============================================================================= 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 18.992 0.708 -0.858 -99.200 -91.000 HIS 17 0.900 14.707 7.876 25.598 -99.200 -91.000 PHE 19 1.000 11.082 9.073 19.145 -99.200 -91.000 TYR 22 0.840 5.444 5.423 24.622 -99.200 -91.000 TYR 37 0.840 -15.743 -5.832 14.746 -99.200 -91.000 HIS 44 0.900 -24.467 -1.630 17.202 -99.200 -91.000 PHE 56 1.000 -10.847 7.110 7.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A9 ARG 1 HA 0.04 0.05 0.18 -0.75 4.34 3.86 2g31A9 ARG 1 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 2g31A9 ARG 1 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2g31A9 ARG 1 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 2g31A9 ARG 1 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 2g31A9 ARG 1 HG2 0.01 0.02 0.01 -0.04 1.67 1.68 2g31A9 ARG 1 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 2g31A9 ILE 2 H 0.05 0.14 0.08 -0.55 8.25 7.96 2g31A9 ILE 2 HA 0.05 0.11 0.35 -0.75 4.18 3.94 2g31A9 ILE 2 HB 0.05 0.02 0.05 -0.04 1.89 1.97 2g31A9 ILE 2 HG13 0.04 0.06 -0.17 -0.04 1.21 1.10 2g31A9 ILE 2 HG23 0.03 0.02 0.06 -0.04 0.93 1.01 2g31A9 ILE 2 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 2g31A9 ILE 2 HG12 0.06 -0.25 -0.25 -0.04 1.49 1.01 2g31A9 TYR 3 H 0.13 0.11 -0.53 -0.55 8.29 7.45 2g31A9 TYR 3 HA 0.00 0.04 0.29 -0.75 4.56 4.14 2g31A9 TYR 3 HB3 0.00 0.05 0.34 -0.04 2.98 3.34 2g31A9 TYR 3 HD2 0.00 0.02 0.02 -0.04 7.15 7.15 2g31A9 TYR 3 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 2g31A9 TYR 3 HB2 0.00 0.25 -0.49 -0.04 3.06 2.78 2g31A9 LYS 4 H 0.09 0.17 -1.00 -0.55 8.42 7.13 2g31A9 LYS 4 HA -0.01 0.21 0.80 -0.75 4.32 4.57 2g31A9 LYS 4 HB3 0.02 -0.08 0.19 -0.04 1.79 1.88 2g31A9 LYS 4 HG3 0.05 0.04 -0.05 -0.04 1.46 1.45 2g31A9 LYS 4 HD3 0.13 0.24 0.01 -0.04 1.68 2.02 2g31A9 LYS 4 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 2g31A9 LYS 4 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 2g31A9 LYS 4 HG2 0.04 0.01 0.03 -0.04 1.46 1.49 2g31A9 LYS 4 HD2 0.14 0.02 -0.02 -0.04 1.69 1.79 2g31A9 LYS 4 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 2g31A9 GLY 5 H -0.02 0.30 -0.63 -0.55 8.43 7.53 2g31A9 GLY 5 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2g31A9 GLY 5 HA3 -0.01 0.14 0.24 -0.51 4.01 3.87 2g31A9 VAL 6 H -0.03 0.16 -0.40 -0.55 8.24 7.41 2g31A9 VAL 6 HA -0.02 0.12 0.46 -0.75 4.13 3.93 2g31A9 VAL 6 HB -0.03 0.06 0.05 -0.04 2.12 2.17 2g31A9 VAL 6 HG13 -0.06 0.03 0.03 -0.04 0.97 0.93 2g31A9 VAL 6 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 2g31A9 ILE 7 H -0.00 0.23 -0.16 -0.55 8.25 7.76 2g31A9 ILE 7 HA 0.00 0.10 0.45 -0.75 4.18 3.98 2g31A9 ILE 7 HB 0.01 0.12 0.11 -0.04 1.89 2.10 2g31A9 ILE 7 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 2g31A9 ILE 7 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 2g31A9 ILE 7 HD13 0.01 -0.00 0.04 -0.04 0.88 0.88 2g31A9 ILE 7 HG12 0.00 0.05 0.02 -0.04 1.49 1.53 2g31A9 GLN 8 H 0.01 0.15 -0.48 -0.55 8.47 7.60 2g31A9 GLN 8 HA 0.03 0.10 0.46 -0.75 4.36 4.20 2g31A9 GLN 8 HB3 0.02 0.10 0.08 -0.04 2.02 2.17 2g31A9 GLN 8 HG3 0.03 -0.00 0.00 -0.04 2.39 2.38 2g31A9 GLN 8 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 2g31A9 GLN 8 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2g31A9 GLN 8 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2g31A9 GLN 8 HG2 0.04 0.02 0.05 -0.04 2.40 2.46 2g31A9 ALA 9 H 0.01 0.54 -0.06 -0.55 8.40 8.35 2g31A9 ALA 9 HA 0.02 0.03 0.50 -0.75 4.34 4.14 2g31A9 ALA 9 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 2g31A9 ILE 10 H 0.01 0.57 -0.09 -0.55 8.25 8.19 2g31A9 ILE 10 HA 0.01 0.05 0.40 -0.75 4.18 3.88 2g31A9 ILE 10 HB 0.00 0.03 0.11 -0.04 1.89 2.00 2g31A9 ILE 10 HG13 -0.00 -0.04 -0.01 -0.04 1.21 1.12 2g31A9 ILE 10 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 2g31A9 ILE 10 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2g31A9 ILE 10 HG12 -0.00 0.02 0.11 -0.04 1.49 1.58 2g31A9 GLN 11 H 0.02 0.20 -0.79 -0.55 8.47 7.35 2g31A9 GLN 11 HA 0.01 0.08 0.51 -0.75 4.36 4.21 2g31A9 GLN 11 HB3 0.03 -0.07 0.01 -0.04 2.02 1.95 2g31A9 GLN 11 HG3 0.01 -0.05 0.00 -0.04 2.39 2.32 2g31A9 GLN 11 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.91 2g31A9 GLN 11 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2g31A9 GLN 11 HB2 0.02 0.14 0.32 -0.04 2.15 2.59 2g31A9 GLN 11 HG2 0.01 0.01 0.04 -0.04 2.40 2.42 2g31A9 LYS 12 H 0.03 0.51 0.01 -0.55 8.42 8.42 2g31A9 LYS 12 HA 0.06 -0.03 0.44 -0.75 4.32 4.05 2g31A9 LYS 12 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 2g31A9 LYS 12 HG3 0.07 0.01 0.12 -0.04 1.46 1.63 2g31A9 LYS 12 HD3 0.04 0.11 0.02 -0.04 1.68 1.80 2g31A9 LYS 12 HE3 0.03 -0.11 0.02 -0.04 2.99 2.90 2g31A9 LYS 12 HB2 0.03 0.20 0.26 -0.04 1.87 2.32 2g31A9 LYS 12 HG2 0.07 -0.13 0.13 -0.04 1.46 1.49 2g31A9 LYS 12 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 2g31A9 LYS 12 HE2 0.03 0.06 0.05 -0.04 2.99 3.08 2g31A9 SER 13 H 0.02 0.34 -0.43 -0.55 8.46 7.84 2g31A9 SER 13 HA 0.02 0.07 0.60 -0.75 4.49 4.43 2g31A9 SER 13 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2g31A9 SER 13 HB2 0.01 0.12 0.04 -0.04 3.95 4.07 2g31A9 ASP 14 H 0.02 0.16 -0.30 -0.55 8.40 7.73 2g31A9 ASP 14 HA 0.01 0.06 0.55 -0.75 4.63 4.50 2g31A9 ASP 14 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 2g31A9 ASP 14 HB2 0.01 0.17 0.20 -0.04 2.71 3.04 2g31A9 GLU 15 H 0.02 0.52 -0.05 -0.55 8.60 8.55 2g31A9 GLU 15 HA -0.00 0.18 0.81 -0.75 4.29 4.53 2g31A9 GLU 15 HB3 0.05 -0.14 -0.04 -0.04 1.99 1.82 2g31A9 GLU 15 HG3 -0.07 -0.06 -0.02 -0.04 2.34 2.15 2g31A9 GLU 15 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 2g31A9 GLU 15 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.24 2g31A9 GLY 16 H 0.04 0.33 -0.11 -0.55 8.43 8.15 2g31A9 GLY 16 HA2 0.05 0.03 0.41 -0.51 4.01 3.98 2g31A9 GLY 16 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 2g31A9 HIS 17 H 0.13 0.07 -0.13 -0.55 8.41 7.94 2g31A9 HIS 17 HA 0.01 0.30 0.98 -0.75 4.63 5.17 2g31A9 HIS 17 HB3 0.02 -0.17 -0.05 -0.04 3.20 2.96 2g31A9 HIS 17 HD2 -0.02 0.14 0.04 -0.04 6.97 7.09 2g31A9 HIS 17 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2g31A9 HIS 17 HB2 -0.01 0.23 -0.15 -0.04 3.26 3.29 2g31A9 PRO 18 HA 0.03 -0.03 0.52 -0.51 4.44 4.44 2g31A9 PRO 18 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2g31A9 PRO 18 HG3 -0.22 0.08 0.08 -0.04 2.03 1.93 2g31A9 PRO 18 HD3 -0.45 0.26 0.22 -0.04 3.65 3.63 2g31A9 PRO 18 HB2 -0.11 0.03 0.21 -0.04 2.28 2.36 2g31A9 PRO 18 HG2 -0.34 0.06 0.08 -0.04 2.03 1.79 2g31A9 PRO 18 HD2 -1.46 0.13 0.13 -0.04 3.68 2.45 2g31A9 PHE 19 H 0.23 0.61 -0.10 -0.55 8.34 8.53 2g31A9 PHE 19 HA 0.05 0.26 0.83 -0.75 4.62 5.00 2g31A9 PHE 19 HB3 0.07 0.00 0.02 -0.04 3.06 3.12 2g31A9 PHE 19 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 2g31A9 PHE 19 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 2g31A9 PHE 19 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2g31A9 PHE 19 HB2 0.13 0.03 -0.10 -0.04 3.15 3.17 2g31A9 ARG 20 H 0.14 0.13 0.23 -0.55 8.46 8.41 2g31A9 ARG 20 HA -0.05 0.27 0.87 -0.75 4.34 4.68 2g31A9 ARG 20 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 2g31A9 ARG 20 HG3 0.11 0.05 0.07 -0.04 1.67 1.86 2g31A9 ARG 20 HD3 0.02 -0.03 0.06 -0.04 3.22 3.22 2g31A9 ARG 20 HB2 0.07 0.00 0.21 -0.04 1.90 2.14 2g31A9 ARG 20 HG2 0.19 -0.04 -0.07 -0.04 1.67 1.71 2g31A9 ARG 20 HD2 0.06 0.02 0.02 -0.04 3.22 3.28 2g31A9 ALA 21 H 0.06 0.16 0.13 -0.55 8.40 8.21 2g31A9 ALA 21 HA 0.03 0.08 0.37 -0.75 4.34 4.07 2g31A9 ALA 21 HB3 0.05 0.05 0.06 -0.04 1.41 1.52 2g31A9 TYR 22 H 0.15 -0.00 -0.96 -0.55 8.29 6.93 2g31A9 TYR 22 HA -0.03 0.11 0.45 -0.75 4.56 4.34 2g31A9 TYR 22 HB3 -0.08 0.11 -0.17 -0.04 2.98 2.79 2g31A9 TYR 22 HD2 -0.03 -0.02 -0.03 -0.04 7.15 7.03 2g31A9 TYR 22 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 2g31A9 TYR 22 HB2 -0.01 0.17 -0.16 -0.04 3.06 3.02 2g31A9 LEU 23 H -0.00 0.37 -0.31 -0.55 8.37 7.88 2g31A9 LEU 23 HA -0.09 0.15 0.62 -0.75 4.35 4.27 2g31A9 LEU 23 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 2g31A9 LEU 23 HG -0.12 0.03 0.05 -0.04 1.64 1.55 2g31A9 LEU 23 HD13 -0.15 0.01 0.05 -0.04 0.93 0.80 2g31A9 LEU 23 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2g31A9 LEU 23 HB2 -0.12 0.10 0.26 -0.04 1.64 1.84 2g31A9 GLU 24 H -0.03 0.47 0.10 -0.55 8.60 8.59 2g31A9 GLU 24 HA -0.04 0.08 0.38 -0.75 4.29 3.96 2g31A9 GLU 24 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2g31A9 GLU 24 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2g31A9 GLU 24 HB2 -0.01 0.01 0.07 -0.04 2.09 2.13 2g31A9 GLU 24 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2g31A9 SER 25 H -0.05 0.23 -0.68 -0.55 8.46 7.42 2g31A9 SER 25 HA -0.04 0.04 0.43 -0.75 4.49 4.17 2g31A9 SER 25 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.74 2g31A9 SER 25 HB2 -0.10 0.03 0.17 -0.04 3.95 4.01 2g31A9 GLU 26 H -0.16 0.45 -0.14 -0.55 8.60 8.21 2g31A9 GLU 26 HA -0.12 0.01 0.39 -0.75 4.29 3.82 2g31A9 GLU 26 HB3 -0.11 0.00 0.05 -0.04 1.99 1.89 2g31A9 GLU 26 HG3 -0.19 -0.07 0.07 -0.04 2.34 2.11 2g31A9 GLU 26 HB2 -0.17 0.18 0.23 -0.04 2.09 2.28 2g31A9 GLU 26 HG2 -0.16 0.00 0.07 -0.04 2.34 2.22 2g31A9 VAL 27 H -0.07 0.22 -0.77 -0.55 8.24 7.07 2g31A9 VAL 27 HA -0.04 0.11 0.61 -0.75 4.13 4.05 2g31A9 VAL 27 HB -0.04 0.09 0.15 -0.04 2.12 2.28 2g31A9 VAL 27 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 2g31A9 VAL 27 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.75 2g31A9 ALA 28 H -0.04 0.57 0.05 -0.55 8.40 8.43 2g31A9 ALA 28 HA -0.02 0.04 0.58 -0.75 4.34 4.19 2g31A9 ALA 28 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 2g31A9 ILE 29 H -0.04 0.58 -0.17 -0.55 8.25 8.07 2g31A9 ILE 29 HA -0.02 0.06 0.50 -0.75 4.18 3.96 2g31A9 ILE 29 HB -0.06 0.21 0.05 -0.04 1.89 2.05 2g31A9 ILE 29 HG13 -0.04 -0.01 -0.02 -0.04 1.21 1.10 2g31A9 ILE 29 HG23 -0.05 0.05 -0.07 -0.04 0.93 0.82 2g31A9 ILE 29 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.82 2g31A9 ILE 29 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.44 2g31A9 SER 30 H -0.03 0.30 -0.46 -0.55 8.46 7.73 2g31A9 SER 30 HA -0.02 0.07 0.57 -0.75 4.49 4.36 2g31A9 SER 30 HB3 -0.02 -0.11 0.04 -0.04 3.93 3.80 2g31A9 SER 30 HB2 -0.03 0.16 0.14 -0.04 3.95 4.18 2g31A9 GLU 31 H -0.02 0.35 -0.28 -0.55 8.60 8.10 2g31A9 GLU 31 HA -0.02 0.01 0.35 -0.75 4.29 3.88 2g31A9 GLU 31 HB3 -0.01 0.25 0.13 -0.04 1.99 2.31 2g31A9 GLU 31 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.34 2g31A9 GLU 31 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 2g31A9 GLU 31 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2g31A9 GLU 32 H -0.01 0.28 -0.81 -0.55 8.60 7.51 2g31A9 GLU 32 HA 0.00 0.11 0.58 -0.75 4.29 4.22 2g31A9 GLU 32 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 2g31A9 GLU 32 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 2g31A9 GLU 32 HB2 -0.01 0.16 0.08 -0.04 2.09 2.29 2g31A9 GLU 32 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 2g31A9 LEU 33 H 0.00 0.48 -0.13 -0.55 8.37 8.17 2g31A9 LEU 33 HA 0.02 0.02 0.52 -0.75 4.35 4.16 2g31A9 LEU 33 HB3 0.01 -0.05 0.05 -0.04 1.64 1.62 2g31A9 LEU 33 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 2g31A9 LEU 33 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2g31A9 LEU 33 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 2g31A9 LEU 33 HB2 0.00 0.17 0.33 -0.04 1.64 2.09 2g31A9 VAL 34 H 0.00 0.47 -0.12 -0.55 8.24 8.05 2g31A9 VAL 34 HA -0.01 -0.03 0.37 -0.75 4.13 3.71 2g31A9 VAL 34 HB -0.03 0.00 0.09 -0.04 2.12 2.13 2g31A9 VAL 34 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 2g31A9 VAL 34 HG23 -0.12 -0.01 0.05 -0.04 0.95 0.83 2g31A9 GLN 35 H 0.03 0.21 -0.81 -0.55 8.47 7.35 2g31A9 GLN 35 HA 0.07 0.13 0.66 -0.75 4.36 4.47 2g31A9 GLN 35 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 2g31A9 GLN 35 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2g31A9 GLN 35 HE21 0.03 0.03 0.01 -0.04 6.97 7.01 2g31A9 GLN 35 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 2g31A9 GLN 35 HB2 0.02 0.10 0.16 -0.04 2.15 2.40 2g31A9 GLN 35 HG2 0.02 0.01 -0.02 -0.04 2.40 2.36 2g31A9 LYS 36 H 0.06 0.39 -0.04 -0.55 8.42 8.27 2g31A9 LYS 36 HA 0.04 0.05 0.51 -0.75 4.32 4.16 2g31A9 LYS 36 HB3 0.05 0.03 0.10 -0.04 1.79 1.92 2g31A9 LYS 36 HG3 0.02 -0.13 0.11 -0.04 1.46 1.42 2g31A9 LYS 36 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2g31A9 LYS 36 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2g31A9 LYS 36 HB2 0.03 0.16 0.19 -0.04 1.87 2.22 2g31A9 LYS 36 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 2g31A9 LYS 36 HD2 0.02 0.08 0.02 -0.04 1.69 1.76 2g31A9 LYS 36 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2g31A9 TYR 37 H 0.20 0.46 -0.36 -0.55 8.29 8.04 2g31A9 TYR 37 HA 0.00 -0.13 0.37 -0.75 4.56 4.05 2g31A9 TYR 37 HB3 0.00 0.31 0.05 -0.04 2.98 3.30 2g31A9 TYR 37 HD2 -0.00 0.00 -0.11 -0.04 7.15 7.00 2g31A9 TYR 37 HE2 -0.00 0.05 -0.23 -0.04 6.85 6.63 2g31A9 TYR 37 HB2 -0.00 -0.02 0.13 -0.04 3.06 3.12 2g31A9 SER 38 H 0.21 0.41 -0.58 -0.55 8.46 7.95 2g31A9 SER 38 HA -0.20 0.08 0.44 -0.75 4.49 4.06 2g31A9 SER 38 HB3 0.08 0.20 0.16 -0.04 3.93 4.32 2g31A9 SER 38 HB2 0.19 0.01 0.11 -0.04 3.95 4.23 2g31A9 ASN 39 H 0.01 0.26 -0.05 -0.55 8.53 8.20 2g31A9 ASN 39 HA -0.03 0.15 0.58 -0.75 4.76 4.70 2g31A9 ASN 39 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 2g31A9 ASN 39 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2g31A9 ASN 39 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2g31A9 ASN 39 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 2g31A9 SER 40 H -0.04 0.75 -0.02 -0.55 8.46 8.60 2g31A9 SER 40 HA -0.02 0.13 0.58 -0.75 4.49 4.43 2g31A9 SER 40 HB3 -0.01 -0.36 -0.16 -0.04 3.93 3.36 2g31A9 SER 40 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 2g31A9 ALA 41 H -0.22 0.50 -0.38 -0.55 8.40 7.76 2g31A9 ALA 41 HA -0.16 -0.21 0.29 -0.75 4.34 3.50 2g31A9 ALA 41 HB3 -0.41 0.06 0.09 -0.04 1.41 1.11 2g31A9 LEU 42 H -0.06 0.12 -1.05 -0.55 8.37 6.83 2g31A9 LEU 42 HA -0.04 0.05 0.26 -0.75 4.35 3.86 2g31A9 LEU 42 HB3 -0.03 -0.08 0.12 -0.04 1.64 1.61 2g31A9 LEU 42 HG -0.03 0.01 0.06 -0.04 1.64 1.64 2g31A9 LEU 42 HD13 -0.02 -0.02 0.10 -0.04 0.93 0.95 2g31A9 LEU 42 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2g31A9 LEU 42 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 2g31A9 GLY 43 H -0.02 0.04 0.05 -0.55 8.43 7.95 2g31A9 GLY 43 HA2 -0.08 0.10 0.49 -0.51 4.01 4.01 2g31A9 GLY 43 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.75 2g31A9 HIS 44 H 0.06 -0.08 0.07 -0.55 8.41 7.92 2g31A9 HIS 44 HA -0.04 0.09 0.21 -0.75 4.63 4.13 2g31A9 HIS 44 HB3 -0.01 -0.10 0.21 -0.04 3.20 3.25 2g31A9 HIS 44 HD2 -0.01 -0.07 0.06 -0.04 6.97 6.90 2g31A9 HIS 44 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.71 2g31A9 HIS 44 HB2 -0.02 0.03 -0.38 -0.04 3.26 2.85 2g31A9 VAL 45 H 0.03 0.47 0.17 -0.55 8.24 8.36 2g31A9 VAL 45 HA 0.02 0.25 0.89 -0.75 4.13 4.53 2g31A9 VAL 45 HB 0.01 0.03 0.05 -0.04 2.12 2.17 2g31A9 VAL 45 HG13 0.01 0.02 0.04 -0.04 0.97 1.01 2g31A9 VAL 45 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2g31A9 ASN 46 H -0.03 0.28 -0.28 -0.55 8.53 7.96 2g31A9 ASN 46 HA 0.06 0.07 0.28 -0.75 4.76 4.42 2g31A9 ASN 46 HB3 -0.24 0.13 -0.00 -0.04 2.79 2.63 2g31A9 ASN 46 HD21 -0.06 -0.16 -0.14 -0.04 7.03 6.62 2g31A9 ASN 46 HD22 -0.12 0.17 -0.10 -0.04 7.74 7.65 2g31A9 ASN 46 HB2 -0.14 -0.09 0.19 -0.04 2.88 2.80 2g31A9 CYS 47 H -0.01 0.14 -0.81 -0.55 8.50 7.27 2g31A9 CYS 47 HA 0.04 -0.11 0.65 -0.75 4.58 4.41 2g31A9 CYS 47 HB3 -0.11 0.05 -0.09 -0.04 2.97 2.78 2g31A9 CYS 47 HB2 -0.06 0.08 -0.07 -0.04 2.97 2.88 2g31A9 THR 48 H 0.01 0.14 -0.24 -0.55 8.28 7.64 2g31A9 THR 48 HA 0.00 0.16 0.65 -0.75 4.39 4.44 2g31A9 THR 48 HB 0.01 -0.00 0.21 -0.04 4.32 4.50 2g31A9 THR 48 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2g31A9 ILE 49 H 0.03 0.94 0.11 -0.55 8.25 8.78 2g31A9 ILE 49 HA 0.02 0.16 0.47 -0.75 4.18 4.08 2g31A9 ILE 49 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2g31A9 ILE 49 HG13 0.07 0.00 -0.03 -0.04 1.21 1.21 2g31A9 ILE 49 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2g31A9 ILE 49 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.75 2g31A9 ILE 49 HG12 0.04 -0.08 -0.40 -0.04 1.49 1.01 2g31A9 LYS 50 H 0.04 0.11 -0.81 -0.55 8.42 7.20 2g31A9 LYS 50 HA 0.03 0.12 0.60 -0.75 4.32 4.33 2g31A9 LYS 50 HB3 0.03 -0.12 0.03 -0.04 1.79 1.69 2g31A9 LYS 50 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 2g31A9 LYS 50 HD3 0.24 -0.11 0.10 -0.04 1.68 1.86 2g31A9 LYS 50 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2g31A9 LYS 50 HB2 0.06 0.21 0.24 -0.04 1.87 2.34 2g31A9 LYS 50 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 2g31A9 LYS 50 HD2 0.12 0.02 -0.03 -0.04 1.69 1.75 2g31A9 LYS 50 HE2 0.04 0.07 0.06 -0.04 2.99 3.11 2g31A9 GLU 51 H 0.01 0.48 -0.05 -0.55 8.60 8.49 2g31A9 GLU 51 HA 0.02 -0.17 0.25 -0.75 4.29 3.64 2g31A9 GLU 51 HB3 -0.02 0.06 0.12 -0.04 1.99 2.12 2g31A9 GLU 51 HG3 -0.00 0.04 -0.33 -0.04 2.34 2.00 2g31A9 GLU 51 HB2 -0.02 0.08 0.05 -0.04 2.09 2.16 2g31A9 GLU 51 HG2 0.00 0.12 -0.04 -0.04 2.34 2.38 2g31A9 LEU 52 H 0.02 -0.07 -1.16 -0.55 8.37 6.61 2g31A9 LEU 52 HA 0.01 0.16 0.62 -0.75 4.35 4.39 2g31A9 LEU 52 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 2g31A9 LEU 52 HG 0.01 0.03 0.06 -0.04 1.64 1.69 2g31A9 LEU 52 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2g31A9 LEU 52 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2g31A9 LEU 52 HB2 0.01 0.28 0.08 -0.04 1.64 1.96 2g31A9 ARG 53 H 0.02 0.09 -0.21 -0.55 8.46 7.80 2g31A9 ARG 53 HA 0.00 0.16 0.74 -0.75 4.34 4.49 2g31A9 ARG 53 HB3 0.01 -0.16 0.35 -0.04 1.80 1.96 2g31A9 ARG 53 HG3 -0.00 -0.05 0.13 -0.04 1.67 1.70 2g31A9 ARG 53 HD3 -0.01 0.05 -0.33 -0.04 3.22 2.90 2g31A9 ARG 53 HB2 0.01 0.03 0.18 -0.04 1.90 2.07 2g31A9 ARG 53 HG2 -0.01 0.05 0.02 -0.04 1.67 1.70 2g31A9 ARG 53 HD2 0.00 -0.19 0.02 -0.04 3.22 3.02 2g31A9 ARG 54 H 0.02 0.09 0.25 -0.55 8.46 8.27 2g31A9 ARG 54 HA 0.02 0.16 0.49 -0.75 4.34 4.25 2g31A9 ARG 54 HB3 0.05 -0.43 0.10 -0.04 1.80 1.49 2g31A9 ARG 54 HG3 0.03 0.15 0.03 -0.04 1.67 1.83 2g31A9 ARG 54 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2g31A9 ARG 54 HB2 0.01 0.04 0.15 -0.04 1.90 2.07 2g31A9 ARG 54 HG2 0.06 -0.13 0.02 -0.04 1.67 1.57 2g31A9 ARG 54 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 2g31A9 LEU 55 H 0.05 0.30 -0.12 -0.55 8.37 8.06 2g31A9 LEU 55 HA 0.05 0.19 0.32 -0.75 4.35 4.15 2g31A9 LEU 55 HB3 0.15 0.01 0.25 -0.04 1.64 2.00 2g31A9 LEU 55 HG 0.05 0.06 0.14 -0.04 1.64 1.85 2g31A9 LEU 55 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2g31A9 LEU 55 HD23 0.10 -0.03 0.06 -0.04 0.89 0.98 2g31A9 LEU 55 HB2 0.06 0.11 -0.64 -0.04 1.64 1.13 2g31A9 PHE 56 H 0.14 -0.27 -0.30 -0.55 8.34 7.36 2g31A9 PHE 56 HA -0.01 0.22 0.59 -0.75 4.62 4.67 2g31A9 PHE 56 HB3 -0.02 0.02 -0.18 -0.04 3.06 2.84 2g31A9 PHE 56 HD2 -0.01 0.07 -0.14 -0.04 7.28 7.16 2g31A9 PHE 56 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2g31A9 PHE 56 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.24 2g31A9 PHE 56 HB2 -0.02 0.04 -0.34 -0.04 3.15 2.80 2g31A9 LEU 57 H 0.12 0.00 -0.02 -0.55 8.37 7.92 2g31A9 LEU 57 HA 0.04 0.18 0.23 -0.75 4.35 4.05 2g31A9 LEU 57 HB3 -0.01 -0.14 -0.10 -0.04 1.64 1.35 2g31A9 LEU 57 HG -0.06 0.21 -0.06 -0.04 1.64 1.70 2g31A9 LEU 57 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 2g31A9 LEU 57 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 2g31A9 LEU 57 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 2g31A9 VAL 58 H 0.02 -0.19 -0.57 -0.55 8.24 6.94 2g31A9 VAL 58 HA -0.00 -0.11 0.32 -0.75 4.13 3.59 2g31A9 VAL 58 HB -0.05 0.26 -0.15 -0.04 2.12 2.14 2g31A9 VAL 58 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 2g31A9 VAL 58 HG23 -0.08 -0.05 -0.14 -0.04 0.95 0.63 2g31A9 ASP 59 H 0.07 0.00 0.03 -0.55 8.40 7.95 2g31A9 ASP 59 HA 0.30 -0.04 0.06 -0.75 4.63 4.20 2g31A9 ASP 59 HB3 0.02 0.27 -0.24 -0.04 2.70 2.71 2g31A9 ASP 59 HB2 0.01 -0.15 -0.13 -0.04 2.71 2.40 2g31A9 ASP 60 H -0.20 0.05 -0.10 -0.55 8.40 7.60 2g31A9 ASP 60 HA -0.81 0.01 0.14 -0.75 4.63 3.22 2g31A9 ASP 60 HB3 0.07 -0.08 -0.35 -0.04 2.70 2.30 2g31A9 ASP 60 HB2 -0.26 -0.03 0.02 -0.04 2.71 2.40