============================================================================= 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 -9.574 -9.365 36.801 -99.200 -91.000 HIS 17 0.900 12.691 -3.301 24.325 -99.200 -91.000 PHE 19 1.000 12.099 7.633 22.798 -99.200 -91.000 TYR 22 0.840 3.651 4.655 25.830 -99.200 -91.000 TYR 37 0.840 -15.530 -6.578 15.063 -99.200 -91.000 HIS 44 0.900 -22.842 2.250 19.760 -99.200 -91.000 PHE 56 1.000 -10.507 7.287 8.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A15 ARG 1 HA 0.01 -0.11 0.16 -0.75 4.34 3.65 2g31A15 ARG 1 HB3 0.02 -0.11 -0.03 -0.04 1.80 1.64 2g31A15 ARG 1 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 2g31A15 ARG 1 HD3 0.02 0.01 -0.25 -0.04 3.22 2.95 2g31A15 ARG 1 HB2 0.02 0.01 0.08 -0.04 1.90 1.96 2g31A15 ARG 1 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2g31A15 ARG 1 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.03 2g31A15 ILE 2 H 0.02 0.10 0.03 -0.55 8.25 7.86 2g31A15 ILE 2 HA 0.05 0.01 0.33 -0.75 4.18 3.82 2g31A15 ILE 2 HB 0.05 0.06 -0.08 -0.04 1.89 1.87 2g31A15 ILE 2 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 2g31A15 ILE 2 HG23 0.06 -0.01 0.07 -0.04 0.93 1.01 2g31A15 ILE 2 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2g31A15 ILE 2 HG12 0.02 -0.04 -0.14 -0.04 1.49 1.29 2g31A15 TYR 3 H 0.04 0.09 -0.18 -0.55 8.29 7.69 2g31A15 TYR 3 HA 0.00 -0.01 0.35 -0.75 4.56 4.15 2g31A15 TYR 3 HB3 0.00 0.03 0.30 -0.04 2.98 3.27 2g31A15 TYR 3 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.03 2g31A15 TYR 3 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 2g31A15 TYR 3 HB2 0.00 -0.08 -0.56 -0.04 3.06 2.38 2g31A15 LYS 4 H 0.15 0.79 0.11 -0.55 8.42 8.92 2g31A15 LYS 4 HA 0.10 0.04 0.68 -0.75 4.32 4.38 2g31A15 LYS 4 HB3 0.03 0.06 0.14 -0.04 1.79 1.97 2g31A15 LYS 4 HG3 0.02 -0.19 0.11 -0.04 1.46 1.36 2g31A15 LYS 4 HD3 0.01 0.02 0.15 -0.04 1.68 1.82 2g31A15 LYS 4 HE3 0.02 -0.08 0.03 -0.04 2.99 2.92 2g31A15 LYS 4 HB2 0.03 -0.33 0.23 -0.04 1.87 1.76 2g31A15 LYS 4 HG2 0.05 0.37 0.04 -0.04 1.46 1.87 2g31A15 LYS 4 HD2 0.00 -0.07 0.06 -0.04 1.69 1.64 2g31A15 LYS 4 HE2 0.05 0.26 0.16 -0.04 2.99 3.41 2g31A15 GLY 5 H 0.03 -0.05 0.15 -0.55 8.43 8.01 2g31A15 GLY 5 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 2g31A15 GLY 5 HA3 0.02 0.37 0.80 -0.51 4.01 4.69 2g31A15 VAL 6 H 0.03 -0.01 -0.13 -0.55 8.24 7.58 2g31A15 VAL 6 HA 0.01 0.27 0.99 -0.75 4.13 4.65 2g31A15 VAL 6 HB 0.02 0.00 0.06 -0.04 2.12 2.17 2g31A15 VAL 6 HG13 0.01 0.00 -0.07 -0.04 0.97 0.88 2g31A15 VAL 6 HG23 0.01 0.04 -0.19 -0.04 0.95 0.76 2g31A15 ILE 7 H 0.02 0.14 0.15 -0.55 8.25 8.02 2g31A15 ILE 7 HA 0.01 0.14 0.41 -0.75 4.18 3.99 2g31A15 ILE 7 HB 0.01 0.08 0.06 -0.04 1.89 2.00 2g31A15 ILE 7 HG13 0.01 -0.08 -0.00 -0.04 1.21 1.10 2g31A15 ILE 7 HG23 0.02 0.04 0.04 -0.04 0.93 0.99 2g31A15 ILE 7 HD13 -0.00 0.05 -0.02 -0.04 0.88 0.87 2g31A15 ILE 7 HG12 0.03 -0.02 0.14 -0.04 1.49 1.60 2g31A15 GLN 8 H 0.02 -0.10 -0.38 -0.55 8.47 7.46 2g31A15 GLN 8 HA 0.01 0.17 0.40 -0.75 4.36 4.19 2g31A15 GLN 8 HB3 0.01 0.10 -0.06 -0.04 2.02 2.02 2g31A15 GLN 8 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 2g31A15 GLN 8 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 2g31A15 GLN 8 HE22 0.00 0.06 0.02 -0.04 7.69 7.73 2g31A15 GLN 8 HB2 0.01 -0.19 0.07 -0.04 2.15 2.00 2g31A15 GLN 8 HG2 0.01 0.06 -0.05 -0.04 2.40 2.38 2g31A15 ALA 9 H 0.01 0.14 -0.26 -0.55 8.40 7.74 2g31A15 ALA 9 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2g31A15 ALA 9 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2g31A15 ILE 10 H 0.01 0.59 -0.14 -0.55 8.25 8.16 2g31A15 ILE 10 HA -0.00 0.03 0.35 -0.75 4.18 3.80 2g31A15 ILE 10 HB 0.01 0.02 0.08 -0.04 1.89 1.96 2g31A15 ILE 10 HG13 0.00 0.09 0.08 -0.04 1.21 1.35 2g31A15 ILE 10 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2g31A15 ILE 10 HD13 0.01 -0.05 -0.23 -0.04 0.88 0.57 2g31A15 ILE 10 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 2g31A15 GLN 11 H 0.01 0.36 -0.60 -0.55 8.47 7.68 2g31A15 GLN 11 HA 0.02 0.01 0.37 -0.75 4.36 4.00 2g31A15 GLN 11 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 2g31A15 GLN 11 HG3 0.01 0.04 0.04 -0.04 2.39 2.45 2g31A15 GLN 11 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2g31A15 GLN 11 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 2g31A15 GLN 11 HB2 0.01 0.20 0.26 -0.04 2.15 2.58 2g31A15 GLN 11 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2g31A15 LYS 12 H 0.01 0.45 -0.26 -0.55 8.42 8.06 2g31A15 LYS 12 HA 0.01 0.05 0.45 -0.75 4.32 4.08 2g31A15 LYS 12 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 2g31A15 LYS 12 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2g31A15 LYS 12 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2g31A15 LYS 12 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2g31A15 LYS 12 HB2 0.01 0.14 0.26 -0.04 1.87 2.24 2g31A15 LYS 12 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2g31A15 LYS 12 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 2g31A15 LYS 12 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2g31A15 SER 13 H 0.00 0.36 -0.13 -0.55 8.46 8.15 2g31A15 SER 13 HA 0.01 0.08 0.56 -0.75 4.49 4.39 2g31A15 SER 13 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.86 2g31A15 SER 13 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2g31A15 ASP 14 H 0.00 0.32 -0.31 -0.55 8.40 7.86 2g31A15 ASP 14 HA -0.03 0.06 0.57 -0.75 4.63 4.48 2g31A15 ASP 14 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 2g31A15 ASP 14 HB2 0.01 0.17 0.04 -0.04 2.71 2.89 2g31A15 GLU 15 H 0.03 0.39 -0.16 -0.55 8.60 8.31 2g31A15 GLU 15 HA 0.05 0.14 0.84 -0.75 4.29 4.56 2g31A15 GLU 15 HB3 0.02 0.00 0.07 -0.04 1.99 2.05 2g31A15 GLU 15 HG3 0.02 0.16 0.19 -0.04 2.34 2.67 2g31A15 GLU 15 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 2g31A15 GLU 15 HG2 0.01 -0.12 -0.05 -0.04 2.34 2.15 2g31A15 GLY 16 H 0.05 0.34 -0.08 -0.55 8.43 8.19 2g31A15 GLY 16 HA2 0.05 -0.03 0.39 -0.51 4.01 3.91 2g31A15 GLY 16 HA3 0.08 -0.00 0.36 -0.51 4.01 3.94 2g31A15 HIS 17 H 0.16 0.05 -0.80 -0.55 8.41 7.27 2g31A15 HIS 17 HA -0.02 0.10 0.63 -0.75 4.63 4.59 2g31A15 HIS 17 HB3 -0.02 -0.10 0.06 -0.04 3.20 3.09 2g31A15 HIS 17 HD2 -0.03 -0.09 0.03 -0.04 6.97 6.83 2g31A15 HIS 17 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 2g31A15 HIS 17 HB2 0.00 0.10 -0.02 -0.04 3.26 3.31 2g31A15 PRO 18 HA 0.01 0.25 0.52 -0.51 4.44 4.71 2g31A15 PRO 18 HB3 -0.10 0.13 0.16 -0.04 2.02 2.17 2g31A15 PRO 18 HG3 -0.21 0.12 0.11 -0.04 2.03 2.02 2g31A15 PRO 18 HD3 -0.34 0.23 0.24 -0.04 3.65 3.74 2g31A15 PRO 18 HB2 -0.43 -0.15 0.18 -0.04 2.28 1.84 2g31A15 PRO 18 HG2 -0.26 -0.07 0.10 -0.04 2.03 1.76 2g31A15 PRO 18 HD2 -0.13 0.02 0.21 -0.04 3.68 3.73 2g31A15 PHE 19 H 0.18 0.20 0.18 -0.55 8.34 8.35 2g31A15 PHE 19 HA 0.03 0.15 0.40 -0.75 4.62 4.45 2g31A15 PHE 19 HB3 -0.01 0.06 0.16 -0.04 3.06 3.22 2g31A15 PHE 19 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 2g31A15 PHE 19 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 2g31A15 PHE 19 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 2g31A15 PHE 19 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 2g31A15 ARG 20 H -0.73 0.03 -0.47 -0.55 8.46 6.74 2g31A15 ARG 20 HA -0.14 0.11 0.39 -0.75 4.34 3.95 2g31A15 ARG 20 HB3 -0.18 0.04 -0.01 -0.04 1.80 1.61 2g31A15 ARG 20 HG3 -0.18 0.02 0.03 -0.04 1.67 1.51 2g31A15 ARG 20 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 2g31A15 ARG 20 HB2 -0.58 -0.01 0.08 -0.04 1.90 1.35 2g31A15 ARG 20 HG2 -0.07 -0.02 0.06 -0.04 1.67 1.59 2g31A15 ARG 20 HD2 -0.08 0.03 0.00 -0.04 3.22 3.13 2g31A15 ALA 21 H -0.02 0.30 -0.17 -0.55 8.40 7.97 2g31A15 ALA 21 HA 0.05 0.00 0.41 -0.75 4.34 4.04 2g31A15 ALA 21 HB3 0.14 0.09 0.04 -0.04 1.41 1.64 2g31A15 TYR 22 H 0.21 0.29 -0.33 -0.55 8.29 7.90 2g31A15 TYR 22 HA 0.03 0.04 0.33 -0.75 4.56 4.20 2g31A15 TYR 22 HB3 0.09 0.25 0.07 -0.04 2.98 3.36 2g31A15 TYR 22 HD2 0.05 0.03 0.01 -0.04 7.15 7.20 2g31A15 TYR 22 HE2 0.02 -0.01 0.00 -0.04 6.85 6.83 2g31A15 TYR 22 HB2 0.07 0.02 0.12 -0.04 3.06 3.23 2g31A15 LEU 23 H 0.11 0.37 -0.65 -0.55 8.37 7.65 2g31A15 LEU 23 HA -0.05 0.10 0.64 -0.75 4.35 4.29 2g31A15 LEU 23 HB3 0.03 -0.02 0.07 -0.04 1.64 1.69 2g31A15 LEU 23 HG 0.08 0.00 0.01 -0.04 1.64 1.70 2g31A15 LEU 23 HD13 0.09 -0.01 0.01 -0.04 0.93 0.99 2g31A15 LEU 23 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2g31A15 LEU 23 HB2 0.09 0.11 0.20 -0.04 1.64 2.01 2g31A15 GLU 24 H 0.02 0.42 0.17 -0.55 8.60 8.67 2g31A15 GLU 24 HA -0.01 0.03 0.42 -0.75 4.29 3.98 2g31A15 GLU 24 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 2g31A15 GLU 24 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2g31A15 GLU 24 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2g31A15 GLU 24 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2g31A15 SER 25 H -0.01 0.85 -0.33 -0.55 8.46 8.43 2g31A15 SER 25 HA -0.02 0.03 0.45 -0.75 4.49 4.19 2g31A15 SER 25 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.80 2g31A15 SER 25 HB2 -0.04 0.06 0.06 -0.04 3.95 4.00 2g31A15 GLU 26 H -0.13 0.50 -0.07 -0.55 8.60 8.36 2g31A15 GLU 26 HA -0.09 -0.01 0.39 -0.75 4.29 3.84 2g31A15 GLU 26 HB3 -0.13 0.06 0.08 -0.04 1.99 1.96 2g31A15 GLU 26 HG3 -0.16 -0.02 0.07 -0.04 2.34 2.18 2g31A15 GLU 26 HB2 -0.28 0.19 0.24 -0.04 2.09 2.20 2g31A15 GLU 26 HG2 -0.09 -0.07 0.13 -0.04 2.34 2.27 2g31A15 VAL 27 H -0.04 0.33 -0.62 -0.55 8.24 7.36 2g31A15 VAL 27 HA -0.02 0.11 0.60 -0.75 4.13 4.06 2g31A15 VAL 27 HB -0.02 0.04 0.17 -0.04 2.12 2.27 2g31A15 VAL 27 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2g31A15 VAL 27 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.78 2g31A15 ALA 28 H -0.02 0.67 0.05 -0.55 8.40 8.55 2g31A15 ALA 28 HA -0.01 0.04 0.58 -0.75 4.34 4.20 2g31A15 ALA 28 HB3 -0.01 0.05 0.16 -0.04 1.41 1.56 2g31A15 ILE 29 H -0.03 0.50 -0.29 -0.55 8.25 7.88 2g31A15 ILE 29 HA -0.01 0.05 0.56 -0.75 4.18 4.02 2g31A15 ILE 29 HB -0.04 0.06 0.11 -0.04 1.89 1.98 2g31A15 ILE 29 HG13 -0.03 -0.07 -0.16 -0.04 1.21 0.92 2g31A15 ILE 29 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2g31A15 ILE 29 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 2g31A15 ILE 29 HG12 -0.02 0.07 -0.01 -0.04 1.49 1.49 2g31A15 SER 30 H -0.02 0.34 -0.51 -0.55 8.46 7.72 2g31A15 SER 30 HA -0.01 0.02 0.47 -0.75 4.49 4.21 2g31A15 SER 30 HB3 -0.02 0.22 0.21 -0.04 3.93 4.31 2g31A15 SER 30 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.90 2g31A15 GLU 31 H -0.01 0.30 -0.48 -0.55 8.60 7.87 2g31A15 GLU 31 HA -0.00 0.05 0.38 -0.75 4.29 3.96 2g31A15 GLU 31 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 2g31A15 GLU 31 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.35 2g31A15 GLU 31 HB2 -0.00 0.12 0.04 -0.04 2.09 2.20 2g31A15 GLU 31 HG2 -0.01 0.07 0.18 -0.04 2.34 2.55 2g31A15 GLU 32 H 0.00 0.33 -0.45 -0.55 8.60 7.94 2g31A15 GLU 32 HA 0.02 0.11 0.58 -0.75 4.29 4.24 2g31A15 GLU 32 HB3 0.01 -0.05 0.00 -0.04 1.99 1.92 2g31A15 GLU 32 HG3 0.00 0.07 0.00 -0.04 2.34 2.37 2g31A15 GLU 32 HB2 0.00 0.20 0.11 -0.04 2.09 2.37 2g31A15 GLU 32 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2g31A15 LEU 33 H 0.01 0.31 -0.32 -0.55 8.37 7.83 2g31A15 LEU 33 HA 0.02 0.03 0.42 -0.75 4.35 4.07 2g31A15 LEU 33 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 2g31A15 LEU 33 HG -0.00 0.05 0.06 -0.04 1.64 1.71 2g31A15 LEU 33 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2g31A15 LEU 33 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2g31A15 LEU 33 HB2 0.00 0.18 0.30 -0.04 1.64 2.08 2g31A15 VAL 34 H 0.01 0.46 -0.21 -0.55 8.24 7.95 2g31A15 VAL 34 HA 0.01 -0.04 0.41 -0.75 4.13 3.76 2g31A15 VAL 34 HB -0.02 -0.00 0.11 -0.04 2.12 2.16 2g31A15 VAL 34 HG13 0.00 -0.00 0.06 -0.04 0.97 0.98 2g31A15 VAL 34 HG23 -0.10 -0.01 0.04 -0.04 0.95 0.84 2g31A15 GLN 35 H 0.05 0.25 -0.66 -0.55 8.47 7.56 2g31A15 GLN 35 HA 0.16 0.10 0.66 -0.75 4.36 4.53 2g31A15 GLN 35 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 2g31A15 GLN 35 HG3 0.08 -0.04 0.15 -0.04 2.39 2.54 2g31A15 GLN 35 HE21 0.06 -0.02 0.03 -0.04 6.97 7.00 2g31A15 GLN 35 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2g31A15 GLN 35 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 2g31A15 GLN 35 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2g31A15 LYS 36 H 0.08 0.38 -0.19 -0.55 8.42 8.13 2g31A15 LYS 36 HA 0.03 0.07 0.58 -0.75 4.32 4.25 2g31A15 LYS 36 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2g31A15 LYS 36 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 2g31A15 LYS 36 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 2g31A15 LYS 36 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2g31A15 LYS 36 HB2 0.03 0.12 0.14 -0.04 1.87 2.12 2g31A15 LYS 36 HG2 0.01 -0.08 0.12 -0.04 1.46 1.47 2g31A15 LYS 36 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 2g31A15 LYS 36 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2g31A15 TYR 37 H 0.24 0.37 -0.32 -0.55 8.29 8.03 2g31A15 TYR 37 HA -0.01 -0.08 0.37 -0.75 4.56 4.09 2g31A15 TYR 37 HB3 -0.00 0.22 0.16 -0.04 2.98 3.31 2g31A15 TYR 37 HD2 0.00 -0.01 0.02 -0.04 7.15 7.13 2g31A15 TYR 37 HE2 0.01 0.10 -0.04 -0.04 6.85 6.87 2g31A15 TYR 37 HB2 -0.01 -0.07 0.15 -0.04 3.06 3.09 2g31A15 SER 38 H -0.11 0.27 -0.37 -0.55 8.46 7.71 2g31A15 SER 38 HA -1.05 0.04 0.34 -0.75 4.49 3.06 2g31A15 SER 38 HB3 -0.14 0.03 -0.05 -0.04 3.93 3.72 2g31A15 SER 38 HB2 -0.08 0.15 0.12 -0.04 3.95 4.10 2g31A15 ASN 39 H -0.11 0.19 -0.34 -0.55 8.53 7.73 2g31A15 ASN 39 HA -0.08 0.11 0.57 -0.75 4.76 4.61 2g31A15 ASN 39 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 2g31A15 ASN 39 HD21 -0.02 0.02 -0.12 -0.04 7.03 6.87 2g31A15 ASN 39 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 2g31A15 ASN 39 HB2 -0.03 0.01 0.15 -0.04 2.88 2.97 2g31A15 SER 40 H -0.05 1.07 0.20 -0.55 8.46 9.14 2g31A15 SER 40 HA -0.03 0.04 0.24 -0.75 4.49 3.98 2g31A15 SER 40 HB3 -0.02 -0.19 -0.24 -0.04 3.93 3.44 2g31A15 SER 40 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.87 2g31A15 ALA 41 H -0.14 0.41 -0.90 -0.55 8.40 7.22 2g31A15 ALA 41 HA -0.05 -0.52 0.32 -0.75 4.34 3.33 2g31A15 ALA 41 HB3 -0.15 0.07 0.08 -0.04 1.41 1.38 2g31A15 LEU 42 H -0.07 0.19 0.05 -0.55 8.37 8.00 2g31A15 LEU 42 HA -0.02 -0.03 0.35 -0.75 4.35 3.89 2g31A15 LEU 42 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.73 2g31A15 LEU 42 HG -0.04 -0.01 0.12 -0.04 1.64 1.68 2g31A15 LEU 42 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 2g31A15 LEU 42 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2g31A15 LEU 42 HB2 -0.03 0.17 -0.22 -0.04 1.64 1.52 2g31A15 GLY 43 H 0.00 0.04 -0.27 -0.55 8.43 7.66 2g31A15 GLY 43 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 2g31A15 GLY 43 HA3 0.04 0.22 0.93 -0.51 4.01 4.68 2g31A15 HIS 44 H 0.05 0.40 -0.10 -0.55 8.41 8.22 2g31A15 HIS 44 HA 0.01 -0.08 0.47 -0.75 4.63 4.28 2g31A15 HIS 44 HB3 0.00 -0.00 -0.15 -0.04 3.20 3.01 2g31A15 HIS 44 HD2 0.00 0.03 0.08 -0.04 6.97 7.04 2g31A15 HIS 44 HE1 0.01 0.01 -0.09 -0.04 7.75 7.64 2g31A15 HIS 44 HB2 0.01 0.14 0.14 -0.04 3.26 3.51 2g31A15 VAL 45 H -0.09 -0.13 0.15 -0.55 8.24 7.62 2g31A15 VAL 45 HA -0.31 0.13 0.65 -0.75 4.13 3.85 2g31A15 VAL 45 HB -0.06 0.10 -0.05 -0.04 2.12 2.06 2g31A15 VAL 45 HG13 -0.08 -0.03 0.08 -0.04 0.97 0.90 2g31A15 VAL 45 HG23 -0.05 0.09 -0.23 -0.04 0.95 0.72 2g31A15 ASN 46 H -0.04 0.24 -0.04 -0.55 8.53 8.15 2g31A15 ASN 46 HA 0.05 0.08 0.32 -0.75 4.76 4.45 2g31A15 ASN 46 HB3 -0.04 0.31 0.15 -0.04 2.79 3.17 2g31A15 ASN 46 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 2g31A15 ASN 46 HD22 0.08 0.13 -0.06 -0.04 7.74 7.85 2g31A15 ASN 46 HB2 0.29 -0.14 0.14 -0.04 2.88 3.13 2g31A15 CYS 47 H -0.04 0.02 -0.67 -0.55 8.50 7.26 2g31A15 CYS 47 HA 0.05 0.05 0.44 -0.75 4.58 4.37 2g31A15 CYS 47 HB3 0.09 0.03 -0.07 -0.04 2.97 2.98 2g31A15 CYS 47 HB2 0.07 0.14 -0.15 -0.04 2.97 3.00 2g31A15 THR 48 H -0.13 0.23 -0.15 -0.55 8.28 7.69 2g31A15 THR 48 HA -0.03 0.14 0.61 -0.75 4.39 4.36 2g31A15 THR 48 HB -0.13 0.08 0.14 -0.04 4.32 4.37 2g31A15 THR 48 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.14 2g31A15 ILE 49 H -0.03 0.77 0.05 -0.55 8.25 8.49 2g31A15 ILE 49 HA -0.01 0.14 0.42 -0.75 4.18 3.97 2g31A15 ILE 49 HB 0.00 0.03 0.01 -0.04 1.89 1.89 2g31A15 ILE 49 HG13 0.05 0.04 0.11 -0.04 1.21 1.37 2g31A15 ILE 49 HG23 -0.02 -0.04 -0.29 -0.04 0.93 0.54 2g31A15 ILE 49 HD13 0.05 0.02 -0.31 -0.04 0.88 0.60 2g31A15 ILE 49 HG12 0.06 -0.04 -0.08 -0.04 1.49 1.38 2g31A15 LYS 50 H 0.02 0.34 -0.35 -0.55 8.42 7.87 2g31A15 LYS 50 HA 0.01 0.06 0.49 -0.75 4.32 4.12 2g31A15 LYS 50 HB3 0.01 -0.16 -0.08 -0.04 1.79 1.51 2g31A15 LYS 50 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2g31A15 LYS 50 HD3 -0.07 -0.08 -0.03 -0.04 1.68 1.45 2g31A15 LYS 50 HE3 -0.76 0.01 0.10 -0.04 2.99 2.30 2g31A15 LYS 50 HB2 0.02 0.21 0.18 -0.04 1.87 2.24 2g31A15 LYS 50 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2g31A15 LYS 50 HD2 0.08 0.24 0.14 -0.04 1.69 2.11 2g31A15 LYS 50 HE2 -0.06 0.03 0.14 -0.04 2.99 3.06 2g31A15 GLU 51 H -0.01 0.29 -0.46 -0.55 8.60 7.87 2g31A15 GLU 51 HA -0.05 -0.14 0.29 -0.75 4.29 3.63 2g31A15 GLU 51 HB3 -0.04 0.08 -0.04 -0.04 1.99 1.95 2g31A15 GLU 51 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.23 2g31A15 GLU 51 HB2 -0.02 0.09 0.21 -0.04 2.09 2.33 2g31A15 GLU 51 HG2 -0.08 0.03 0.02 -0.04 2.34 2.26 2g31A15 LEU 52 H -0.02 0.08 -0.93 -0.55 8.37 6.95 2g31A15 LEU 52 HA -0.04 0.18 0.71 -0.75 4.35 4.45 2g31A15 LEU 52 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 2g31A15 LEU 52 HG -0.02 -0.05 -0.02 -0.04 1.64 1.52 2g31A15 LEU 52 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 2g31A15 LEU 52 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2g31A15 LEU 52 HB2 -0.02 0.09 0.08 -0.04 1.64 1.74 2g31A15 ARG 53 H -0.01 0.48 0.14 -0.55 8.46 8.52 2g31A15 ARG 53 HA -0.01 0.07 0.41 -0.75 4.34 4.06 2g31A15 ARG 53 HB3 0.00 -0.15 0.22 -0.04 1.80 1.83 2g31A15 ARG 53 HG3 0.00 -0.01 0.12 -0.04 1.67 1.74 2g31A15 ARG 53 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 2g31A15 ARG 53 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.99 2g31A15 ARG 53 HG2 -0.00 0.09 -0.17 -0.04 1.67 1.54 2g31A15 ARG 53 HD2 0.00 -0.11 -0.04 -0.04 3.22 3.03 2g31A15 ARG 54 H 0.00 0.05 0.16 -0.55 8.46 8.12 2g31A15 ARG 54 HA 0.04 0.18 0.60 -0.75 4.34 4.40 2g31A15 ARG 54 HB3 0.08 -0.44 0.06 -0.04 1.80 1.46 2g31A15 ARG 54 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2g31A15 ARG 54 HD3 0.11 0.11 -0.01 -0.04 3.22 3.39 2g31A15 ARG 54 HB2 0.02 -0.05 0.20 -0.04 1.90 2.02 2g31A15 ARG 54 HG2 0.03 0.09 0.02 -0.04 1.67 1.78 2g31A15 ARG 54 HD2 0.17 -0.13 -0.10 -0.04 3.22 3.12 2g31A15 LEU 55 H -0.02 0.62 0.10 -0.55 8.37 8.53 2g31A15 LEU 55 HA -0.12 0.10 0.33 -0.75 4.35 3.89 2g31A15 LEU 55 HB3 -0.24 0.02 0.35 -0.04 1.64 1.74 2g31A15 LEU 55 HG -0.19 -0.03 0.19 -0.04 1.64 1.57 2g31A15 LEU 55 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 2g31A15 LEU 55 HD23 -0.29 -0.04 0.10 -0.04 0.89 0.61 2g31A15 LEU 55 HB2 -0.08 0.11 -0.59 -0.04 1.64 1.03 2g31A15 PHE 56 H 0.06 -0.26 -0.10 -0.55 8.34 7.49 2g31A15 PHE 56 HA -0.01 0.21 0.55 -0.75 4.62 4.62 2g31A15 PHE 56 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.87 2g31A15 PHE 56 HD2 -0.01 -0.02 -0.09 -0.04 7.28 7.13 2g31A15 PHE 56 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 2g31A15 PHE 56 HZ -0.00 -0.04 0.00 -0.04 7.32 7.24 2g31A15 PHE 56 HB2 -0.01 -0.06 -0.24 -0.04 3.15 2.80 2g31A15 LEU 57 H 0.11 0.02 0.03 -0.55 8.37 7.99 2g31A15 LEU 57 HA 0.03 0.15 0.22 -0.75 4.35 4.00 2g31A15 LEU 57 HB3 -0.02 -0.10 -0.13 -0.04 1.64 1.35 2g31A15 LEU 57 HG -0.08 -0.01 0.00 -0.04 1.64 1.51 2g31A15 LEU 57 HD13 -0.09 0.03 -0.11 -0.04 0.93 0.72 2g31A15 LEU 57 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2g31A15 LEU 57 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 2g31A15 VAL 58 H 0.03 -0.17 -0.79 -0.55 8.24 6.77 2g31A15 VAL 58 HA 0.02 0.02 0.25 -0.75 4.13 3.67 2g31A15 VAL 58 HB 0.03 -0.01 -0.09 -0.04 2.12 2.01 2g31A15 VAL 58 HG13 0.05 0.03 -0.23 -0.04 0.97 0.78 2g31A15 VAL 58 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 2g31A15 ASP 59 H 0.03 -0.07 -0.13 -0.55 8.40 7.68 2g31A15 ASP 59 HA 0.11 -0.01 0.11 -0.75 4.63 4.08 2g31A15 ASP 59 HB3 0.07 0.22 -0.33 -0.04 2.70 2.62 2g31A15 ASP 59 HB2 0.10 -0.25 -0.22 -0.04 2.71 2.30 2g31A15 ASP 60 H -0.23 0.01 -0.05 -0.55 8.40 7.59 2g31A15 ASP 60 HA -0.15 0.17 0.13 -0.75 4.63 4.02 2g31A15 ASP 60 HB3 -1.41 -0.03 0.05 -0.04 2.70 1.28 2g31A15 ASP 60 HB2 -0.68 -0.03 0.08 -0.04 2.71 2.04