============================================================================= 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 14.156 1.105 -7.315 -99.200 -91.000 HIS 17 0.900 15.612 5.595 18.399 -99.200 -91.000 PHE 19 1.000 11.016 7.911 23.690 -99.200 -91.000 TYR 22 0.840 6.498 4.141 25.892 -99.200 -91.000 TYR 37 0.840 -14.895 -6.977 15.037 -99.200 -91.000 HIS 44 0.900 -22.682 1.334 16.730 -99.200 -91.000 PHE 56 1.000 -12.323 5.832 7.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A17 ARG 1 HA 0.09 -0.03 0.19 -0.75 4.34 3.84 2g31A17 ARG 1 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 2g31A17 ARG 1 HG3 0.04 -0.00 0.05 -0.04 1.67 1.72 2g31A17 ARG 1 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2g31A17 ARG 1 HB2 0.01 0.01 0.01 -0.04 1.90 1.88 2g31A17 ARG 1 HG2 0.03 0.00 0.03 -0.04 1.67 1.69 2g31A17 ARG 1 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 2g31A17 ILE 2 H -0.07 0.28 0.01 -0.55 8.25 7.92 2g31A17 ILE 2 HA -0.01 0.12 0.74 -0.75 4.18 4.28 2g31A17 ILE 2 HB -0.10 0.02 0.15 -0.04 1.89 1.93 2g31A17 ILE 2 HG13 -0.02 0.01 -0.13 -0.04 1.21 1.03 2g31A17 ILE 2 HG23 -0.04 0.01 0.07 -0.04 0.93 0.94 2g31A17 ILE 2 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 2g31A17 ILE 2 HG12 -0.03 0.01 0.00 -0.04 1.49 1.43 2g31A17 TYR 3 H 0.14 0.18 -0.58 -0.55 8.29 7.47 2g31A17 TYR 3 HA -0.00 0.19 0.71 -0.75 4.56 4.71 2g31A17 TYR 3 HB3 -0.00 -0.03 -0.08 -0.04 2.98 2.83 2g31A17 TYR 3 HD2 -0.00 0.02 0.01 -0.04 7.15 7.14 2g31A17 TYR 3 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 2g31A17 TYR 3 HB2 -0.00 -0.00 -0.01 -0.04 3.06 3.01 2g31A17 LYS 4 H 0.10 0.07 -0.06 -0.55 8.42 7.98 2g31A17 LYS 4 HA 0.06 0.19 0.77 -0.75 4.32 4.59 2g31A17 LYS 4 HB3 0.05 0.09 0.05 -0.04 1.79 1.93 2g31A17 LYS 4 HG3 0.03 -0.02 0.10 -0.04 1.46 1.52 2g31A17 LYS 4 HD3 0.06 0.24 0.10 -0.04 1.68 2.04 2g31A17 LYS 4 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 2g31A17 LYS 4 HB2 0.03 -0.21 0.22 -0.04 1.87 1.87 2g31A17 LYS 4 HG2 0.03 0.12 -0.02 -0.04 1.46 1.55 2g31A17 LYS 4 HD2 0.07 -0.04 0.04 -0.04 1.69 1.71 2g31A17 LYS 4 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 2g31A17 GLY 5 H 0.02 0.04 0.16 -0.55 8.43 8.11 2g31A17 GLY 5 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2g31A17 GLY 5 HA3 0.01 0.21 0.48 -0.51 4.01 4.20 2g31A17 VAL 6 H 0.01 -0.29 0.09 -0.55 8.24 7.51 2g31A17 VAL 6 HA 0.00 0.16 0.51 -0.75 4.13 4.05 2g31A17 VAL 6 HB 0.01 0.33 -0.18 -0.04 2.12 2.24 2g31A17 VAL 6 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 2g31A17 VAL 6 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 2g31A17 ILE 7 H 0.02 0.17 0.16 -0.55 8.25 8.05 2g31A17 ILE 7 HA 0.01 0.18 0.57 -0.75 4.18 4.19 2g31A17 ILE 7 HB 0.01 0.08 0.07 -0.04 1.89 2.01 2g31A17 ILE 7 HG13 0.01 -0.18 0.10 -0.04 1.21 1.10 2g31A17 ILE 7 HG23 0.01 0.05 0.01 -0.04 0.93 0.96 2g31A17 ILE 7 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 2g31A17 ILE 7 HG12 0.02 0.06 0.12 -0.04 1.49 1.64 2g31A17 GLN 8 H 0.01 -0.15 -0.07 -0.55 8.47 7.71 2g31A17 GLN 8 HA 0.01 0.19 0.42 -0.75 4.36 4.22 2g31A17 GLN 8 HB3 0.00 0.11 -0.08 -0.04 2.02 2.01 2g31A17 GLN 8 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 2g31A17 GLN 8 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 2g31A17 GLN 8 HE22 0.00 0.06 0.00 -0.04 7.69 7.71 2g31A17 GLN 8 HB2 0.01 -0.19 0.14 -0.04 2.15 2.07 2g31A17 GLN 8 HG2 0.00 0.06 0.08 -0.04 2.40 2.50 2g31A17 ALA 9 H 0.00 0.05 -0.43 -0.55 8.40 7.47 2g31A17 ALA 9 HA -0.01 0.17 0.63 -0.75 4.34 4.38 2g31A17 ALA 9 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2g31A17 ILE 10 H 0.00 0.49 0.03 -0.55 8.25 8.23 2g31A17 ILE 10 HA 0.01 0.05 0.35 -0.75 4.18 3.84 2g31A17 ILE 10 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 2g31A17 ILE 10 HG13 0.01 0.12 0.15 -0.04 1.21 1.44 2g31A17 ILE 10 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 2g31A17 ILE 10 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 2g31A17 ILE 10 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 2g31A17 GLN 11 H 0.01 0.48 -0.34 -0.55 8.47 8.07 2g31A17 GLN 11 HA 0.01 0.06 0.36 -0.75 4.36 4.03 2g31A17 GLN 11 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2g31A17 GLN 11 HG3 0.01 0.07 -0.21 -0.04 2.39 2.21 2g31A17 GLN 11 HE21 0.01 0.01 -0.09 -0.04 6.97 6.85 2g31A17 GLN 11 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 2g31A17 GLN 11 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2g31A17 GLN 11 HG2 0.01 -0.05 0.11 -0.04 2.40 2.43 2g31A17 LYS 12 H 0.00 0.21 -0.67 -0.55 8.42 7.42 2g31A17 LYS 12 HA 0.01 0.10 0.65 -0.75 4.32 4.32 2g31A17 LYS 12 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2g31A17 LYS 12 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.39 2g31A17 LYS 12 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2g31A17 LYS 12 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2g31A17 LYS 12 HB2 -0.01 0.06 0.32 -0.04 1.87 2.19 2g31A17 LYS 12 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 2g31A17 LYS 12 HD2 -0.00 0.07 0.08 -0.04 1.69 1.79 2g31A17 LYS 12 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2g31A17 SER 13 H -0.01 0.71 0.17 -0.55 8.46 8.78 2g31A17 SER 13 HA -0.01 0.14 0.16 -0.75 4.49 4.02 2g31A17 SER 13 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 2g31A17 SER 13 HB2 0.00 0.02 0.01 -0.04 3.95 3.95 2g31A17 ASP 14 H 0.03 0.25 -0.98 -0.55 8.40 7.15 2g31A17 ASP 14 HA 0.06 -0.02 0.31 -0.75 4.63 4.23 2g31A17 ASP 14 HB3 0.03 0.14 -0.02 -0.04 2.70 2.81 2g31A17 ASP 14 HB2 0.03 0.21 0.08 -0.04 2.71 2.99 2g31A17 GLU 15 H 0.03 0.54 -0.05 -0.55 8.60 8.58 2g31A17 GLU 15 HA 0.04 0.14 0.85 -0.75 4.29 4.56 2g31A17 GLU 15 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 2g31A17 GLU 15 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.11 2g31A17 GLU 15 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 2g31A17 GLU 15 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 2g31A17 GLY 16 H 0.04 0.94 0.02 -0.55 8.43 8.89 2g31A17 GLY 16 HA2 0.06 0.12 0.73 -0.51 4.01 4.41 2g31A17 GLY 16 HA3 0.03 -0.06 0.27 -0.51 4.01 3.75 2g31A17 HIS 17 H 0.12 0.26 -0.64 -0.55 8.41 7.61 2g31A17 HIS 17 HA 0.05 -0.00 0.40 -0.75 4.63 4.32 2g31A17 HIS 17 HB3 0.06 -0.05 0.12 -0.04 3.20 3.28 2g31A17 HIS 17 HD2 0.02 0.04 0.11 -0.04 6.97 7.10 2g31A17 HIS 17 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2g31A17 HIS 17 HB2 0.04 0.08 -0.31 -0.04 3.26 3.02 2g31A17 PRO 18 HA 0.03 0.20 0.62 -0.51 4.44 4.79 2g31A17 PRO 18 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 2g31A17 PRO 18 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 2g31A17 PRO 18 HD3 0.08 0.20 0.11 -0.04 3.65 4.00 2g31A17 PRO 18 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 2g31A17 PRO 18 HG2 0.03 0.03 0.12 -0.04 2.03 2.16 2g31A17 PRO 18 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2g31A17 PHE 19 H 0.00 0.21 0.05 -0.55 8.34 8.05 2g31A17 PHE 19 HA -0.12 0.09 0.35 -0.75 4.62 4.19 2g31A17 PHE 19 HB3 -0.38 0.04 -0.04 -0.04 3.06 2.64 2g31A17 PHE 19 HD2 -0.11 -0.00 -0.04 -0.04 7.28 7.09 2g31A17 PHE 19 HE2 -0.06 0.02 0.00 -0.04 7.38 7.30 2g31A17 PHE 19 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 2g31A17 PHE 19 HB2 -0.22 0.02 0.13 -0.04 3.15 3.04 2g31A17 ARG 20 H -0.04 0.12 -1.01 -0.55 8.46 6.98 2g31A17 ARG 20 HA 0.10 0.08 0.50 -0.75 4.34 4.27 2g31A17 ARG 20 HB3 0.12 0.44 0.06 -0.04 1.80 2.37 2g31A17 ARG 20 HG3 0.08 -0.11 -0.20 -0.04 1.67 1.40 2g31A17 ARG 20 HD3 0.14 0.02 -0.04 -0.04 3.22 3.30 2g31A17 ARG 20 HB2 0.26 -0.04 -0.01 -0.04 1.90 2.07 2g31A17 ARG 20 HG2 0.12 0.09 -0.12 -0.04 1.67 1.71 2g31A17 ARG 20 HD2 0.17 -0.02 0.02 -0.04 3.22 3.36 2g31A17 ALA 21 H 0.03 0.45 0.01 -0.55 8.40 8.35 2g31A17 ALA 21 HA 0.03 0.01 0.42 -0.75 4.34 4.04 2g31A17 ALA 21 HB3 0.03 0.07 0.17 -0.04 1.41 1.64 2g31A17 TYR 22 H 0.05 0.22 -0.74 -0.55 8.29 7.27 2g31A17 TYR 22 HA -0.11 0.07 0.46 -0.75 4.56 4.21 2g31A17 TYR 22 HB3 -0.40 0.17 0.03 -0.04 2.98 2.74 2g31A17 TYR 22 HD2 -0.27 0.01 -0.02 -0.04 7.15 6.82 2g31A17 TYR 22 HE2 -0.12 0.00 0.00 -0.04 6.85 6.69 2g31A17 TYR 22 HB2 -0.33 -0.03 0.06 -0.04 3.06 2.72 2g31A17 LEU 23 H 0.02 0.41 -0.19 -0.55 8.37 8.06 2g31A17 LEU 23 HA -0.06 0.11 0.65 -0.75 4.35 4.29 2g31A17 LEU 23 HB3 0.03 0.00 0.09 -0.04 1.64 1.72 2g31A17 LEU 23 HG 0.06 -0.00 0.03 -0.04 1.64 1.69 2g31A17 LEU 23 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2g31A17 LEU 23 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2g31A17 LEU 23 HB2 0.06 0.06 0.22 -0.04 1.64 1.94 2g31A17 GLU 24 H 0.01 0.55 0.11 -0.55 8.60 8.73 2g31A17 GLU 24 HA -0.01 0.05 0.36 -0.75 4.29 3.94 2g31A17 GLU 24 HB3 0.00 0.05 -0.03 -0.04 1.99 1.96 2g31A17 GLU 24 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 2g31A17 GLU 24 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 2g31A17 GLU 24 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 2g31A17 SER 25 H -0.05 0.29 -0.69 -0.55 8.46 7.46 2g31A17 SER 25 HA -0.04 0.02 0.42 -0.75 4.49 4.13 2g31A17 SER 25 HB3 -0.12 -0.06 -0.02 -0.04 3.93 3.69 2g31A17 SER 25 HB2 -0.15 0.11 0.14 -0.04 3.95 4.01 2g31A17 GLU 26 H -0.14 0.42 -0.14 -0.55 8.60 8.20 2g31A17 GLU 26 HA -0.10 0.00 0.37 -0.75 4.29 3.81 2g31A17 GLU 26 HB3 -0.09 0.17 0.15 -0.04 1.99 2.18 2g31A17 GLU 26 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.28 2g31A17 GLU 26 HB2 -0.17 0.04 0.19 -0.04 2.09 2.10 2g31A17 GLU 26 HG2 -0.06 -0.08 0.16 -0.04 2.34 2.32 2g31A17 VAL 27 H -0.05 0.25 -0.77 -0.55 8.24 7.13 2g31A17 VAL 27 HA -0.03 0.10 0.63 -0.75 4.13 4.08 2g31A17 VAL 27 HB -0.02 0.21 0.19 -0.04 2.12 2.46 2g31A17 VAL 27 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2g31A17 VAL 27 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.84 2g31A17 ALA 28 H -0.03 0.52 0.11 -0.55 8.40 8.45 2g31A17 ALA 28 HA -0.02 0.03 0.54 -0.75 4.34 4.15 2g31A17 ALA 28 HB3 -0.02 0.01 0.13 -0.04 1.41 1.50 2g31A17 ILE 29 H -0.04 0.55 -0.23 -0.55 8.25 7.98 2g31A17 ILE 29 HA -0.02 0.06 0.53 -0.75 4.18 3.99 2g31A17 ILE 29 HB -0.06 0.18 0.03 -0.04 1.89 2.00 2g31A17 ILE 29 HG13 -0.05 -0.00 -0.02 -0.04 1.21 1.09 2g31A17 ILE 29 HG23 -0.05 0.06 -0.08 -0.04 0.93 0.82 2g31A17 ILE 29 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 2g31A17 ILE 29 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 2g31A17 SER 30 H -0.03 0.33 -0.40 -0.55 8.46 7.82 2g31A17 SER 30 HA -0.01 0.03 0.47 -0.75 4.49 4.23 2g31A17 SER 30 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 2g31A17 SER 30 HB2 -0.02 0.14 0.13 -0.04 3.95 4.16 2g31A17 GLU 31 H -0.01 0.35 -0.37 -0.55 8.60 8.03 2g31A17 GLU 31 HA -0.01 -0.00 0.33 -0.75 4.29 3.86 2g31A17 GLU 31 HB3 -0.01 0.28 0.08 -0.04 1.99 2.31 2g31A17 GLU 31 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.15 2g31A17 GLU 31 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 2g31A17 GLU 31 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2g31A17 GLU 32 H -0.01 0.37 -0.76 -0.55 8.60 7.67 2g31A17 GLU 32 HA 0.01 0.09 0.56 -0.75 4.29 4.20 2g31A17 GLU 32 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 2g31A17 GLU 32 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 2g31A17 GLU 32 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 2g31A17 GLU 32 HG2 -0.01 0.01 0.08 -0.04 2.34 2.39 2g31A17 LEU 33 H 0.00 0.52 -0.12 -0.55 8.37 8.23 2g31A17 LEU 33 HA 0.02 0.03 0.47 -0.75 4.35 4.12 2g31A17 LEU 33 HB3 0.01 -0.10 0.03 -0.04 1.64 1.54 2g31A17 LEU 33 HG 0.00 0.05 0.02 -0.04 1.64 1.67 2g31A17 LEU 33 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 2g31A17 LEU 33 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2g31A17 LEU 33 HB2 0.00 0.21 0.31 -0.04 1.64 2.12 2g31A17 VAL 34 H 0.01 0.43 -0.11 -0.55 8.24 8.02 2g31A17 VAL 34 HA -0.00 -0.02 0.39 -0.75 4.13 3.74 2g31A17 VAL 34 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 2g31A17 VAL 34 HG13 -0.02 0.01 0.00 -0.04 0.97 0.92 2g31A17 VAL 34 HG23 -0.18 -0.01 0.04 -0.04 0.95 0.76 2g31A17 GLN 35 H 0.05 0.19 -0.90 -0.55 8.47 7.26 2g31A17 GLN 35 HA 0.15 0.10 0.60 -0.75 4.36 4.45 2g31A17 GLN 35 HB3 0.04 0.23 0.18 -0.04 2.02 2.42 2g31A17 GLN 35 HG3 0.05 0.00 0.05 -0.04 2.39 2.45 2g31A17 GLN 35 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 2g31A17 GLN 35 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2g31A17 GLN 35 HB2 0.04 0.08 0.13 -0.04 2.15 2.35 2g31A17 GLN 35 HG2 0.07 -0.09 0.06 -0.04 2.40 2.39 2g31A17 LYS 36 H 0.07 0.50 0.05 -0.55 8.42 8.48 2g31A17 LYS 36 HA 0.03 0.03 0.44 -0.75 4.32 4.07 2g31A17 LYS 36 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2g31A17 LYS 36 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2g31A17 LYS 36 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2g31A17 LYS 36 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2g31A17 LYS 36 HB2 0.03 0.14 0.21 -0.04 1.87 2.21 2g31A17 LYS 36 HG2 0.01 -0.07 0.10 -0.04 1.46 1.46 2g31A17 LYS 36 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2g31A17 LYS 36 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2g31A17 TYR 37 H 0.24 0.35 -0.62 -0.55 8.29 7.71 2g31A17 TYR 37 HA 0.01 -0.14 0.40 -0.75 4.56 4.07 2g31A17 TYR 37 HB3 0.01 0.21 0.09 -0.04 2.98 3.25 2g31A17 TYR 37 HD2 0.01 0.06 0.11 -0.04 7.15 7.29 2g31A17 TYR 37 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2g31A17 TYR 37 HB2 0.01 -0.08 0.14 -0.04 3.06 3.10 2g31A17 SER 38 H 0.09 0.51 -0.30 -0.55 8.46 8.21 2g31A17 SER 38 HA -0.87 0.06 0.43 -0.75 4.49 3.36 2g31A17 SER 38 HB3 -0.02 0.15 0.17 -0.04 3.93 4.18 2g31A17 SER 38 HB2 0.01 0.02 0.16 -0.04 3.95 4.09 2g31A17 ASN 39 H -0.06 0.26 -0.14 -0.55 8.53 8.03 2g31A17 ASN 39 HA -0.07 0.13 0.59 -0.75 4.76 4.66 2g31A17 ASN 39 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 2g31A17 ASN 39 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.95 2g31A17 ASN 39 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 2g31A17 ASN 39 HB2 -0.02 -0.00 0.13 -0.04 2.88 2.95 2g31A17 SER 40 H -0.07 0.54 -0.11 -0.55 8.46 8.27 2g31A17 SER 40 HA -0.03 0.15 0.53 -0.75 4.49 4.39 2g31A17 SER 40 HB3 -0.01 -0.16 -0.32 -0.04 3.93 3.40 2g31A17 SER 40 HB2 0.01 -0.08 -0.03 -0.04 3.95 3.81 2g31A17 ALA 41 H -0.18 0.79 -0.12 -0.55 8.40 8.34 2g31A17 ALA 41 HA -0.03 -0.26 0.38 -0.75 4.34 3.68 2g31A17 ALA 41 HB3 -0.24 0.09 0.12 -0.04 1.41 1.34 2g31A17 LEU 42 H -0.06 0.17 -1.07 -0.55 8.37 6.87 2g31A17 LEU 42 HA -0.03 0.02 0.30 -0.75 4.35 3.89 2g31A17 LEU 42 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2g31A17 LEU 42 HG -0.04 -0.03 0.07 -0.04 1.64 1.60 2g31A17 LEU 42 HD13 -0.03 -0.03 0.12 -0.04 0.93 0.95 2g31A17 LEU 42 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2g31A17 LEU 42 HB2 -0.03 0.12 0.10 -0.04 1.64 1.79 2g31A17 GLY 43 H -0.01 0.27 -0.24 -0.55 8.43 7.91 2g31A17 GLY 43 HA2 0.02 0.21 0.86 -0.51 4.01 4.59 2g31A17 GLY 43 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2g31A17 HIS 44 H 0.08 0.45 -0.10 -0.55 8.41 8.30 2g31A17 HIS 44 HA -0.00 -0.04 0.33 -0.75 4.63 4.16 2g31A17 HIS 44 HB3 -0.00 0.07 -0.16 -0.04 3.20 3.06 2g31A17 HIS 44 HD2 0.01 -0.15 -0.12 -0.04 6.97 6.67 2g31A17 HIS 44 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 2g31A17 HIS 44 HB2 -0.00 0.06 0.07 -0.04 3.26 3.35 2g31A17 VAL 45 H 0.01 0.27 -0.27 -0.55 8.24 7.69 2g31A17 VAL 45 HA -0.14 0.25 0.95 -0.75 4.13 4.43 2g31A17 VAL 45 HB -0.03 0.09 0.09 -0.04 2.12 2.23 2g31A17 VAL 45 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 2g31A17 VAL 45 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2g31A17 ASN 46 H 0.03 0.17 -0.23 -0.55 8.53 7.96 2g31A17 ASN 46 HA 0.08 0.09 0.33 -0.75 4.76 4.51 2g31A17 ASN 46 HB3 0.08 0.21 0.28 -0.04 2.79 3.31 2g31A17 ASN 46 HD21 -0.04 0.13 0.04 -0.04 7.03 7.12 2g31A17 ASN 46 HD22 0.06 0.04 0.03 -0.04 7.74 7.84 2g31A17 ASN 46 HB2 0.37 0.11 0.09 -0.04 2.88 3.41 2g31A17 CYS 47 H 0.07 0.15 -0.72 -0.55 8.50 7.46 2g31A17 CYS 47 HA 0.09 -0.14 0.59 -0.75 4.58 4.37 2g31A17 CYS 47 HB3 0.22 0.16 -0.15 -0.04 2.97 3.16 2g31A17 CYS 47 HB2 0.21 0.05 -0.30 -0.04 2.97 2.89 2g31A17 THR 48 H -0.07 0.15 -0.29 -0.55 8.28 7.52 2g31A17 THR 48 HA -0.04 0.14 0.60 -0.75 4.39 4.34 2g31A17 THR 48 HB -0.10 0.03 0.21 -0.04 4.32 4.42 2g31A17 THR 48 HG23 -0.05 0.00 0.05 -0.04 1.22 1.18 2g31A17 ILE 49 H 0.01 0.29 -0.21 -0.55 8.25 7.80 2g31A17 ILE 49 HA 0.00 0.23 0.73 -0.75 4.18 4.39 2g31A17 ILE 49 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 2g31A17 ILE 49 HG13 0.05 -0.11 0.15 -0.04 1.21 1.26 2g31A17 ILE 49 HG23 -0.00 0.04 -0.13 -0.04 0.93 0.80 2g31A17 ILE 49 HD13 0.07 0.02 -0.21 -0.04 0.88 0.71 2g31A17 ILE 49 HG12 0.05 -0.06 -0.19 -0.04 1.49 1.25 2g31A17 LYS 50 H 0.05 0.42 -0.11 -0.55 8.42 8.22 2g31A17 LYS 50 HA 0.03 0.08 0.47 -0.75 4.32 4.14 2g31A17 LYS 50 HB3 0.06 0.19 0.15 -0.04 1.79 2.14 2g31A17 LYS 50 HG3 0.06 -0.01 0.23 -0.04 1.46 1.70 2g31A17 LYS 50 HD3 0.05 -0.20 -0.09 -0.04 1.68 1.40 2g31A17 LYS 50 HE3 0.05 0.32 -0.02 -0.04 2.99 3.30 2g31A17 LYS 50 HB2 0.03 -0.15 0.11 -0.04 1.87 1.82 2g31A17 LYS 50 HG2 0.07 -0.08 -0.03 -0.04 1.46 1.39 2g31A17 LYS 50 HD2 0.05 -0.25 -0.47 -0.04 1.69 0.98 2g31A17 LYS 50 HE2 0.06 -0.04 0.03 -0.04 2.99 3.00 2g31A17 GLU 51 H 0.03 0.27 -0.58 -0.55 8.60 7.77 2g31A17 GLU 51 HA 0.05 -0.14 0.26 -0.75 4.29 3.71 2g31A17 GLU 51 HB3 0.02 0.26 0.15 -0.04 1.99 2.38 2g31A17 GLU 51 HG3 0.01 -0.21 -0.58 -0.04 2.34 1.51 2g31A17 GLU 51 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2g31A17 GLU 51 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 2g31A17 LEU 52 H 0.02 0.20 -0.91 -0.55 8.37 7.13 2g31A17 LEU 52 HA 0.01 0.17 0.67 -0.75 4.35 4.45 2g31A17 LEU 52 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 2g31A17 LEU 52 HG -0.00 -0.03 -0.01 -0.04 1.64 1.56 2g31A17 LEU 52 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2g31A17 LEU 52 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2g31A17 LEU 52 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2g31A17 ARG 53 H 0.02 -0.04 -0.04 -0.55 8.46 7.84 2g31A17 ARG 53 HA 0.00 0.11 0.54 -0.75 4.34 4.23 2g31A17 ARG 53 HB3 0.02 -0.24 0.29 -0.04 1.80 1.83 2g31A17 ARG 53 HG3 0.00 0.05 0.12 -0.04 1.67 1.80 2g31A17 ARG 53 HD3 0.01 -0.10 -0.04 -0.04 3.22 3.05 2g31A17 ARG 53 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 2g31A17 ARG 53 HG2 -0.00 0.08 -0.07 -0.04 1.67 1.64 2g31A17 ARG 53 HD2 -0.00 -0.09 -0.02 -0.04 3.22 3.06 2g31A17 ARG 54 H 0.03 0.04 0.17 -0.55 8.46 8.14 2g31A17 ARG 54 HA 0.01 0.27 0.79 -0.75 4.34 4.65 2g31A17 ARG 54 HB3 0.08 -0.45 0.07 -0.04 1.80 1.46 2g31A17 ARG 54 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 2g31A17 ARG 54 HD3 0.10 -0.27 -0.03 -0.04 3.22 2.99 2g31A17 ARG 54 HB2 0.03 -0.02 0.12 -0.04 1.90 1.98 2g31A17 ARG 54 HG2 0.02 0.11 0.01 -0.04 1.67 1.77 2g31A17 ARG 54 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 2g31A17 LEU 55 H 0.07 -0.07 -0.09 -0.55 8.37 7.73 2g31A17 LEU 55 HA 0.08 -0.02 0.27 -0.75 4.35 3.92 2g31A17 LEU 55 HB3 0.05 0.10 0.41 -0.04 1.64 2.15 2g31A17 LEU 55 HG 0.06 -0.08 0.13 -0.04 1.64 1.71 2g31A17 LEU 55 HD13 0.07 -0.04 0.11 -0.04 0.93 1.03 2g31A17 LEU 55 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 2g31A17 LEU 55 HB2 0.04 0.11 -0.49 -0.04 1.64 1.26 2g31A17 PHE 56 H 0.16 -0.32 -0.00 -0.55 8.34 7.62 2g31A17 PHE 56 HA 0.01 0.23 0.59 -0.75 4.62 4.70 2g31A17 PHE 56 HB3 -0.01 -0.02 -0.17 -0.04 3.06 2.83 2g31A17 PHE 56 HD2 -0.00 0.13 0.04 -0.04 7.28 7.41 2g31A17 PHE 56 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2g31A17 PHE 56 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2g31A17 PHE 56 HB2 -0.00 0.07 -0.46 -0.04 3.15 2.72 2g31A17 LEU 57 H 0.12 -0.04 0.06 -0.55 8.37 7.97 2g31A17 LEU 57 HA 0.02 0.13 0.23 -0.75 4.35 3.98 2g31A17 LEU 57 HB3 0.01 -0.01 -0.20 -0.04 1.64 1.41 2g31A17 LEU 57 HG -0.09 0.04 -0.03 -0.04 1.64 1.52 2g31A17 LEU 57 HD13 -0.10 0.03 -0.10 -0.04 0.93 0.72 2g31A17 LEU 57 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2g31A17 LEU 57 HB2 0.03 -0.10 0.10 -0.04 1.64 1.62 2g31A17 VAL 58 H 0.03 -0.13 -0.89 -0.55 8.24 6.71 2g31A17 VAL 58 HA 0.05 -0.03 0.21 -0.75 4.13 3.60 2g31A17 VAL 58 HB -0.08 0.05 -0.03 -0.04 2.12 2.02 2g31A17 VAL 58 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 2g31A17 VAL 58 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2g31A17 ASP 59 H 0.09 0.00 -0.39 -0.55 8.40 7.56 2g31A17 ASP 59 HA 0.18 -0.22 -0.03 -0.75 4.63 3.81 2g31A17 ASP 59 HB3 0.06 0.28 0.38 -0.04 2.70 3.39 2g31A17 ASP 59 HB2 0.12 -0.07 -0.37 -0.04 2.71 2.35 2g31A17 ASP 60 H 0.03 0.80 -0.44 -0.55 8.40 8.24 2g31A17 ASP 60 HA -0.04 0.04 0.34 -0.75 4.63 4.22 2g31A17 ASP 60 HB3 0.05 0.02 -0.03 -0.04 2.70 2.69 2g31A17 ASP 60 HB2 0.16 0.05 -0.21 -0.04 2.71 2.67