PHE 71 H -1.33 0.05 -0.17 -0.55 8.34 6.34 1ghcA13 PHE 71 HA -0.00 0.29 0.34 -0.75 4.62 4.50 1ghcA13 PHE 71 HB2 -0.00 0.04 -0.33 -0.04 3.15 2.82 1ghcA13 PHE 71 HB3 -0.00 0.19 -0.46 -0.04 3.06 2.75 1ghcA13 PHE 71 HD2 -0.00 0.07 -0.05 -0.04 7.28 7.26 1ghcA13 PHE 71 HE2 -0.01 0.02 0.05 -0.04 7.38 7.41 1ghcA13 PHE 71 HZ -0.01 0.10 0.08 -0.04 7.32 7.45 1ghcA13 ARG 72 H 0.10 0.48 0.29 -0.55 8.46 8.78 1ghcA13 ARG 72 HA 0.08 0.16 0.91 -0.75 4.34 4.73 1ghcA13 ARG 72 HB2 0.04 -0.01 0.19 -0.04 1.90 2.08 1ghcA13 ARG 72 HB3 0.03 0.00 0.03 -0.04 1.80 1.83 1ghcA13 ARG 72 HG2 0.02 -0.09 0.07 -0.04 1.67 1.63 1ghcA13 ARG 72 HG3 0.04 0.27 0.11 -0.04 1.67 2.06 1ghcA13 ARG 72 HD2 0.01 -0.05 0.04 -0.04 3.22 3.17 1ghcA13 ARG 72 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1ghcA13 LEU 73 H 0.06 0.27 0.26 -0.55 8.37 8.41 1ghcA13 LEU 73 HA 0.04 -0.07 0.35 -0.75 4.35 3.91 1ghcA13 LEU 73 HB2 0.02 0.33 -0.08 -0.04 1.64 1.88 1ghcA13 LEU 73 HB3 0.02 -0.13 0.09 -0.04 1.64 1.58 1ghcA13 LEU 73 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 1ghcA13 LEU 73 HD13 0.01 0.10 -0.04 -0.04 0.93 0.96 1ghcA13 LEU 73 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1ghcA13 SER 74 H 0.02 0.03 0.22 -0.55 8.46 8.18 1ghcA13 SER 74 HA 0.02 0.30 0.62 -0.75 4.49 4.67 1ghcA13 SER 74 HB2 0.01 0.01 0.22 -0.04 3.95 4.15 1ghcA13 SER 74 HB3 0.01 -0.13 0.18 -0.04 3.93 3.95 1ghcA13 LYS 75 H 0.01 0.00 -0.12 -0.55 8.42 7.76 1ghcA13 LYS 75 HA 0.01 0.28 0.74 -0.75 4.32 4.60 1ghcA13 LYS 75 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 1ghcA13 LYS 75 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1ghcA13 LYS 75 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1ghcA13 LYS 75 HG3 0.01 0.06 0.02 -0.04 1.46 1.50 1ghcA13 LYS 75 HD2 0.01 0.20 -0.36 -0.04 1.69 1.50 1ghcA13 LYS 75 HD3 0.01 -0.09 -0.20 -0.04 1.68 1.36 1ghcA13 LYS 75 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ghcA13 LYS 75 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94