============================================================================= 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 0.372 -17.272 10.229 -99.200 -91.000 HIS 17 0.900 13.754 -0.791 19.327 -99.200 -91.000 PHE 19 1.000 9.752 8.265 25.662 -99.200 -91.000 TYR 22 0.840 4.773 4.016 26.917 -99.200 -91.000 TYR 37 0.840 -14.374 -7.109 14.472 -99.200 -91.000 HIS 44 0.900 -23.025 0.076 16.731 -99.200 -91.000 PHE 56 1.000 -9.924 6.484 8.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A8 ARG 1 HA 0.01 -0.04 0.17 -0.75 4.34 3.73 2g31A8 ARG 1 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 2g31A8 ARG 1 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.63 2g31A8 ARG 1 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 2g31A8 ARG 1 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 2g31A8 ARG 1 HG2 -0.01 0.02 0.02 -0.04 1.67 1.65 2g31A8 ARG 1 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2g31A8 ILE 2 H 0.04 0.10 0.06 -0.55 8.25 7.89 2g31A8 ILE 2 HA 0.05 -0.05 0.31 -0.75 4.18 3.73 2g31A8 ILE 2 HB 0.04 0.14 -0.04 -0.04 1.89 1.99 2g31A8 ILE 2 HG13 0.02 -0.05 0.03 -0.04 1.21 1.16 2g31A8 ILE 2 HG23 0.03 -0.00 0.05 -0.04 0.93 0.96 2g31A8 ILE 2 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 2g31A8 ILE 2 HG12 0.01 0.01 0.00 -0.04 1.49 1.48 2g31A8 TYR 3 H 0.12 -0.12 -0.12 -0.55 8.29 7.61 2g31A8 TYR 3 HA -0.00 0.16 0.61 -0.75 4.56 4.57 2g31A8 TYR 3 HB3 -0.00 -0.07 -0.09 -0.04 2.98 2.78 2g31A8 TYR 3 HD2 -0.00 0.08 0.04 -0.04 7.15 7.23 2g31A8 TYR 3 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.82 2g31A8 TYR 3 HB2 -0.00 0.32 -0.49 -0.04 3.06 2.85 2g31A8 LYS 4 H 0.11 0.18 0.04 -0.55 8.42 8.20 2g31A8 LYS 4 HA -0.00 0.13 0.64 -0.75 4.32 4.33 2g31A8 LYS 4 HB3 0.03 -0.07 0.19 -0.04 1.79 1.89 2g31A8 LYS 4 HG3 0.13 0.03 -0.02 -0.04 1.46 1.57 2g31A8 LYS 4 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 2g31A8 LYS 4 HE3 0.06 0.07 -0.01 -0.04 2.99 3.07 2g31A8 LYS 4 HB2 0.05 0.07 0.20 -0.04 1.87 2.15 2g31A8 LYS 4 HG2 0.06 0.01 0.02 -0.04 1.46 1.52 2g31A8 LYS 4 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 2g31A8 LYS 4 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 2g31A8 GLY 5 H -0.06 0.73 -0.05 -0.55 8.43 8.50 2g31A8 GLY 5 HA2 -0.01 0.13 0.58 -0.51 4.01 4.20 2g31A8 GLY 5 HA3 -0.03 0.15 0.25 -0.51 4.01 3.87 2g31A8 VAL 6 H -0.04 0.11 -0.06 -0.55 8.24 7.71 2g31A8 VAL 6 HA -0.02 0.20 0.73 -0.75 4.13 4.28 2g31A8 VAL 6 HB -0.05 0.06 0.08 -0.04 2.12 2.17 2g31A8 VAL 6 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.87 2g31A8 VAL 6 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 2g31A8 ILE 7 H -0.01 0.07 -0.21 -0.55 8.25 7.55 2g31A8 ILE 7 HA 0.00 0.15 0.50 -0.75 4.18 4.08 2g31A8 ILE 7 HB 0.01 0.02 0.08 -0.04 1.89 1.96 2g31A8 ILE 7 HG13 0.00 0.03 -0.03 -0.04 1.21 1.17 2g31A8 ILE 7 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2g31A8 ILE 7 HD13 0.01 -0.02 0.01 -0.04 0.88 0.83 2g31A8 ILE 7 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 2g31A8 GLN 8 H 0.00 0.10 -0.45 -0.55 8.47 7.58 2g31A8 GLN 8 HA 0.02 0.13 0.41 -0.75 4.36 4.17 2g31A8 GLN 8 HB3 0.01 0.09 0.05 -0.04 2.02 2.12 2g31A8 GLN 8 HG3 0.02 -0.05 -0.03 -0.04 2.39 2.29 2g31A8 GLN 8 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2g31A8 GLN 8 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2g31A8 GLN 8 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 2g31A8 GLN 8 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 2g31A8 ALA 9 H 0.00 0.25 -0.27 -0.55 8.40 7.83 2g31A8 ALA 9 HA 0.01 0.06 0.48 -0.75 4.34 4.14 2g31A8 ALA 9 HB3 -0.00 0.07 0.08 -0.04 1.41 1.52 2g31A8 ILE 10 H 0.00 0.46 -0.15 -0.55 8.25 8.01 2g31A8 ILE 10 HA -0.00 0.04 0.31 -0.75 4.18 3.78 2g31A8 ILE 10 HB 0.00 0.02 0.12 -0.04 1.89 1.99 2g31A8 ILE 10 HG13 -0.00 0.12 0.15 -0.04 1.21 1.43 2g31A8 ILE 10 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 2g31A8 ILE 10 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 2g31A8 ILE 10 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.47 2g31A8 GLN 11 H 0.01 0.14 -1.10 -0.55 8.47 6.97 2g31A8 GLN 11 HA 0.00 0.14 0.68 -0.75 4.36 4.43 2g31A8 GLN 11 HB3 0.02 0.17 0.17 -0.04 2.02 2.34 2g31A8 GLN 11 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.29 2g31A8 GLN 11 HE21 0.11 -0.03 -0.07 -0.04 6.97 6.94 2g31A8 GLN 11 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 2g31A8 GLN 11 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 2g31A8 GLN 11 HG2 0.05 -0.02 -0.36 -0.04 2.40 2.03 2g31A8 LYS 12 H 0.03 0.45 0.15 -0.55 8.42 8.50 2g31A8 LYS 12 HA 0.06 -0.01 0.43 -0.75 4.32 4.04 2g31A8 LYS 12 HB3 0.05 -0.04 0.03 -0.04 1.79 1.80 2g31A8 LYS 12 HG3 0.13 -0.01 0.05 -0.04 1.46 1.59 2g31A8 LYS 12 HD3 0.03 0.15 -0.19 -0.04 1.68 1.63 2g31A8 LYS 12 HE3 0.03 -0.05 -0.12 -0.04 2.99 2.81 2g31A8 LYS 12 HB2 0.03 0.06 0.26 -0.04 1.87 2.18 2g31A8 LYS 12 HG2 0.11 -0.08 0.02 -0.04 1.46 1.47 2g31A8 LYS 12 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2g31A8 LYS 12 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.91 2g31A8 SER 13 H 0.00 0.60 -0.30 -0.55 8.46 8.22 2g31A8 SER 13 HA -0.00 0.08 0.56 -0.75 4.49 4.36 2g31A8 SER 13 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.93 2g31A8 SER 13 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2g31A8 ASP 14 H -0.02 0.13 -0.46 -0.55 8.40 7.51 2g31A8 ASP 14 HA -0.02 0.09 0.57 -0.75 4.63 4.52 2g31A8 ASP 14 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 2g31A8 ASP 14 HB2 -0.01 0.29 0.30 -0.04 2.71 3.25 2g31A8 GLU 15 H -0.07 0.40 -0.12 -0.55 8.60 8.26 2g31A8 GLU 15 HA -0.12 0.17 0.79 -0.75 4.29 4.37 2g31A8 GLU 15 HB3 -0.68 -0.09 -0.09 -0.04 1.99 1.10 2g31A8 GLU 15 HG3 -0.07 0.04 -0.14 -0.04 2.34 2.13 2g31A8 GLU 15 HB2 -0.19 0.03 0.02 -0.04 2.09 1.91 2g31A8 GLU 15 HG2 -0.10 -0.03 -0.01 -0.04 2.34 2.16 2g31A8 GLY 16 H -0.09 0.25 -0.21 -0.55 8.43 7.83 2g31A8 GLY 16 HA2 -0.02 0.03 0.44 -0.51 4.01 3.94 2g31A8 GLY 16 HA3 -0.04 0.02 0.28 -0.51 4.01 3.75 2g31A8 HIS 17 H 0.03 0.03 0.04 -0.55 8.41 7.97 2g31A8 HIS 17 HA 0.04 0.25 0.54 -0.75 4.63 4.71 2g31A8 HIS 17 HB3 0.06 -0.23 0.01 -0.04 3.20 2.99 2g31A8 HIS 17 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 2g31A8 HIS 17 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 2g31A8 HIS 17 HB2 0.04 -0.06 0.04 -0.04 3.26 3.24 2g31A8 PRO 18 HA 0.11 0.23 0.56 -0.51 4.44 4.84 2g31A8 PRO 18 HB3 0.09 0.13 0.14 -0.04 2.02 2.33 2g31A8 PRO 18 HG3 0.09 0.16 0.15 -0.04 2.03 2.38 2g31A8 PRO 18 HD3 0.17 0.32 0.28 -0.04 3.65 4.38 2g31A8 PRO 18 HB2 0.15 0.00 0.17 -0.04 2.28 2.56 2g31A8 PRO 18 HG2 0.11 -0.09 0.20 -0.04 2.03 2.21 2g31A8 PRO 18 HD2 0.22 -0.07 0.23 -0.04 3.68 4.02 2g31A8 PHE 19 H 0.26 0.12 0.18 -0.55 8.34 8.34 2g31A8 PHE 19 HA -0.01 0.24 0.80 -0.75 4.62 4.90 2g31A8 PHE 19 HB3 0.01 0.04 -0.07 -0.04 3.06 2.99 2g31A8 PHE 19 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 2g31A8 PHE 19 HE2 -0.08 0.03 -0.01 -0.04 7.38 7.28 2g31A8 PHE 19 HZ -0.09 0.02 -0.00 -0.04 7.32 7.20 2g31A8 PHE 19 HB2 -0.00 -0.00 0.13 -0.04 3.15 3.24 2g31A8 ARG 20 H 0.15 0.07 0.04 -0.55 8.46 8.17 2g31A8 ARG 20 HA 0.04 0.12 0.33 -0.75 4.34 4.08 2g31A8 ARG 20 HB3 -0.29 0.05 -0.07 -0.04 1.80 1.45 2g31A8 ARG 20 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2g31A8 ARG 20 HD3 -0.10 0.05 0.02 -0.04 3.22 3.15 2g31A8 ARG 20 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.90 2g31A8 ARG 20 HG2 -0.12 0.04 0.05 -0.04 1.67 1.60 2g31A8 ARG 20 HD2 -0.33 0.03 0.03 -0.04 3.22 2.90 2g31A8 ALA 21 H 0.13 0.12 -0.58 -0.55 8.40 7.52 2g31A8 ALA 21 HA 0.07 0.03 0.32 -0.75 4.34 4.01 2g31A8 ALA 21 HB3 0.12 0.09 -0.05 -0.04 1.41 1.53 2g31A8 TYR 22 H 0.17 0.24 -0.15 -0.55 8.29 8.00 2g31A8 TYR 22 HA -0.07 -0.00 0.31 -0.75 4.56 4.04 2g31A8 TYR 22 HB3 -0.22 0.05 -0.06 -0.04 2.98 2.72 2g31A8 TYR 22 HD2 -0.16 -0.00 0.02 -0.04 7.15 6.97 2g31A8 TYR 22 HE2 -0.09 0.01 0.01 -0.04 6.85 6.74 2g31A8 TYR 22 HB2 -0.25 0.05 0.16 -0.04 3.06 2.97 2g31A8 LEU 23 H 0.06 0.25 -0.97 -0.55 8.37 7.17 2g31A8 LEU 23 HA 0.01 0.07 0.64 -0.75 4.35 4.32 2g31A8 LEU 23 HB3 0.02 0.10 0.20 -0.04 1.64 1.92 2g31A8 LEU 23 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 2g31A8 LEU 23 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 2g31A8 LEU 23 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2g31A8 LEU 23 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 2g31A8 GLU 24 H 0.00 0.71 0.34 -0.55 8.60 9.11 2g31A8 GLU 24 HA -0.01 0.02 0.42 -0.75 4.29 3.97 2g31A8 GLU 24 HB3 0.01 -0.05 0.01 -0.04 1.99 1.91 2g31A8 GLU 24 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 2g31A8 GLU 24 HB2 0.00 0.03 0.14 -0.04 2.09 2.23 2g31A8 GLU 24 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 2g31A8 SER 25 H -0.02 0.91 -0.35 -0.55 8.46 8.45 2g31A8 SER 25 HA -0.03 0.00 0.39 -0.75 4.49 4.10 2g31A8 SER 25 HB3 -0.14 0.15 -0.01 -0.04 3.93 3.89 2g31A8 SER 25 HB2 -0.05 -0.04 -0.11 -0.04 3.95 3.71 2g31A8 GLU 26 H -0.08 0.47 -0.12 -0.55 8.60 8.33 2g31A8 GLU 26 HA -0.07 -0.01 0.35 -0.75 4.29 3.80 2g31A8 GLU 26 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 2g31A8 GLU 26 HG3 -0.05 -0.05 0.10 -0.04 2.34 2.31 2g31A8 GLU 26 HB2 -0.06 0.19 0.27 -0.04 2.09 2.46 2g31A8 GLU 26 HG2 -0.04 0.02 0.07 -0.04 2.34 2.34 2g31A8 VAL 27 H -0.03 0.26 -0.76 -0.55 8.24 7.16 2g31A8 VAL 27 HA -0.01 0.10 0.63 -0.75 4.13 4.09 2g31A8 VAL 27 HB -0.01 0.19 0.18 -0.04 2.12 2.44 2g31A8 VAL 27 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.86 2g31A8 VAL 27 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 2g31A8 ALA 28 H -0.02 0.56 0.16 -0.55 8.40 8.56 2g31A8 ALA 28 HA -0.01 0.02 0.50 -0.75 4.34 4.09 2g31A8 ALA 28 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 2g31A8 ILE 29 H -0.03 0.64 -0.32 -0.55 8.25 7.99 2g31A8 ILE 29 HA -0.03 0.06 0.57 -0.75 4.18 4.03 2g31A8 ILE 29 HB -0.06 0.20 -0.04 -0.04 1.89 1.95 2g31A8 ILE 29 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.07 2g31A8 ILE 29 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.81 2g31A8 ILE 29 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 2g31A8 ILE 29 HG12 -0.04 -0.01 0.00 -0.04 1.49 1.40 2g31A8 SER 30 H -0.02 0.36 -0.36 -0.55 8.46 7.90 2g31A8 SER 30 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 2g31A8 SER 30 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 2g31A8 SER 30 HB2 -0.01 0.15 0.13 -0.04 3.95 4.17 2g31A8 GLU 31 H -0.02 0.31 -0.52 -0.55 8.60 7.83 2g31A8 GLU 31 HA -0.02 0.05 0.37 -0.75 4.29 3.93 2g31A8 GLU 31 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.97 2g31A8 GLU 31 HG3 -0.02 0.07 0.17 -0.04 2.34 2.53 2g31A8 GLU 31 HB2 -0.02 0.11 0.01 -0.04 2.09 2.15 2g31A8 GLU 31 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 2g31A8 GLU 32 H -0.01 0.42 -0.47 -0.55 8.60 8.00 2g31A8 GLU 32 HA -0.00 0.12 0.61 -0.75 4.29 4.27 2g31A8 GLU 32 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2g31A8 GLU 32 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2g31A8 GLU 32 HB2 -0.01 0.23 0.17 -0.04 2.09 2.43 2g31A8 GLU 32 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 2g31A8 LEU 33 H -0.00 0.35 -0.20 -0.55 8.37 7.96 2g31A8 LEU 33 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2g31A8 LEU 33 HB3 0.01 -0.10 0.02 -0.04 1.64 1.53 2g31A8 LEU 33 HG -0.00 0.05 0.07 -0.04 1.64 1.72 2g31A8 LEU 33 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2g31A8 LEU 33 HD23 -0.01 0.06 -0.00 -0.04 0.89 0.90 2g31A8 LEU 33 HB2 -0.00 0.29 0.30 -0.04 1.64 2.19 2g31A8 VAL 34 H -0.02 0.49 -0.15 -0.55 8.24 8.01 2g31A8 VAL 34 HA -0.09 -0.04 0.40 -0.75 4.13 3.65 2g31A8 VAL 34 HB -0.08 0.03 0.10 -0.04 2.12 2.13 2g31A8 VAL 34 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.84 2g31A8 VAL 34 HG23 -0.28 -0.01 0.05 -0.04 0.95 0.67 2g31A8 GLN 35 H 0.02 0.18 -0.93 -0.55 8.47 7.20 2g31A8 GLN 35 HA 0.13 0.14 0.68 -0.75 4.36 4.55 2g31A8 GLN 35 HB3 0.03 0.16 0.18 -0.04 2.02 2.34 2g31A8 GLN 35 HG3 0.03 0.02 0.04 -0.04 2.39 2.43 2g31A8 GLN 35 HE21 0.05 0.00 0.04 -0.04 6.97 7.02 2g31A8 GLN 35 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2g31A8 GLN 35 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 2g31A8 GLN 35 HG2 0.07 -0.03 0.12 -0.04 2.40 2.52 2g31A8 LYS 36 H 0.07 0.53 0.09 -0.55 8.42 8.57 2g31A8 LYS 36 HA 0.05 0.05 0.56 -0.75 4.32 4.22 2g31A8 LYS 36 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 2g31A8 LYS 36 HG3 0.01 0.06 0.03 -0.04 1.46 1.53 2g31A8 LYS 36 HD3 0.01 -0.25 0.10 -0.04 1.68 1.50 2g31A8 LYS 36 HE3 0.00 0.04 0.03 -0.04 2.99 3.03 2g31A8 LYS 36 HB2 0.04 0.17 0.20 -0.04 1.87 2.23 2g31A8 LYS 36 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 2g31A8 LYS 36 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2g31A8 LYS 36 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2g31A8 TYR 37 H 0.27 0.42 -0.42 -0.55 8.29 8.01 2g31A8 TYR 37 HA -0.02 -0.15 0.35 -0.75 4.56 4.00 2g31A8 TYR 37 HB3 -0.01 0.14 0.08 -0.04 2.98 3.15 2g31A8 TYR 37 HD2 -0.01 -0.27 -0.07 -0.04 7.15 6.75 2g31A8 TYR 37 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 2g31A8 TYR 37 HB2 -0.01 -0.20 0.08 -0.04 3.06 2.88 2g31A8 SER 38 H 0.11 0.37 -0.69 -0.55 8.46 7.70 2g31A8 SER 38 HA -0.72 0.11 0.54 -0.75 4.49 3.66 2g31A8 SER 38 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.77 2g31A8 SER 38 HB2 0.04 0.26 0.17 -0.04 3.95 4.38 2g31A8 ASN 39 H -0.04 0.18 0.04 -0.55 8.53 8.17 2g31A8 ASN 39 HA -0.05 0.14 0.50 -0.75 4.76 4.59 2g31A8 ASN 39 HB3 -0.02 0.01 0.01 -0.04 2.79 2.75 2g31A8 ASN 39 HD21 0.01 -0.01 0.07 -0.04 7.03 7.07 2g31A8 ASN 39 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2g31A8 ASN 39 HB2 -0.01 -0.02 0.24 -0.04 2.88 3.05 2g31A8 SER 40 H -0.02 0.91 0.17 -0.55 8.46 8.97 2g31A8 SER 40 HA -0.02 0.11 0.31 -0.75 4.49 4.14 2g31A8 SER 40 HB3 0.01 0.07 -0.05 -0.04 3.93 3.92 2g31A8 SER 40 HB2 0.00 -0.22 -0.42 -0.04 3.95 3.27 2g31A8 ALA 41 H -0.13 0.36 -0.72 -0.55 8.40 7.37 2g31A8 ALA 41 HA -0.13 -0.26 0.37 -0.75 4.34 3.55 2g31A8 ALA 41 HB3 -0.23 0.07 0.10 -0.04 1.41 1.31 2g31A8 LEU 42 H -0.07 0.71 -0.71 -0.55 8.37 7.76 2g31A8 LEU 42 HA -0.04 0.01 0.36 -0.75 4.35 3.92 2g31A8 LEU 42 HB3 -0.04 0.09 0.22 -0.04 1.64 1.87 2g31A8 LEU 42 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 2g31A8 LEU 42 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2g31A8 LEU 42 HD23 -0.02 -0.05 -0.06 -0.04 0.89 0.72 2g31A8 LEU 42 HB2 -0.02 -0.08 0.13 -0.04 1.64 1.63 2g31A8 GLY 43 H -0.02 0.48 -0.51 -0.55 8.43 7.83 2g31A8 GLY 43 HA2 0.03 0.17 0.66 -0.51 4.01 4.36 2g31A8 GLY 43 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 2g31A8 HIS 44 H 0.00 0.54 0.07 -0.55 8.41 8.48 2g31A8 HIS 44 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 2g31A8 HIS 44 HB3 -0.01 0.06 0.12 -0.04 3.20 3.33 2g31A8 HIS 44 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 2g31A8 HIS 44 HE1 0.01 0.07 -0.01 -0.04 7.75 7.77 2g31A8 HIS 44 HB2 -0.01 0.04 -0.14 -0.04 3.26 3.11 2g31A8 VAL 45 H 0.01 0.33 -0.75 -0.55 8.24 7.29 2g31A8 VAL 45 HA 0.04 0.22 0.60 -0.75 4.13 4.23 2g31A8 VAL 45 HB 0.00 0.00 0.09 -0.04 2.12 2.17 2g31A8 VAL 45 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 2g31A8 VAL 45 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 2g31A8 ASN 46 H -0.02 0.18 -0.48 -0.55 8.53 7.66 2g31A8 ASN 46 HA 0.04 0.09 0.31 -0.75 4.76 4.44 2g31A8 ASN 46 HB3 -0.04 0.20 0.18 -0.04 2.79 3.09 2g31A8 ASN 46 HD21 -0.13 0.14 0.06 -0.04 7.03 7.06 2g31A8 ASN 46 HD22 -0.21 0.15 0.01 -0.04 7.74 7.65 2g31A8 ASN 46 HB2 0.08 -0.10 0.09 -0.04 2.88 2.91 2g31A8 CYS 47 H 0.05 0.27 -0.47 -0.55 8.50 7.80 2g31A8 CYS 47 HA 0.07 -0.25 0.35 -0.75 4.58 4.00 2g31A8 CYS 47 HB3 0.22 0.25 -0.05 -0.04 2.97 3.36 2g31A8 CYS 47 HB2 0.20 0.03 -0.05 -0.04 2.97 3.11 2g31A8 THR 48 H 0.05 0.31 -0.85 -0.55 8.28 7.24 2g31A8 THR 48 HA 0.02 0.16 0.60 -0.75 4.39 4.42 2g31A8 THR 48 HB 0.02 0.09 0.17 -0.04 4.32 4.56 2g31A8 THR 48 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.19 2g31A8 ILE 49 H 0.03 0.35 0.11 -0.55 8.25 8.18 2g31A8 ILE 49 HA 0.02 0.17 0.59 -0.75 4.18 4.20 2g31A8 ILE 49 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 2g31A8 ILE 49 HG13 0.05 -0.01 0.30 -0.04 1.21 1.50 2g31A8 ILE 49 HG23 0.02 0.01 -0.03 -0.04 0.93 0.88 2g31A8 ILE 49 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 2g31A8 ILE 49 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 2g31A8 LYS 50 H 0.05 1.08 0.19 -0.55 8.42 9.19 2g31A8 LYS 50 HA 0.04 0.01 0.47 -0.75 4.32 4.08 2g31A8 LYS 50 HB3 0.06 -0.14 -0.03 -0.04 1.79 1.64 2g31A8 LYS 50 HG3 0.15 -0.08 -0.05 -0.04 1.46 1.43 2g31A8 LYS 50 HD3 0.10 0.08 -0.05 -0.04 1.68 1.76 2g31A8 LYS 50 HE3 0.03 -0.16 0.08 -0.04 2.99 2.90 2g31A8 LYS 50 HB2 0.06 -0.09 0.10 -0.04 1.87 1.90 2g31A8 LYS 50 HG2 0.10 0.08 0.13 -0.04 1.46 1.73 2g31A8 LYS 50 HD2 0.06 -0.01 -0.17 -0.04 1.69 1.52 2g31A8 LYS 50 HE2 -0.00 0.08 -0.03 -0.04 2.99 2.99 2g31A8 GLU 51 H 0.03 0.32 -0.30 -0.55 8.60 8.10 2g31A8 GLU 51 HA -0.01 -0.12 0.24 -0.75 4.29 3.64 2g31A8 GLU 51 HB3 0.01 0.16 0.08 -0.04 1.99 2.20 2g31A8 GLU 51 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 2g31A8 GLU 51 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 2g31A8 GLU 51 HG2 -0.05 0.01 0.14 -0.04 2.34 2.40 2g31A8 LEU 52 H 0.01 -0.05 -1.36 -0.55 8.37 6.43 2g31A8 LEU 52 HA -0.01 0.15 0.67 -0.75 4.35 4.40 2g31A8 LEU 52 HB3 0.00 -0.07 0.10 -0.04 1.64 1.64 2g31A8 LEU 52 HG -0.00 -0.00 0.04 -0.04 1.64 1.63 2g31A8 LEU 52 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2g31A8 LEU 52 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 2g31A8 LEU 52 HB2 0.01 0.21 0.23 -0.04 1.64 2.04 2g31A8 ARG 53 H 0.01 0.66 0.24 -0.55 8.46 8.82 2g31A8 ARG 53 HA 0.01 0.09 0.46 -0.75 4.34 4.15 2g31A8 ARG 53 HB3 0.02 -0.10 0.25 -0.04 1.80 1.92 2g31A8 ARG 53 HG3 0.00 -0.06 0.10 -0.04 1.67 1.67 2g31A8 ARG 53 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2g31A8 ARG 53 HB2 0.01 -0.02 0.16 -0.04 1.90 2.01 2g31A8 ARG 53 HG2 0.02 0.09 -0.20 -0.04 1.67 1.54 2g31A8 ARG 53 HD2 0.01 -0.12 0.03 -0.04 3.22 3.09 2g31A8 ARG 54 H 0.03 0.02 0.20 -0.55 8.46 8.16 2g31A8 ARG 54 HA 0.08 0.12 0.44 -0.75 4.34 4.23 2g31A8 ARG 54 HB3 0.08 -0.39 0.07 -0.04 1.80 1.52 2g31A8 ARG 54 HG3 0.09 0.16 0.08 -0.04 1.67 1.95 2g31A8 ARG 54 HD3 -0.00 0.05 0.00 -0.04 3.22 3.23 2g31A8 ARG 54 HB2 0.04 -0.01 0.18 -0.04 1.90 2.06 2g31A8 ARG 54 HG2 0.11 -0.14 0.01 -0.04 1.67 1.62 2g31A8 ARG 54 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 2g31A8 LEU 55 H 0.03 0.86 -0.03 -0.55 8.37 8.68 2g31A8 LEU 55 HA -0.06 0.07 0.28 -0.75 4.35 3.88 2g31A8 LEU 55 HB3 -0.02 0.18 -0.50 -0.04 1.64 1.26 2g31A8 LEU 55 HG -0.21 0.02 -0.01 -0.04 1.64 1.40 2g31A8 LEU 55 HD13 -0.26 -0.05 0.04 -0.04 0.93 0.63 2g31A8 LEU 55 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.85 2g31A8 LEU 55 HB2 -0.13 -0.00 0.13 -0.04 1.64 1.60 2g31A8 PHE 56 H 0.13 -0.35 -0.65 -0.55 8.34 6.92 2g31A8 PHE 56 HA 0.01 0.24 0.71 -0.75 4.62 4.83 2g31A8 PHE 56 HB3 -0.00 -0.00 -0.14 -0.04 3.06 2.87 2g31A8 PHE 56 HD2 0.00 0.13 -0.04 -0.04 7.28 7.33 2g31A8 PHE 56 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 2g31A8 PHE 56 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.23 2g31A8 PHE 56 HB2 -0.00 -0.03 -0.13 -0.04 3.15 2.94 2g31A8 LEU 57 H 0.14 -0.11 -0.07 -0.55 8.37 7.78 2g31A8 LEU 57 HA 0.08 0.23 0.32 -0.75 4.35 4.23 2g31A8 LEU 57 HB3 0.05 -0.21 -0.03 -0.04 1.64 1.41 2g31A8 LEU 57 HG 0.04 0.30 -0.13 -0.04 1.64 1.80 2g31A8 LEU 57 HD13 -0.06 0.02 -0.02 -0.04 0.93 0.82 2g31A8 LEU 57 HD23 0.02 -0.08 -0.13 -0.04 0.89 0.66 2g31A8 LEU 57 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2g31A8 VAL 58 H 0.06 -0.13 -0.38 -0.55 8.24 7.25 2g31A8 VAL 58 HA 0.05 -0.17 0.24 -0.75 4.13 3.50 2g31A8 VAL 58 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 2g31A8 VAL 58 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 2g31A8 VAL 58 HG23 0.05 0.11 -0.43 -0.04 0.95 0.63 2g31A8 ASP 59 H 0.07 -0.04 -0.34 -0.55 8.40 7.54 2g31A8 ASP 59 HA 0.05 -0.13 0.18 -0.75 4.63 3.97 2g31A8 ASP 59 HB3 -0.10 -0.25 -0.04 -0.04 2.70 2.28 2g31A8 ASP 59 HB2 -0.20 0.07 0.05 -0.04 2.71 2.59 2g31A8 ASP 60 H 0.31 -0.01 -0.16 -0.55 8.40 7.99 2g31A8 ASP 60 HA 0.26 -0.01 0.11 -0.75 4.63 4.24 2g31A8 ASP 60 HB3 0.06 0.34 -0.01 -0.04 2.70 3.05 2g31A8 ASP 60 HB2 0.12 -0.07 -0.15 -0.04 2.71 2.57