============================================================================= 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 8.035 -22.758 19.161 -99.200 -91.000 HIS 17 0.900 9.130 0.132 26.716 -99.200 -91.000 PHE 19 1.000 12.309 8.648 22.866 -99.200 -91.000 TYR 22 0.840 7.826 4.741 25.068 -99.200 -91.000 TYR 37 0.840 -15.674 -6.115 14.290 -99.200 -91.000 HIS 44 0.900 -24.830 0.155 17.815 -99.200 -91.000 PHE 56 1.000 -11.268 5.500 6.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A12 ARG 1 HA -0.02 0.01 0.13 -0.75 4.34 3.71 2g31A12 ARG 1 HB3 0.00 -0.04 -0.06 -0.04 1.80 1.66 2g31A12 ARG 1 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.62 2g31A12 ARG 1 HD3 -0.00 0.00 -0.20 -0.04 3.22 2.98 2g31A12 ARG 1 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2g31A12 ARG 1 HG2 -0.02 0.02 0.05 -0.04 1.67 1.69 2g31A12 ARG 1 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 2g31A12 ILE 2 H 0.02 0.10 0.05 -0.55 8.25 7.88 2g31A12 ILE 2 HA 0.03 0.14 0.56 -0.75 4.18 4.15 2g31A12 ILE 2 HB 0.06 -0.17 0.16 -0.04 1.89 1.91 2g31A12 ILE 2 HG13 0.03 0.01 0.01 -0.04 1.21 1.21 2g31A12 ILE 2 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.92 2g31A12 ILE 2 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2g31A12 ILE 2 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 2g31A12 TYR 3 H 0.10 -0.08 0.07 -0.55 8.29 7.83 2g31A12 TYR 3 HA 0.00 0.17 0.42 -0.75 4.56 4.40 2g31A12 TYR 3 HB3 0.00 -0.08 -0.07 -0.04 2.98 2.79 2g31A12 TYR 3 HD2 0.00 -0.01 0.00 -0.04 7.15 7.10 2g31A12 TYR 3 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 2g31A12 TYR 3 HB2 0.00 -0.03 -0.49 -0.04 3.06 2.51 2g31A12 LYS 4 H 0.13 -0.01 0.11 -0.55 8.42 8.09 2g31A12 LYS 4 HA 0.09 0.26 0.87 -0.75 4.32 4.78 2g31A12 LYS 4 HB3 0.06 0.13 0.07 -0.04 1.79 2.01 2g31A12 LYS 4 HG3 0.03 -0.04 0.09 -0.04 1.46 1.50 2g31A12 LYS 4 HD3 0.06 -0.01 0.05 -0.04 1.68 1.74 2g31A12 LYS 4 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2g31A12 LYS 4 HB2 0.04 -0.21 0.24 -0.04 1.87 1.90 2g31A12 LYS 4 HG2 0.05 0.10 -0.01 -0.04 1.46 1.56 2g31A12 LYS 4 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 2g31A12 LYS 4 HE2 0.04 0.06 0.01 -0.04 2.99 3.06 2g31A12 GLY 5 H 0.03 0.01 0.18 -0.55 8.43 8.11 2g31A12 GLY 5 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 2g31A12 GLY 5 HA3 0.02 0.39 0.86 -0.51 4.01 4.77 2g31A12 VAL 6 H 0.03 0.04 -0.04 -0.55 8.24 7.71 2g31A12 VAL 6 HA 0.01 0.27 0.94 -0.75 4.13 4.60 2g31A12 VAL 6 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2g31A12 VAL 6 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2g31A12 VAL 6 HG23 0.01 0.07 -0.15 -0.04 0.95 0.84 2g31A12 ILE 7 H 0.02 0.04 0.16 -0.55 8.25 7.92 2g31A12 ILE 7 HA 0.01 0.19 0.41 -0.75 4.18 4.03 2g31A12 ILE 7 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 2g31A12 ILE 7 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 2g31A12 ILE 7 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 2g31A12 ILE 7 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 2g31A12 ILE 7 HG12 0.03 -0.08 0.11 -0.04 1.49 1.50 2g31A12 GLN 8 H 0.02 -0.12 -0.44 -0.55 8.47 7.38 2g31A12 GLN 8 HA 0.02 0.19 0.47 -0.75 4.36 4.28 2g31A12 GLN 8 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 2g31A12 GLN 8 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 2g31A12 GLN 8 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2g31A12 GLN 8 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 2g31A12 GLN 8 HB2 0.02 -0.14 0.04 -0.04 2.15 2.03 2g31A12 GLN 8 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 2g31A12 ALA 9 H 0.01 0.14 -0.26 -0.55 8.40 7.75 2g31A12 ALA 9 HA 0.02 0.07 0.48 -0.75 4.34 4.15 2g31A12 ALA 9 HB3 -0.00 0.08 0.13 -0.04 1.41 1.57 2g31A12 ILE 10 H 0.01 0.74 -0.01 -0.55 8.25 8.44 2g31A12 ILE 10 HA -0.00 0.03 0.29 -0.75 4.18 3.75 2g31A12 ILE 10 HB 0.01 -0.00 0.04 -0.04 1.89 1.90 2g31A12 ILE 10 HG13 0.00 -0.06 -0.06 -0.04 1.21 1.05 2g31A12 ILE 10 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 2g31A12 ILE 10 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 2g31A12 ILE 10 HG12 0.00 0.05 0.12 -0.04 1.49 1.62 2g31A12 GLN 11 H 0.02 0.09 -1.11 -0.55 8.47 6.92 2g31A12 GLN 11 HA 0.02 0.06 0.40 -0.75 4.36 4.08 2g31A12 GLN 11 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 2g31A12 GLN 11 HG3 0.02 0.04 0.06 -0.04 2.39 2.46 2g31A12 GLN 11 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2g31A12 GLN 11 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2g31A12 GLN 11 HB2 0.02 0.12 0.25 -0.04 2.15 2.51 2g31A12 GLN 11 HG2 0.02 -0.03 0.07 -0.04 2.40 2.43 2g31A12 LYS 12 H 0.04 0.37 -0.03 -0.55 8.42 8.24 2g31A12 LYS 12 HA 0.07 0.07 0.64 -0.75 4.32 4.34 2g31A12 LYS 12 HB3 0.23 0.02 -0.03 -0.04 1.79 1.96 2g31A12 LYS 12 HG3 0.09 -0.01 -0.01 -0.04 1.46 1.48 2g31A12 LYS 12 HD3 0.06 0.21 0.14 -0.04 1.68 2.05 2g31A12 LYS 12 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 2g31A12 LYS 12 HB2 0.09 0.08 0.21 -0.04 1.87 2.21 2g31A12 LYS 12 HG2 0.14 -0.08 0.05 -0.04 1.46 1.53 2g31A12 LYS 12 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 2g31A12 LYS 12 HE2 0.05 -0.09 0.02 -0.04 2.99 2.93 2g31A12 SER 13 H 0.00 0.66 0.15 -0.55 8.46 8.72 2g31A12 SER 13 HA -0.04 0.14 0.33 -0.75 4.49 4.16 2g31A12 SER 13 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.79 2g31A12 SER 13 HB2 -0.06 -0.03 0.06 -0.04 3.95 3.88 2g31A12 ASP 14 H 0.02 0.14 -1.12 -0.55 8.40 6.88 2g31A12 ASP 14 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 2g31A12 ASP 14 HB3 0.02 0.19 0.05 -0.04 2.70 2.92 2g31A12 ASP 14 HB2 0.01 0.08 0.12 -0.04 2.71 2.89 2g31A12 GLU 15 H 0.04 0.48 -0.06 -0.55 8.60 8.50 2g31A12 GLU 15 HA 0.03 0.16 0.86 -0.75 4.29 4.59 2g31A12 GLU 15 HB3 0.05 -0.09 0.05 -0.04 1.99 1.96 2g31A12 GLU 15 HG3 0.03 0.08 -0.01 -0.04 2.34 2.40 2g31A12 GLU 15 HB2 0.06 -0.02 0.13 -0.04 2.09 2.23 2g31A12 GLU 15 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 2g31A12 GLY 16 H 0.05 0.95 0.01 -0.55 8.43 8.88 2g31A12 GLY 16 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 2g31A12 GLY 16 HA3 0.07 0.13 0.78 -0.51 4.01 4.48 2g31A12 HIS 17 H 0.16 0.15 -0.24 -0.55 8.41 7.94 2g31A12 HIS 17 HA 0.07 0.01 0.34 -0.75 4.63 4.30 2g31A12 HIS 17 HB3 0.24 -0.04 0.02 -0.04 3.20 3.37 2g31A12 HIS 17 HD2 0.01 -0.08 0.04 -0.04 6.97 6.90 2g31A12 HIS 17 HE1 -0.25 -0.00 -0.04 -0.04 7.75 7.41 2g31A12 HIS 17 HB2 0.07 0.11 -0.49 -0.04 3.26 2.92 2g31A12 PRO 18 HA 0.16 0.20 0.60 -0.51 4.44 4.90 2g31A12 PRO 18 HB3 0.10 0.16 0.13 -0.04 2.02 2.37 2g31A12 PRO 18 HG3 0.08 0.17 0.09 -0.04 2.03 2.33 2g31A12 PRO 18 HD3 0.15 0.20 0.12 -0.04 3.65 4.08 2g31A12 PRO 18 HB2 0.10 -0.17 0.10 -0.04 2.28 2.27 2g31A12 PRO 18 HG2 0.08 -0.06 0.11 -0.04 2.03 2.12 2g31A12 PRO 18 HD2 0.14 0.08 0.19 -0.04 3.68 4.06 2g31A12 PHE 19 H 0.41 0.24 0.20 -0.55 8.34 8.64 2g31A12 PHE 19 HA -0.22 0.14 0.37 -0.75 4.62 4.16 2g31A12 PHE 19 HB3 -0.08 0.04 0.04 -0.04 3.06 3.03 2g31A12 PHE 19 HD2 -0.11 -0.04 0.09 -0.04 7.28 7.18 2g31A12 PHE 19 HE2 -0.11 0.03 0.03 -0.04 7.38 7.29 2g31A12 PHE 19 HZ -0.11 0.03 0.02 -0.04 7.32 7.22 2g31A12 PHE 19 HB2 -0.06 -0.02 0.15 -0.04 3.15 3.18 2g31A12 ARG 20 H 0.13 0.02 -0.52 -0.55 8.46 7.54 2g31A12 ARG 20 HA 0.08 0.17 0.53 -0.75 4.34 4.37 2g31A12 ARG 20 HB3 0.06 0.02 0.02 -0.04 1.80 1.85 2g31A12 ARG 20 HG3 0.04 0.01 0.08 -0.04 1.67 1.75 2g31A12 ARG 20 HD3 0.03 0.01 -0.01 -0.04 3.22 3.22 2g31A12 ARG 20 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 2g31A12 ARG 20 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.57 2g31A12 ARG 20 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 2g31A12 ALA 21 H 0.06 0.25 -0.09 -0.55 8.40 8.07 2g31A12 ALA 21 HA 0.00 0.04 0.41 -0.75 4.34 4.03 2g31A12 ALA 21 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2g31A12 TYR 22 H 0.15 0.23 -0.59 -0.55 8.29 7.54 2g31A12 TYR 22 HA -0.19 0.08 0.41 -0.75 4.56 4.11 2g31A12 TYR 22 HB3 -0.12 0.03 -0.06 -0.04 2.98 2.79 2g31A12 TYR 22 HD2 -0.27 0.07 -0.11 -0.04 7.15 6.80 2g31A12 TYR 22 HE2 -0.16 0.03 -0.08 -0.04 6.85 6.61 2g31A12 TYR 22 HB2 -0.15 0.16 0.08 -0.04 3.06 3.11 2g31A12 LEU 23 H 0.08 0.28 -0.21 -0.55 8.37 7.97 2g31A12 LEU 23 HA 0.04 0.13 0.63 -0.75 4.35 4.39 2g31A12 LEU 23 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 2g31A12 LEU 23 HG 0.04 -0.00 0.03 -0.04 1.64 1.67 2g31A12 LEU 23 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2g31A12 LEU 23 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2g31A12 LEU 23 HB2 0.06 0.08 0.21 -0.04 1.64 1.95 2g31A12 GLU 24 H 0.02 0.67 0.07 -0.55 8.60 8.81 2g31A12 GLU 24 HA 0.01 0.08 0.42 -0.75 4.29 4.04 2g31A12 GLU 24 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 2g31A12 GLU 24 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2g31A12 GLU 24 HB2 0.02 0.14 0.11 -0.04 2.09 2.31 2g31A12 GLU 24 HG2 0.01 -0.00 0.09 -0.04 2.34 2.40 2g31A12 SER 25 H -0.03 0.37 -0.54 -0.55 8.46 7.72 2g31A12 SER 25 HA -0.02 -0.01 0.46 -0.75 4.49 4.16 2g31A12 SER 25 HB3 -0.10 0.11 0.14 -0.04 3.93 4.04 2g31A12 SER 25 HB2 -0.07 -0.07 0.03 -0.04 3.95 3.79 2g31A12 GLU 26 H -0.01 0.37 -0.32 -0.55 8.60 8.09 2g31A12 GLU 26 HA -0.01 0.00 0.35 -0.75 4.29 3.88 2g31A12 GLU 26 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 2g31A12 GLU 26 HG3 0.00 -0.04 0.13 -0.04 2.34 2.38 2g31A12 GLU 26 HB2 0.00 0.10 0.22 -0.04 2.09 2.38 2g31A12 GLU 26 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2g31A12 VAL 27 H -0.00 0.29 -0.87 -0.55 8.24 7.11 2g31A12 VAL 27 HA 0.00 0.10 0.60 -0.75 4.13 4.09 2g31A12 VAL 27 HB 0.00 0.28 0.21 -0.04 2.12 2.57 2g31A12 VAL 27 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 2g31A12 VAL 27 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.89 2g31A12 ALA 28 H -0.00 0.33 0.14 -0.55 8.40 8.33 2g31A12 ALA 28 HA 0.01 0.04 0.43 -0.75 4.34 4.07 2g31A12 ALA 28 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2g31A12 ILE 29 H -0.01 0.82 -0.21 -0.55 8.25 8.30 2g31A12 ILE 29 HA -0.00 0.08 0.55 -0.75 4.18 4.05 2g31A12 ILE 29 HB -0.01 0.12 0.00 -0.04 1.89 1.95 2g31A12 ILE 29 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.13 2g31A12 ILE 29 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2g31A12 ILE 29 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 2g31A12 ILE 29 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 2g31A12 SER 30 H 0.00 0.56 -0.10 -0.55 8.46 8.37 2g31A12 SER 30 HA 0.01 0.00 0.46 -0.75 4.49 4.21 2g31A12 SER 30 HB3 0.01 -0.12 0.10 -0.04 3.93 3.89 2g31A12 SER 30 HB2 0.01 0.08 0.22 -0.04 3.95 4.21 2g31A12 GLU 31 H 0.01 0.57 -0.45 -0.55 8.60 8.18 2g31A12 GLU 31 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 2g31A12 GLU 31 HB3 0.01 0.07 0.11 -0.04 1.99 2.13 2g31A12 GLU 31 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2g31A12 GLU 31 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2g31A12 GLU 31 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.15 2g31A12 GLU 32 H 0.01 0.46 -0.57 -0.55 8.60 7.95 2g31A12 GLU 32 HA 0.02 0.09 0.60 -0.75 4.29 4.24 2g31A12 GLU 32 HB3 0.01 -0.08 0.02 -0.04 1.99 1.91 2g31A12 GLU 32 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 2g31A12 GLU 32 HB2 0.01 0.29 0.18 -0.04 2.09 2.53 2g31A12 GLU 32 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2g31A12 LEU 33 H 0.02 0.35 -0.24 -0.55 8.37 7.95 2g31A12 LEU 33 HA 0.03 0.05 0.48 -0.75 4.35 4.15 2g31A12 LEU 33 HB3 0.02 -0.08 0.05 -0.04 1.64 1.60 2g31A12 LEU 33 HG 0.01 0.03 0.08 -0.04 1.64 1.72 2g31A12 LEU 33 HD13 0.02 -0.00 0.06 -0.04 0.93 0.96 2g31A12 LEU 33 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2g31A12 LEU 33 HB2 0.02 0.29 0.30 -0.04 1.64 2.21 2g31A12 VAL 34 H 0.04 0.47 -0.09 -0.55 8.24 8.10 2g31A12 VAL 34 HA 0.08 -0.02 0.38 -0.75 4.13 3.82 2g31A12 VAL 34 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 2g31A12 VAL 34 HG13 0.03 -0.00 0.04 -0.04 0.97 0.99 2g31A12 VAL 34 HG23 0.05 0.05 -0.07 -0.04 0.95 0.93 2g31A12 GLN 35 H 0.05 0.21 -0.99 -0.55 8.47 7.19 2g31A12 GLN 35 HA 0.04 0.10 0.54 -0.75 4.36 4.28 2g31A12 GLN 35 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 2g31A12 GLN 35 HG3 0.03 0.10 0.03 -0.04 2.39 2.51 2g31A12 GLN 35 HE21 0.02 0.11 -0.03 -0.04 6.97 7.02 2g31A12 GLN 35 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2g31A12 GLN 35 HB2 0.02 0.15 0.18 -0.04 2.15 2.46 2g31A12 GLN 35 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 2g31A12 LYS 36 H 0.06 0.63 -0.25 -0.55 8.42 8.30 2g31A12 LYS 36 HA 0.02 0.06 0.67 -0.75 4.32 4.31 2g31A12 LYS 36 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 2g31A12 LYS 36 HG3 0.02 -0.14 0.16 -0.04 1.46 1.46 2g31A12 LYS 36 HD3 0.02 0.09 0.02 -0.04 1.68 1.77 2g31A12 LYS 36 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2g31A12 LYS 36 HB2 0.03 0.18 0.25 -0.04 1.87 2.28 2g31A12 LYS 36 HG2 0.02 -0.01 0.06 -0.04 1.46 1.48 2g31A12 LYS 36 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2g31A12 LYS 36 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2g31A12 TYR 37 H 0.17 0.34 -0.28 -0.55 8.29 7.98 2g31A12 TYR 37 HA 0.01 -0.13 0.26 -0.75 4.56 3.94 2g31A12 TYR 37 HB3 0.01 0.40 0.10 -0.04 2.98 3.45 2g31A12 TYR 37 HD2 0.01 -0.10 0.06 -0.04 7.15 7.08 2g31A12 TYR 37 HE2 0.01 -0.07 -0.01 -0.04 6.85 6.74 2g31A12 TYR 37 HB2 0.01 -0.11 0.06 -0.04 3.06 2.98 2g31A12 SER 38 H -0.05 0.18 -0.85 -0.55 8.46 7.21 2g31A12 SER 38 HA -0.40 0.12 0.56 -0.75 4.49 4.02 2g31A12 SER 38 HB3 -0.10 0.00 -0.03 -0.04 3.93 3.76 2g31A12 SER 38 HB2 -0.08 0.20 0.11 -0.04 3.95 4.14 2g31A12 ASN 39 H -0.03 0.17 0.04 -0.55 8.53 8.15 2g31A12 ASN 39 HA -0.03 0.14 0.61 -0.75 4.76 4.72 2g31A12 ASN 39 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.83 2g31A12 ASN 39 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 2g31A12 ASN 39 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.68 2g31A12 ASN 39 HB2 -0.01 0.05 0.20 -0.04 2.88 3.07 2g31A12 SER 40 H 0.01 0.39 0.24 -0.55 8.46 8.55 2g31A12 SER 40 HA 0.01 0.06 0.26 -0.75 4.49 4.06 2g31A12 SER 40 HB3 0.06 0.04 -0.19 -0.04 3.93 3.80 2g31A12 SER 40 HB2 0.03 0.01 0.07 -0.04 3.95 4.01 2g31A12 ALA 41 H 0.01 0.16 -1.15 -0.55 8.40 6.87 2g31A12 ALA 41 HA 0.11 -0.26 0.28 -0.75 4.34 3.71 2g31A12 ALA 41 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 2g31A12 LEU 42 H -0.01 0.28 0.03 -0.55 8.37 8.12 2g31A12 LEU 42 HA 0.01 0.01 0.33 -0.75 4.35 3.94 2g31A12 LEU 42 HB3 0.02 -0.05 0.21 -0.04 1.64 1.78 2g31A12 LEU 42 HG -0.01 0.08 0.12 -0.04 1.64 1.79 2g31A12 LEU 42 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2g31A12 LEU 42 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.89 2g31A12 LEU 42 HB2 0.01 0.10 -0.27 -0.04 1.64 1.44 2g31A12 GLY 43 H 0.06 -0.01 -0.74 -0.55 8.43 7.20 2g31A12 GLY 43 HA2 0.06 -0.00 0.30 -0.51 4.01 3.86 2g31A12 GLY 43 HA3 0.14 0.17 0.83 -0.51 4.01 4.64 2g31A12 HIS 44 H 0.17 0.28 0.04 -0.55 8.41 8.36 2g31A12 HIS 44 HA 0.05 -0.03 0.37 -0.75 4.63 4.26 2g31A12 HIS 44 HB3 0.02 0.31 0.09 -0.04 3.20 3.59 2g31A12 HIS 44 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.73 2g31A12 HIS 44 HE1 0.00 0.00 -0.02 -0.04 7.75 7.70 2g31A12 HIS 44 HB2 0.02 -0.07 0.18 -0.04 3.26 3.35 2g31A12 VAL 45 H 0.04 0.54 0.28 -0.55 8.24 8.55 2g31A12 VAL 45 HA -0.13 0.18 0.80 -0.75 4.13 4.23 2g31A12 VAL 45 HB -0.00 0.18 0.15 -0.04 2.12 2.41 2g31A12 VAL 45 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 2g31A12 VAL 45 HG23 -0.00 0.08 0.07 -0.04 0.95 1.06 2g31A12 ASN 46 H 0.06 0.29 -0.22 -0.55 8.53 8.12 2g31A12 ASN 46 HA 0.04 0.12 0.28 -0.75 4.76 4.44 2g31A12 ASN 46 HB3 0.13 0.07 -0.24 -0.04 2.79 2.70 2g31A12 ASN 46 HD21 0.13 -0.17 -0.06 -0.04 7.03 6.89 2g31A12 ASN 46 HD22 0.17 0.11 -0.03 -0.04 7.74 7.96 2g31A12 ASN 46 HB2 0.12 0.01 -0.18 -0.04 2.88 2.78 2g31A12 CYS 47 H 0.04 0.17 -0.64 -0.55 8.50 7.53 2g31A12 CYS 47 HA -0.02 -0.22 0.26 -0.75 4.58 3.84 2g31A12 CYS 47 HB3 0.05 0.01 -0.08 -0.04 2.97 2.91 2g31A12 CYS 47 HB2 0.01 0.04 -0.14 -0.04 2.97 2.83 2g31A12 THR 48 H -0.02 0.59 -0.70 -0.55 8.28 7.60 2g31A12 THR 48 HA -0.02 0.11 0.62 -0.75 4.39 4.35 2g31A12 THR 48 HB -0.03 0.20 0.11 -0.04 4.32 4.56 2g31A12 THR 48 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2g31A12 ILE 49 H 0.00 0.26 -0.05 -0.55 8.25 7.92 2g31A12 ILE 49 HA 0.00 0.19 0.69 -0.75 4.18 4.31 2g31A12 ILE 49 HB 0.01 0.03 0.11 -0.04 1.89 2.00 2g31A12 ILE 49 HG13 0.03 0.13 0.04 -0.04 1.21 1.37 2g31A12 ILE 49 HG23 0.01 0.03 -0.04 -0.04 0.93 0.88 2g31A12 ILE 49 HD13 0.03 0.00 -0.21 -0.04 0.88 0.66 2g31A12 ILE 49 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.42 2g31A12 LYS 50 H 0.00 0.47 -0.19 -0.55 8.42 8.15 2g31A12 LYS 50 HA 0.01 0.12 0.59 -0.75 4.32 4.29 2g31A12 LYS 50 HB3 -0.04 -0.11 -0.05 -0.04 1.79 1.55 2g31A12 LYS 50 HG3 -0.03 -0.11 -0.43 -0.04 1.46 0.85 2g31A12 LYS 50 HD3 -0.14 -0.06 -0.25 -0.04 1.68 1.19 2g31A12 LYS 50 HE3 0.08 0.04 -0.05 -0.04 2.99 3.02 2g31A12 LYS 50 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 2g31A12 LYS 50 HG2 0.02 0.08 -0.18 -0.04 1.46 1.34 2g31A12 LYS 50 HD2 -0.19 0.21 -0.13 -0.04 1.69 1.54 2g31A12 LYS 50 HE2 0.02 -0.01 -0.17 -0.04 2.99 2.79 2g31A12 GLU 51 H -0.01 0.49 -0.04 -0.55 8.60 8.49 2g31A12 GLU 51 HA 0.02 -0.19 0.27 -0.75 4.29 3.64 2g31A12 GLU 51 HB3 0.00 0.12 -0.02 -0.04 1.99 2.05 2g31A12 GLU 51 HG3 0.02 0.02 -0.06 -0.04 2.34 2.27 2g31A12 GLU 51 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2g31A12 GLU 51 HG2 0.02 0.05 0.08 -0.04 2.34 2.46 2g31A12 LEU 52 H 0.01 -0.07 -1.19 -0.55 8.37 6.57 2g31A12 LEU 52 HA 0.01 0.16 0.59 -0.75 4.35 4.36 2g31A12 LEU 52 HB3 0.01 0.03 -0.04 -0.04 1.64 1.59 2g31A12 LEU 52 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2g31A12 LEU 52 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2g31A12 LEU 52 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2g31A12 LEU 52 HB2 0.00 0.20 0.06 -0.04 1.64 1.86 2g31A12 ARG 53 H 0.01 0.11 -0.17 -0.55 8.46 7.86 2g31A12 ARG 53 HA 0.01 0.16 0.74 -0.75 4.34 4.50 2g31A12 ARG 53 HB3 0.02 -0.06 0.34 -0.04 1.80 2.05 2g31A12 ARG 53 HG3 0.01 -0.05 0.11 -0.04 1.67 1.71 2g31A12 ARG 53 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 2g31A12 ARG 53 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 2g31A12 ARG 53 HG2 0.01 0.06 -0.19 -0.04 1.67 1.51 2g31A12 ARG 53 HD2 0.02 -0.09 0.01 -0.04 3.22 3.12 2g31A12 ARG 54 H 0.02 0.14 0.26 -0.55 8.46 8.33 2g31A12 ARG 54 HA 0.03 0.16 0.50 -0.75 4.34 4.27 2g31A12 ARG 54 HB3 0.05 -0.44 0.10 -0.04 1.80 1.47 2g31A12 ARG 54 HG3 0.06 0.14 0.01 -0.04 1.67 1.84 2g31A12 ARG 54 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2g31A12 ARG 54 HB2 0.02 0.04 0.15 -0.04 1.90 2.08 2g31A12 ARG 54 HG2 0.08 -0.13 0.02 -0.04 1.67 1.60 2g31A12 ARG 54 HD2 0.02 0.08 0.02 -0.04 3.22 3.30 2g31A12 LEU 55 H 0.04 0.24 -0.08 -0.55 8.37 8.02 2g31A12 LEU 55 HA 0.05 0.18 0.34 -0.75 4.35 4.17 2g31A12 LEU 55 HB3 0.06 0.02 0.26 -0.04 1.64 1.94 2g31A12 LEU 55 HG 0.05 -0.03 0.15 -0.04 1.64 1.77 2g31A12 LEU 55 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2g31A12 LEU 55 HD23 0.04 -0.03 0.05 -0.04 0.89 0.91 2g31A12 LEU 55 HB2 0.04 0.11 -0.64 -0.04 1.64 1.10 2g31A12 PHE 56 H 0.13 -0.27 -0.29 -0.55 8.34 7.36 2g31A12 PHE 56 HA -0.02 0.24 0.65 -0.75 4.62 4.74 2g31A12 PHE 56 HB3 -0.02 -0.02 -0.13 -0.04 3.06 2.84 2g31A12 PHE 56 HD2 -0.01 0.10 -0.02 -0.04 7.28 7.30 2g31A12 PHE 56 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2g31A12 PHE 56 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2g31A12 PHE 56 HB2 -0.01 0.09 -0.37 -0.04 3.15 2.82 2g31A12 LEU 57 H 0.10 0.00 -0.01 -0.55 8.37 7.91 2g31A12 LEU 57 HA -0.03 0.25 0.25 -0.75 4.35 4.06 2g31A12 LEU 57 HB3 -0.06 -0.16 -0.11 -0.04 1.64 1.27 2g31A12 LEU 57 HG -0.08 -0.02 -0.07 -0.04 1.64 1.44 2g31A12 LEU 57 HD13 -0.29 -0.01 -0.39 -0.04 0.93 0.21 2g31A12 LEU 57 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.88 2g31A12 LEU 57 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2g31A12 VAL 58 H -0.03 -0.12 -0.46 -0.55 8.24 7.07 2g31A12 VAL 58 HA -0.05 -0.04 0.31 -0.75 4.13 3.61 2g31A12 VAL 58 HB -0.11 0.22 -0.15 -0.04 2.12 2.04 2g31A12 VAL 58 HG13 -0.05 -0.00 -0.00 -0.04 0.97 0.88 2g31A12 VAL 58 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 2g31A12 ASP 59 H -0.09 -0.01 -0.18 -0.55 8.40 7.56 2g31A12 ASP 59 HA -0.11 -0.11 0.20 -0.75 4.63 3.86 2g31A12 ASP 59 HB3 -0.06 0.21 0.39 -0.04 2.70 3.20 2g31A12 ASP 59 HB2 -0.00 -0.09 -0.28 -0.04 2.71 2.29 2g31A12 ASP 60 H -0.16 0.84 -0.23 -0.55 8.40 8.30 2g31A12 ASP 60 HA -0.42 0.10 0.51 -0.75 4.63 4.06 2g31A12 ASP 60 HB3 -0.08 0.03 0.01 -0.04 2.70 2.62 2g31A12 ASP 60 HB2 -0.12 0.02 -0.12 -0.04 2.71 2.46