============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 0.926 -14.744 7.222 -99.200 -91.000 HIS 17 0.900 14.366 -1.581 19.115 -99.200 -91.000 PHE 19 1.000 11.112 8.427 23.367 -99.200 -91.000 TYR 22 0.840 5.880 5.447 24.934 -99.200 -91.000 TYR 37 0.840 -14.986 -6.892 14.847 -99.200 -91.000 HIS 44 0.900 -24.811 -0.272 19.576 -99.200 -91.000 PHE 56 1.000 -12.033 6.315 7.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A11 ARG 1 HA 0.02 0.02 0.13 -0.75 4.34 3.77 2g31A11 ARG 1 HB3 0.05 -0.06 0.01 -0.04 1.80 1.76 2g31A11 ARG 1 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 2g31A11 ARG 1 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2g31A11 ARG 1 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 2g31A11 ARG 1 HG2 0.02 -0.03 0.07 -0.04 1.67 1.70 2g31A11 ARG 1 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2g31A11 ILE 2 H 0.04 0.17 -0.01 -0.55 8.25 7.90 2g31A11 ILE 2 HA 0.04 0.18 0.77 -0.75 4.18 4.41 2g31A11 ILE 2 HB 0.02 0.02 0.15 -0.04 1.89 2.05 2g31A11 ILE 2 HG13 0.02 0.06 -0.13 -0.04 1.21 1.12 2g31A11 ILE 2 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 2g31A11 ILE 2 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2g31A11 ILE 2 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 2g31A11 TYR 3 H 0.17 0.38 -0.41 -0.55 8.29 7.88 2g31A11 TYR 3 HA -0.00 0.16 0.61 -0.75 4.56 4.58 2g31A11 TYR 3 HB3 0.00 0.06 0.03 -0.04 2.98 3.03 2g31A11 TYR 3 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 2g31A11 TYR 3 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2g31A11 TYR 3 HB2 0.00 0.04 -0.01 -0.04 3.06 3.05 2g31A11 LYS 4 H 0.07 0.19 -0.05 -0.55 8.42 8.08 2g31A11 LYS 4 HA -0.19 0.11 0.69 -0.75 4.32 4.17 2g31A11 LYS 4 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 2g31A11 LYS 4 HG3 0.18 0.00 0.04 -0.04 1.46 1.65 2g31A11 LYS 4 HD3 0.04 -0.03 0.04 -0.04 1.68 1.70 2g31A11 LYS 4 HE3 0.17 -0.00 -0.01 -0.04 2.99 3.11 2g31A11 LYS 4 HB2 0.02 0.07 0.22 -0.04 1.87 2.14 2g31A11 LYS 4 HG2 0.12 0.03 -0.03 -0.04 1.46 1.54 2g31A11 LYS 4 HD2 0.07 0.06 0.05 -0.04 1.69 1.82 2g31A11 LYS 4 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2g31A11 GLY 5 H -0.16 0.59 -0.21 -0.55 8.43 8.10 2g31A11 GLY 5 HA2 -0.04 0.15 0.78 -0.51 4.01 4.39 2g31A11 GLY 5 HA3 -0.05 0.17 0.25 -0.51 4.01 3.87 2g31A11 VAL 6 H -0.10 0.04 -0.10 -0.55 8.24 7.53 2g31A11 VAL 6 HA -0.05 0.25 0.96 -0.75 4.13 4.54 2g31A11 VAL 6 HB -0.06 0.05 0.02 -0.04 2.12 2.09 2g31A11 VAL 6 HG13 -0.08 0.04 -0.01 -0.04 0.97 0.88 2g31A11 VAL 6 HG23 -0.15 0.01 0.08 -0.04 0.95 0.84 2g31A11 ILE 7 H -0.05 0.04 -0.00 -0.55 8.25 7.69 2g31A11 ILE 7 HA -0.02 0.19 0.55 -0.75 4.18 4.15 2g31A11 ILE 7 HB -0.01 0.09 0.06 -0.04 1.89 1.98 2g31A11 ILE 7 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.20 2g31A11 ILE 7 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 2g31A11 ILE 7 HD13 -0.02 -0.06 0.01 -0.04 0.88 0.76 2g31A11 ILE 7 HG12 -0.01 0.05 -0.35 -0.04 1.49 1.14 2g31A11 GLN 8 H -0.02 0.03 -0.28 -0.55 8.47 7.65 2g31A11 GLN 8 HA 0.00 0.19 0.47 -0.75 4.36 4.26 2g31A11 GLN 8 HB3 -0.00 0.04 -0.05 -0.04 2.02 1.97 2g31A11 GLN 8 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2g31A11 GLN 8 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 2g31A11 GLN 8 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2g31A11 GLN 8 HB2 -0.01 0.10 0.10 -0.04 2.15 2.31 2g31A11 GLN 8 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 2g31A11 ALA 9 H -0.01 0.12 -0.39 -0.55 8.40 7.56 2g31A11 ALA 9 HA 0.01 0.09 0.50 -0.75 4.34 4.18 2g31A11 ALA 9 HB3 -0.01 0.07 0.08 -0.04 1.41 1.52 2g31A11 ILE 10 H -0.02 0.48 -0.13 -0.55 8.25 8.04 2g31A11 ILE 10 HA -0.01 0.03 0.30 -0.75 4.18 3.74 2g31A11 ILE 10 HB -0.02 0.04 0.14 -0.04 1.89 2.01 2g31A11 ILE 10 HG13 -0.02 -0.03 0.17 -0.04 1.21 1.29 2g31A11 ILE 10 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 2g31A11 ILE 10 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 2g31A11 ILE 10 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.45 2g31A11 GLN 11 H -0.01 0.06 -1.18 -0.55 8.47 6.79 2g31A11 GLN 11 HA -0.02 0.11 0.49 -0.75 4.36 4.19 2g31A11 GLN 11 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 2g31A11 GLN 11 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.32 2g31A11 GLN 11 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2g31A11 GLN 11 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2g31A11 GLN 11 HB2 -0.00 0.13 0.16 -0.04 2.15 2.40 2g31A11 GLN 11 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2g31A11 LYS 12 H -0.00 0.37 -0.01 -0.55 8.42 8.23 2g31A11 LYS 12 HA -0.11 0.06 0.47 -0.75 4.32 3.98 2g31A11 LYS 12 HB3 0.06 -0.08 0.00 -0.04 1.79 1.74 2g31A11 LYS 12 HG3 0.18 -0.01 0.02 -0.04 1.46 1.61 2g31A11 LYS 12 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 2g31A11 LYS 12 HE3 0.03 -0.09 -0.14 -0.04 2.99 2.75 2g31A11 LYS 12 HB2 0.04 0.11 0.26 -0.04 1.87 2.24 2g31A11 LYS 12 HG2 0.27 -0.07 -0.03 -0.04 1.46 1.59 2g31A11 LYS 12 HD2 0.06 0.18 0.06 -0.04 1.69 1.95 2g31A11 LYS 12 HE2 0.18 -0.02 -0.05 -0.04 2.99 3.06 2g31A11 SER 13 H -0.01 0.73 -0.01 -0.55 8.46 8.62 2g31A11 SER 13 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 2g31A11 SER 13 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2g31A11 SER 13 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.85 2g31A11 ASP 14 H -0.03 0.12 -0.77 -0.55 8.40 7.16 2g31A11 ASP 14 HA -0.03 0.07 0.56 -0.75 4.63 4.49 2g31A11 ASP 14 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 2g31A11 ASP 14 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 2g31A11 GLU 15 H -0.09 0.37 -0.12 -0.55 8.60 8.22 2g31A11 GLU 15 HA -0.08 0.05 0.57 -0.75 4.29 4.08 2g31A11 GLU 15 HB3 -0.25 -0.06 -0.04 -0.04 1.99 1.60 2g31A11 GLU 15 HG3 -0.08 -0.06 -0.06 -0.04 2.34 2.10 2g31A11 GLU 15 HB2 -0.27 -0.10 0.18 -0.04 2.09 1.86 2g31A11 GLU 15 HG2 -0.06 -0.03 -0.00 -0.04 2.34 2.20 2g31A11 GLY 16 H -0.13 0.91 0.05 -0.55 8.43 8.71 2g31A11 GLY 16 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.75 2g31A11 GLY 16 HA3 -0.04 0.12 0.47 -0.51 4.01 4.05 2g31A11 HIS 17 H 0.05 0.04 0.12 -0.55 8.41 8.08 2g31A11 HIS 17 HA 0.03 0.32 0.85 -0.75 4.63 5.08 2g31A11 HIS 17 HB3 0.05 -0.25 0.06 -0.04 3.20 3.01 2g31A11 HIS 17 HD2 0.03 0.10 0.03 -0.04 6.97 7.08 2g31A11 HIS 17 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2g31A11 HIS 17 HB2 0.04 -0.06 0.06 -0.04 3.26 3.26 2g31A11 PRO 18 HA 0.07 0.23 0.56 -0.51 4.44 4.79 2g31A11 PRO 18 HB3 0.10 0.13 0.11 -0.04 2.02 2.32 2g31A11 PRO 18 HG3 0.09 0.16 0.13 -0.04 2.03 2.37 2g31A11 PRO 18 HD3 0.22 0.30 0.25 -0.04 3.65 4.39 2g31A11 PRO 18 HB2 0.20 0.04 0.13 -0.04 2.28 2.60 2g31A11 PRO 18 HG2 0.09 -0.07 0.20 -0.04 2.03 2.21 2g31A11 PRO 18 HD2 0.12 -0.07 0.24 -0.04 3.68 3.93 2g31A11 PHE 19 H 0.23 0.10 0.18 -0.55 8.34 8.29 2g31A11 PHE 19 HA 0.00 0.26 0.86 -0.75 4.62 4.99 2g31A11 PHE 19 HB3 0.01 0.05 -0.07 -0.04 3.06 3.01 2g31A11 PHE 19 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.12 2g31A11 PHE 19 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 2g31A11 PHE 19 HZ -0.08 0.02 -0.01 -0.04 7.32 7.21 2g31A11 PHE 19 HB2 -0.02 -0.01 0.12 -0.04 3.15 3.20 2g31A11 ARG 20 H 0.11 0.04 0.07 -0.55 8.46 8.13 2g31A11 ARG 20 HA 0.06 0.15 0.36 -0.75 4.34 4.15 2g31A11 ARG 20 HB3 -0.12 0.06 -0.06 -0.04 1.80 1.64 2g31A11 ARG 20 HG3 -0.05 0.03 0.06 -0.04 1.67 1.67 2g31A11 ARG 20 HD3 -0.29 0.01 0.08 -0.04 3.22 2.98 2g31A11 ARG 20 HB2 -0.22 -0.05 0.14 -0.04 1.90 1.73 2g31A11 ARG 20 HG2 -0.19 0.06 0.03 -0.04 1.67 1.53 2g31A11 ARG 20 HD2 -0.06 -0.06 0.07 -0.04 3.22 3.13 2g31A11 ALA 21 H 0.17 0.07 -0.42 -0.55 8.40 7.68 2g31A11 ALA 21 HA 0.11 0.04 0.36 -0.75 4.34 4.11 2g31A11 ALA 21 HB3 0.11 0.06 -0.03 -0.04 1.41 1.51 2g31A11 TYR 22 H 0.16 0.20 -0.35 -0.55 8.29 7.76 2g31A11 TYR 22 HA -0.06 0.02 0.29 -0.75 4.56 4.06 2g31A11 TYR 22 HB3 -0.12 0.14 -0.00 -0.04 2.98 2.96 2g31A11 TYR 22 HD2 -0.15 -0.00 0.01 -0.04 7.15 6.97 2g31A11 TYR 22 HE2 -0.09 0.01 0.01 -0.04 6.85 6.73 2g31A11 TYR 22 HB2 -0.20 0.04 0.16 -0.04 3.06 3.02 2g31A11 LEU 23 H 0.10 0.25 -0.97 -0.55 8.37 7.21 2g31A11 LEU 23 HA -0.01 0.10 0.63 -0.75 4.35 4.32 2g31A11 LEU 23 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 2g31A11 LEU 23 HG 0.06 -0.02 0.01 -0.04 1.64 1.65 2g31A11 LEU 23 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2g31A11 LEU 23 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 2g31A11 LEU 23 HB2 0.08 0.16 0.18 -0.04 1.64 2.02 2g31A11 GLU 24 H 0.04 0.41 0.24 -0.55 8.60 8.75 2g31A11 GLU 24 HA 0.01 0.04 0.43 -0.75 4.29 4.01 2g31A11 GLU 24 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2g31A11 GLU 24 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 2g31A11 GLU 24 HB2 0.05 0.06 0.18 -0.04 2.09 2.35 2g31A11 GLU 24 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2g31A11 SER 25 H -0.01 0.94 -0.33 -0.55 8.46 8.52 2g31A11 SER 25 HA -0.02 0.00 0.41 -0.75 4.49 4.13 2g31A11 SER 25 HB3 -0.08 0.11 -0.04 -0.04 3.93 3.88 2g31A11 SER 25 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.77 2g31A11 GLU 26 H -0.11 0.46 -0.14 -0.55 8.60 8.26 2g31A11 GLU 26 HA -0.09 0.00 0.38 -0.75 4.29 3.82 2g31A11 GLU 26 HB3 -0.07 0.01 0.02 -0.04 1.99 1.90 2g31A11 GLU 26 HG3 -0.11 -0.05 0.09 -0.04 2.34 2.24 2g31A11 GLU 26 HB2 -0.13 0.20 0.26 -0.04 2.09 2.37 2g31A11 GLU 26 HG2 -0.13 0.01 0.06 -0.04 2.34 2.24 2g31A11 VAL 27 H -0.04 0.23 -0.72 -0.55 8.24 7.16 2g31A11 VAL 27 HA -0.02 0.12 0.62 -0.75 4.13 4.09 2g31A11 VAL 27 HB -0.01 0.12 0.21 -0.04 2.12 2.39 2g31A11 VAL 27 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.86 2g31A11 VAL 27 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 2g31A11 ALA 28 H -0.02 0.66 0.15 -0.55 8.40 8.64 2g31A11 ALA 28 HA -0.02 0.03 0.53 -0.75 4.34 4.12 2g31A11 ALA 28 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 2g31A11 ILE 29 H -0.03 0.95 -0.01 -0.55 8.25 8.61 2g31A11 ILE 29 HA -0.02 0.02 0.39 -0.75 4.18 3.81 2g31A11 ILE 29 HB -0.04 0.20 0.07 -0.04 1.89 2.07 2g31A11 ILE 29 HG13 -0.04 -0.00 -0.02 -0.04 1.21 1.11 2g31A11 ILE 29 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.75 2g31A11 ILE 29 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2g31A11 ILE 29 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.44 2g31A11 SER 30 H -0.02 0.27 -0.70 -0.55 8.46 7.46 2g31A11 SER 30 HA -0.01 0.04 0.59 -0.75 4.49 4.35 2g31A11 SER 30 HB3 -0.01 -0.12 0.08 -0.04 3.93 3.84 2g31A11 SER 30 HB2 -0.02 0.19 0.19 -0.04 3.95 4.27 2g31A11 GLU 31 H -0.01 0.44 -0.10 -0.55 8.60 8.38 2g31A11 GLU 31 HA -0.01 -0.01 0.37 -0.75 4.29 3.90 2g31A11 GLU 31 HB3 -0.01 0.24 0.21 -0.04 1.99 2.39 2g31A11 GLU 31 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.35 2g31A11 GLU 31 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 2g31A11 GLU 31 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.16 2g31A11 GLU 32 H -0.00 0.30 -0.77 -0.55 8.60 7.57 2g31A11 GLU 32 HA 0.01 0.09 0.58 -0.75 4.29 4.22 2g31A11 GLU 32 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 2g31A11 GLU 32 HG3 0.00 0.02 -0.01 -0.04 2.34 2.30 2g31A11 GLU 32 HB2 -0.00 0.14 0.07 -0.04 2.09 2.26 2g31A11 GLU 32 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2g31A11 LEU 33 H 0.01 0.46 -0.11 -0.55 8.37 8.19 2g31A11 LEU 33 HA 0.03 0.03 0.47 -0.75 4.35 4.13 2g31A11 LEU 33 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 2g31A11 LEU 33 HG 0.01 0.01 0.08 -0.04 1.64 1.69 2g31A11 LEU 33 HD13 0.02 0.01 -0.02 -0.04 0.93 0.91 2g31A11 LEU 33 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 2g31A11 LEU 33 HB2 0.01 0.22 0.34 -0.04 1.64 2.17 2g31A11 VAL 34 H 0.02 0.46 -0.10 -0.55 8.24 8.07 2g31A11 VAL 34 HA 0.02 -0.01 0.39 -0.75 4.13 3.78 2g31A11 VAL 34 HB -0.02 -0.01 0.08 -0.04 2.12 2.14 2g31A11 VAL 34 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 2g31A11 VAL 34 HG23 -0.11 -0.00 0.03 -0.04 0.95 0.83 2g31A11 GLN 35 H 0.05 0.20 -0.70 -0.55 8.47 7.47 2g31A11 GLN 35 HA 0.15 0.09 0.61 -0.75 4.36 4.46 2g31A11 GLN 35 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 2g31A11 GLN 35 HG3 0.08 -0.04 0.12 -0.04 2.39 2.51 2g31A11 GLN 35 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 2g31A11 GLN 35 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2g31A11 GLN 35 HB2 0.04 0.14 0.18 -0.04 2.15 2.47 2g31A11 GLN 35 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 2g31A11 LYS 36 H 0.07 0.46 -0.08 -0.55 8.42 8.32 2g31A11 LYS 36 HA 0.02 0.05 0.49 -0.75 4.32 4.13 2g31A11 LYS 36 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 2g31A11 LYS 36 HG3 0.00 -0.08 0.12 -0.04 1.46 1.46 2g31A11 LYS 36 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2g31A11 LYS 36 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2g31A11 LYS 36 HB2 0.03 0.18 0.20 -0.04 1.87 2.24 2g31A11 LYS 36 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 2g31A11 LYS 36 HD2 0.01 0.07 -0.00 -0.04 1.69 1.73 2g31A11 LYS 36 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2g31A11 TYR 37 H 0.23 0.38 -0.49 -0.55 8.29 7.86 2g31A11 TYR 37 HA 0.00 -0.14 0.41 -0.75 4.56 4.08 2g31A11 TYR 37 HB3 0.01 0.27 0.15 -0.04 2.98 3.37 2g31A11 TYR 37 HD2 0.01 0.01 0.09 -0.04 7.15 7.22 2g31A11 TYR 37 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 2g31A11 TYR 37 HB2 0.01 -0.07 0.15 -0.04 3.06 3.11 2g31A11 SER 38 H -0.05 0.37 -0.27 -0.55 8.46 7.97 2g31A11 SER 38 HA -1.04 0.04 0.36 -0.75 4.49 3.10 2g31A11 SER 38 HB3 -0.11 0.03 0.01 -0.04 3.93 3.82 2g31A11 SER 38 HB2 -0.04 0.09 0.17 -0.04 3.95 4.14 2g31A11 ASN 39 H -0.11 0.24 -0.33 -0.55 8.53 7.79 2g31A11 ASN 39 HA -0.09 0.13 0.60 -0.75 4.76 4.64 2g31A11 ASN 39 HB3 -0.04 -0.01 -0.04 -0.04 2.79 2.66 2g31A11 ASN 39 HD21 -0.02 0.03 0.02 -0.04 7.03 7.01 2g31A11 ASN 39 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.67 2g31A11 ASN 39 HB2 -0.04 0.04 0.17 -0.04 2.88 3.01 2g31A11 SER 40 H -0.07 0.92 0.15 -0.55 8.46 8.92 2g31A11 SER 40 HA -0.05 0.11 0.39 -0.75 4.49 4.19 2g31A11 SER 40 HB3 -0.00 -0.23 -0.40 -0.04 3.93 3.26 2g31A11 SER 40 HB2 0.01 -0.05 0.02 -0.04 3.95 3.90 2g31A11 ALA 41 H -0.18 1.03 -0.17 -0.55 8.40 8.53 2g31A11 ALA 41 HA -0.05 -0.24 0.38 -0.75 4.34 3.67 2g31A11 ALA 41 HB3 -0.22 0.10 0.06 -0.04 1.41 1.31 2g31A11 LEU 42 H -0.10 0.41 -0.90 -0.55 8.37 7.23 2g31A11 LEU 42 HA -0.07 0.01 0.33 -0.75 4.35 3.86 2g31A11 LEU 42 HB3 -0.07 0.19 0.19 -0.04 1.64 1.90 2g31A11 LEU 42 HG -0.08 -0.04 0.06 -0.04 1.64 1.54 2g31A11 LEU 42 HD13 -0.08 -0.03 -0.24 -0.04 0.93 0.53 2g31A11 LEU 42 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 2g31A11 LEU 42 HB2 -0.06 -0.07 0.13 -0.04 1.64 1.59 2g31A11 GLY 43 H -0.13 0.44 -0.56 -0.55 8.43 7.63 2g31A11 GLY 43 HA2 -0.37 0.16 0.63 -0.51 4.01 3.92 2g31A11 GLY 43 HA3 -0.31 0.00 0.33 -0.51 4.01 3.52 2g31A11 HIS 44 H -0.10 0.53 0.08 -0.55 8.41 8.38 2g31A11 HIS 44 HA 0.01 -0.01 0.34 -0.75 4.63 4.21 2g31A11 HIS 44 HB3 0.00 0.05 0.08 -0.04 3.20 3.30 2g31A11 HIS 44 HD2 -0.00 0.03 -0.08 -0.04 6.97 6.87 2g31A11 HIS 44 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.63 2g31A11 HIS 44 HB2 0.01 -0.04 0.19 -0.04 3.26 3.37 2g31A11 VAL 45 H -0.06 0.36 -0.72 -0.55 8.24 7.27 2g31A11 VAL 45 HA 0.04 0.18 0.66 -0.75 4.13 4.25 2g31A11 VAL 45 HB -0.04 0.07 0.12 -0.04 2.12 2.23 2g31A11 VAL 45 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2g31A11 VAL 45 HG23 -0.08 0.01 0.03 -0.04 0.95 0.87 2g31A11 ASN 46 H 0.03 0.19 -0.46 -0.55 8.53 7.75 2g31A11 ASN 46 HA 0.09 0.08 0.31 -0.75 4.76 4.48 2g31A11 ASN 46 HB3 0.09 0.22 0.23 -0.04 2.79 3.29 2g31A11 ASN 46 HD21 -0.01 0.13 -0.03 -0.04 7.03 7.08 2g31A11 ASN 46 HD22 0.08 0.06 0.00 -0.04 7.74 7.84 2g31A11 ASN 46 HB2 0.36 0.07 0.09 -0.04 2.88 3.36 2g31A11 CYS 47 H 0.08 0.25 -0.93 -0.55 8.50 7.35 2g31A11 CYS 47 HA 0.06 -0.16 0.61 -0.75 4.58 4.33 2g31A11 CYS 47 HB3 0.06 0.25 -0.04 -0.04 2.97 3.19 2g31A11 CYS 47 HB2 0.07 -0.00 -0.13 -0.04 2.97 2.86 2g31A11 THR 48 H 0.06 0.28 -0.15 -0.55 8.28 7.92 2g31A11 THR 48 HA 0.03 0.14 0.63 -0.75 4.39 4.43 2g31A11 THR 48 HB 0.04 0.05 0.20 -0.04 4.32 4.57 2g31A11 THR 48 HG23 0.03 -0.00 0.06 -0.04 1.22 1.26 2g31A11 ILE 49 H 0.04 0.29 -0.19 -0.55 8.25 7.85 2g31A11 ILE 49 HA 0.02 0.20 0.66 -0.75 4.18 4.31 2g31A11 ILE 49 HB 0.03 0.01 0.00 -0.04 1.89 1.89 2g31A11 ILE 49 HG13 0.07 -0.06 0.13 -0.04 1.21 1.31 2g31A11 ILE 49 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2g31A11 ILE 49 HD13 0.07 0.06 -0.20 -0.04 0.88 0.77 2g31A11 ILE 49 HG12 0.07 -0.05 -0.10 -0.04 1.49 1.37 2g31A11 LYS 50 H 0.05 0.40 -0.12 -0.55 8.42 8.20 2g31A11 LYS 50 HA 0.03 0.02 0.39 -0.75 4.32 4.01 2g31A11 LYS 50 HB3 0.05 0.45 0.20 -0.04 1.79 2.46 2g31A11 LYS 50 HG3 0.03 -0.09 -0.11 -0.04 1.46 1.25 2g31A11 LYS 50 HD3 0.04 0.08 -0.05 -0.04 1.68 1.71 2g31A11 LYS 50 HE3 0.00 -0.05 -0.23 -0.04 2.99 2.67 2g31A11 LYS 50 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2g31A11 LYS 50 HG2 0.04 -0.34 -0.29 -0.04 1.46 0.83 2g31A11 LYS 50 HD2 0.03 -0.26 0.07 -0.04 1.69 1.50 2g31A11 LYS 50 HE2 0.04 -0.15 -0.43 -0.04 2.99 2.41 2g31A11 GLU 51 H 0.03 0.19 -0.77 -0.55 8.60 7.51 2g31A11 GLU 51 HA 0.03 -0.04 0.24 -0.75 4.29 3.76 2g31A11 GLU 51 HB3 0.02 0.11 -0.10 -0.04 1.99 1.99 2g31A11 GLU 51 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2g31A11 GLU 51 HB2 0.02 0.15 0.11 -0.04 2.09 2.33 2g31A11 GLU 51 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2g31A11 LEU 52 H 0.02 0.23 -0.66 -0.55 8.37 7.42 2g31A11 LEU 52 HA 0.02 0.19 0.69 -0.75 4.35 4.49 2g31A11 LEU 52 HB3 0.01 -0.03 0.03 -0.04 1.64 1.62 2g31A11 LEU 52 HG 0.01 -0.03 -0.01 -0.04 1.64 1.56 2g31A11 LEU 52 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2g31A11 LEU 52 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 2g31A11 LEU 52 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 2g31A11 ARG 53 H 0.02 0.20 0.08 -0.55 8.46 8.20 2g31A11 ARG 53 HA 0.00 0.04 0.35 -0.75 4.34 3.97 2g31A11 ARG 53 HB3 0.02 -0.22 0.17 -0.04 1.80 1.73 2g31A11 ARG 53 HG3 0.01 0.03 0.10 -0.04 1.67 1.76 2g31A11 ARG 53 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.10 2g31A11 ARG 53 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 2g31A11 ARG 53 HG2 0.00 0.07 -0.03 -0.04 1.67 1.67 2g31A11 ARG 53 HD2 0.01 0.08 -0.25 -0.04 3.22 3.01 2g31A11 ARG 54 H 0.03 -0.02 0.04 -0.55 8.46 7.95 2g31A11 ARG 54 HA 0.02 0.23 0.82 -0.75 4.34 4.66 2g31A11 ARG 54 HB3 0.07 -0.47 0.11 -0.04 1.80 1.46 2g31A11 ARG 54 HG3 0.03 0.11 0.00 -0.04 1.67 1.78 2g31A11 ARG 54 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2g31A11 ARG 54 HB2 0.02 -0.02 0.10 -0.04 1.90 1.97 2g31A11 ARG 54 HG2 0.05 -0.08 0.01 -0.04 1.67 1.61 2g31A11 ARG 54 HD2 0.00 0.01 -0.07 -0.04 3.22 3.11 2g31A11 LEU 55 H 0.06 0.20 -0.10 -0.55 8.37 7.98 2g31A11 LEU 55 HA 0.06 -0.06 0.23 -0.75 4.35 3.83 2g31A11 LEU 55 HB3 0.10 0.07 0.36 -0.04 1.64 2.13 2g31A11 LEU 55 HG 0.05 -0.10 0.23 -0.04 1.64 1.77 2g31A11 LEU 55 HD13 0.03 -0.06 0.11 -0.04 0.93 0.97 2g31A11 LEU 55 HD23 0.10 -0.05 0.13 -0.04 0.89 1.03 2g31A11 LEU 55 HB2 0.05 0.15 -0.40 -0.04 1.64 1.40 2g31A11 PHE 56 H 0.14 -0.26 -0.15 -0.55 8.34 7.51 2g31A11 PHE 56 HA -0.00 0.23 0.62 -0.75 4.62 4.71 2g31A11 PHE 56 HB3 -0.01 -0.03 -0.14 -0.04 3.06 2.83 2g31A11 PHE 56 HD2 -0.01 0.10 -0.08 -0.04 7.28 7.26 2g31A11 PHE 56 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2g31A11 PHE 56 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2g31A11 PHE 56 HB2 -0.01 0.11 -0.42 -0.04 3.15 2.79 2g31A11 LEU 57 H 0.13 0.03 0.03 -0.55 8.37 8.01 2g31A11 LEU 57 HA 0.05 0.13 0.23 -0.75 4.35 4.01 2g31A11 LEU 57 HB3 -0.01 -0.04 -0.19 -0.04 1.64 1.37 2g31A11 LEU 57 HG -0.04 0.05 -0.02 -0.04 1.64 1.58 2g31A11 LEU 57 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2g31A11 LEU 57 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 2g31A11 LEU 57 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 2g31A11 VAL 58 H 0.01 -0.13 -0.86 -0.55 8.24 6.71 2g31A11 VAL 58 HA -0.00 -0.03 0.22 -0.75 4.13 3.57 2g31A11 VAL 58 HB -0.07 0.19 -0.16 -0.04 2.12 2.04 2g31A11 VAL 58 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 2g31A11 VAL 58 HG23 -0.11 -0.03 -0.08 -0.04 0.95 0.70 2g31A11 ASP 59 H 0.05 0.07 -0.27 -0.55 8.40 7.70 2g31A11 ASP 59 HA 0.15 -0.12 -0.05 -0.75 4.63 3.86 2g31A11 ASP 59 HB3 0.06 0.29 0.30 -0.04 2.70 3.31 2g31A11 ASP 59 HB2 0.07 -0.08 -0.32 -0.04 2.71 2.34 2g31A11 ASP 60 H 0.02 0.98 -0.05 -0.55 8.40 8.80 2g31A11 ASP 60 HA -0.01 0.11 0.20 -0.75 4.63 4.18 2g31A11 ASP 60 HB3 -0.24 0.13 0.14 -0.04 2.70 2.70 2g31A11 ASP 60 HB2 -0.08 -0.07 -0.37 -0.04 2.71 2.15