============================================================================= 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 -3.324 -19.504 9.797 -99.200 -91.000 HIS 17 0.900 13.227 -3.279 18.247 -99.200 -91.000 PHE 19 1.000 14.602 6.800 22.368 -99.200 -91.000 TYR 22 0.840 8.534 4.233 26.010 -99.200 -91.000 TYR 37 0.840 -14.626 -6.154 13.976 -99.200 -91.000 HIS 44 0.900 -24.656 -0.542 18.105 -99.200 -91.000 PHE 56 1.000 -11.253 4.188 6.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g31A19 ARG 1 HA 0.05 -0.06 0.17 -0.75 4.34 3.75 2g31A19 ARG 1 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 2g31A19 ARG 1 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 2g31A19 ARG 1 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 2g31A19 ARG 1 HB2 0.04 0.03 -0.04 -0.04 1.90 1.89 2g31A19 ARG 1 HG2 0.05 -0.00 0.02 -0.04 1.67 1.70 2g31A19 ARG 1 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 2g31A19 ILE 2 H 0.06 0.25 0.02 -0.55 8.25 8.03 2g31A19 ILE 2 HA 0.00 0.23 0.88 -0.75 4.18 4.54 2g31A19 ILE 2 HB -0.06 -0.00 0.12 -0.04 1.89 1.90 2g31A19 ILE 2 HG13 -0.00 0.00 -0.04 -0.04 1.21 1.12 2g31A19 ILE 2 HG23 -0.08 0.00 0.11 -0.04 0.93 0.92 2g31A19 ILE 2 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2g31A19 ILE 2 HG12 0.02 -0.09 -0.39 -0.04 1.49 0.99 2g31A19 TYR 3 H 0.12 -0.06 -0.22 -0.55 8.29 7.59 2g31A19 TYR 3 HA 0.01 0.23 0.89 -0.75 4.56 4.94 2g31A19 TYR 3 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.86 2g31A19 TYR 3 HD2 0.01 -0.02 0.01 -0.04 7.15 7.10 2g31A19 TYR 3 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 2g31A19 TYR 3 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.99 2g31A19 LYS 4 H 0.13 0.01 0.01 -0.55 8.42 8.01 2g31A19 LYS 4 HA 0.07 0.20 0.85 -0.75 4.32 4.70 2g31A19 LYS 4 HB3 0.04 -0.11 0.20 -0.04 1.79 1.88 2g31A19 LYS 4 HG3 0.07 0.03 0.02 -0.04 1.46 1.54 2g31A19 LYS 4 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2g31A19 LYS 4 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2g31A19 LYS 4 HB2 0.05 0.08 0.18 -0.04 1.87 2.13 2g31A19 LYS 4 HG2 0.05 0.07 -0.15 -0.04 1.46 1.39 2g31A19 LYS 4 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 2g31A19 LYS 4 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2g31A19 GLY 5 H 0.04 0.12 0.15 -0.55 8.43 8.19 2g31A19 GLY 5 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 2g31A19 GLY 5 HA3 0.03 0.31 0.57 -0.51 4.01 4.41 2g31A19 VAL 6 H 0.03 0.02 -0.54 -0.55 8.24 7.20 2g31A19 VAL 6 HA 0.02 0.24 0.91 -0.75 4.13 4.54 2g31A19 VAL 6 HB 0.02 0.13 -0.08 -0.04 2.12 2.16 2g31A19 VAL 6 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 2g31A19 VAL 6 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2g31A19 ILE 7 H 0.03 -0.01 0.08 -0.55 8.25 7.79 2g31A19 ILE 7 HA 0.02 0.18 0.41 -0.75 4.18 4.03 2g31A19 ILE 7 HB 0.02 -0.08 0.08 -0.04 1.89 1.87 2g31A19 ILE 7 HG13 0.03 -0.06 0.03 -0.04 1.21 1.16 2g31A19 ILE 7 HG23 0.01 0.04 -0.04 -0.04 0.93 0.89 2g31A19 ILE 7 HD13 0.03 0.03 0.04 -0.04 0.88 0.93 2g31A19 ILE 7 HG12 0.02 0.10 0.02 -0.04 1.49 1.58 2g31A19 GLN 8 H 0.02 -0.04 -0.47 -0.55 8.47 7.43 2g31A19 GLN 8 HA 0.02 0.16 0.40 -0.75 4.36 4.20 2g31A19 GLN 8 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 2g31A19 GLN 8 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 2g31A19 GLN 8 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 2g31A19 GLN 8 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2g31A19 GLN 8 HB2 0.02 -0.09 0.02 -0.04 2.15 2.06 2g31A19 GLN 8 HG2 0.03 0.05 -0.06 -0.04 2.40 2.38 2g31A19 ALA 9 H 0.02 0.19 -0.21 -0.55 8.40 7.85 2g31A19 ALA 9 HA 0.02 0.06 0.44 -0.75 4.34 4.10 2g31A19 ALA 9 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 2g31A19 ILE 10 H 0.01 0.61 -0.11 -0.55 8.25 8.21 2g31A19 ILE 10 HA -0.00 0.03 0.31 -0.75 4.18 3.77 2g31A19 ILE 10 HB 0.01 0.01 0.08 -0.04 1.89 1.94 2g31A19 ILE 10 HG13 0.01 0.07 0.10 -0.04 1.21 1.35 2g31A19 ILE 10 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 2g31A19 ILE 10 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.66 2g31A19 ILE 10 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2g31A19 GLN 11 H 0.01 0.18 -1.08 -0.55 8.47 7.03 2g31A19 GLN 11 HA -0.00 0.11 0.60 -0.75 4.36 4.32 2g31A19 GLN 11 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 2g31A19 GLN 11 HG3 0.01 0.00 -0.02 -0.04 2.39 2.35 2g31A19 GLN 11 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.95 2g31A19 GLN 11 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 2g31A19 GLN 11 HB2 0.02 0.18 0.22 -0.04 2.15 2.54 2g31A19 GLN 11 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2g31A19 LYS 12 H 0.01 0.39 0.12 -0.55 8.42 8.39 2g31A19 LYS 12 HA -0.06 0.01 0.45 -0.75 4.32 3.96 2g31A19 LYS 12 HB3 0.02 0.08 0.24 -0.04 1.79 2.09 2g31A19 LYS 12 HG3 0.06 -0.03 -0.03 -0.04 1.46 1.42 2g31A19 LYS 12 HD3 -0.00 -0.01 -0.31 -0.04 1.68 1.32 2g31A19 LYS 12 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 2g31A19 LYS 12 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 2g31A19 LYS 12 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.30 2g31A19 LYS 12 HD2 0.00 0.10 -0.12 -0.04 1.69 1.63 2g31A19 LYS 12 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 2g31A19 SER 13 H -0.02 0.60 -0.18 -0.55 8.46 8.32 2g31A19 SER 13 HA -0.03 0.07 0.53 -0.75 4.49 4.30 2g31A19 SER 13 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2g31A19 SER 13 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 2g31A19 ASP 14 H -0.04 0.10 -0.57 -0.55 8.40 7.34 2g31A19 ASP 14 HA -0.03 0.09 0.57 -0.75 4.63 4.50 2g31A19 ASP 14 HB3 -0.03 0.01 0.21 -0.04 2.70 2.86 2g31A19 ASP 14 HB2 -0.02 0.19 0.21 -0.04 2.71 3.06 2g31A19 GLU 15 H -0.13 0.35 -0.16 -0.55 8.60 8.11 2g31A19 GLU 15 HA -0.10 0.16 0.78 -0.75 4.29 4.38 2g31A19 GLU 15 HB3 -0.46 -0.08 -0.04 -0.04 1.99 1.36 2g31A19 GLU 15 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 2g31A19 GLU 15 HB2 -0.47 -0.01 0.05 -0.04 2.09 1.62 2g31A19 GLU 15 HG2 -0.03 0.04 -0.11 -0.04 2.34 2.20 2g31A19 GLY 16 H -0.18 0.29 -0.19 -0.55 8.43 7.81 2g31A19 GLY 16 HA2 -0.08 0.01 0.41 -0.51 4.01 3.84 2g31A19 GLY 16 HA3 -0.07 0.02 0.26 -0.51 4.01 3.72 2g31A19 HIS 17 H -0.11 0.04 0.02 -0.55 8.41 7.82 2g31A19 HIS 17 HA 0.04 0.29 0.61 -0.75 4.63 4.82 2g31A19 HIS 17 HB3 0.07 -0.12 0.04 -0.04 3.20 3.15 2g31A19 HIS 17 HD2 0.03 0.10 -0.08 -0.04 6.97 6.98 2g31A19 HIS 17 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 2g31A19 HIS 17 HB2 0.06 -0.14 -0.08 -0.04 3.26 3.07 2g31A19 PRO 18 HA -0.01 0.22 0.56 -0.51 4.44 4.70 2g31A19 PRO 18 HB3 0.06 0.12 0.12 -0.04 2.02 2.28 2g31A19 PRO 18 HG3 0.14 0.15 0.14 -0.04 2.03 2.42 2g31A19 PRO 18 HD3 0.18 0.32 0.27 -0.04 3.65 4.37 2g31A19 PRO 18 HB2 0.18 0.02 0.11 -0.04 2.28 2.55 2g31A19 PRO 18 HG2 0.26 -0.07 0.19 -0.04 2.03 2.37 2g31A19 PRO 18 HD2 0.20 -0.05 0.23 -0.04 3.68 4.01 2g31A19 PHE 19 H 0.37 0.13 0.15 -0.55 8.34 8.43 2g31A19 PHE 19 HA -0.11 0.24 0.75 -0.75 4.62 4.74 2g31A19 PHE 19 HB3 -0.03 0.06 -0.01 -0.04 3.06 3.04 2g31A19 PHE 19 HD2 -0.06 -0.03 0.04 -0.04 7.28 7.19 2g31A19 PHE 19 HE2 -0.06 0.03 0.00 -0.04 7.38 7.31 2g31A19 PHE 19 HZ -0.06 0.03 -0.00 -0.04 7.32 7.25 2g31A19 PHE 19 HB2 -0.03 -0.05 0.18 -0.04 3.15 3.21 2g31A19 ARG 20 H 0.17 0.13 0.08 -0.55 8.46 8.29 2g31A19 ARG 20 HA 0.09 0.10 0.31 -0.75 4.34 4.08 2g31A19 ARG 20 HB3 -0.06 0.05 -0.01 -0.04 1.80 1.73 2g31A19 ARG 20 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.67 2g31A19 ARG 20 HD3 -0.25 0.01 0.01 -0.04 3.22 2.95 2g31A19 ARG 20 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.85 2g31A19 ARG 20 HG2 -0.02 0.03 0.07 -0.04 1.67 1.70 2g31A19 ARG 20 HD2 -0.26 0.04 0.02 -0.04 3.22 2.98 2g31A19 ALA 21 H 0.20 0.04 -0.97 -0.55 8.40 7.12 2g31A19 ALA 21 HA 0.16 0.02 0.38 -0.75 4.34 4.14 2g31A19 ALA 21 HB3 0.15 0.04 -0.04 -0.04 1.41 1.51 2g31A19 TYR 22 H 0.34 0.30 -0.09 -0.55 8.29 8.28 2g31A19 TYR 22 HA 0.00 0.01 0.35 -0.75 4.56 4.17 2g31A19 TYR 22 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.91 2g31A19 TYR 22 HD2 -0.04 -0.01 0.07 -0.04 7.15 7.13 2g31A19 TYR 22 HE2 -0.06 0.01 0.03 -0.04 6.85 6.79 2g31A19 TYR 22 HB2 0.00 0.17 0.24 -0.04 3.06 3.43 2g31A19 LEU 23 H 0.16 0.26 -0.75 -0.55 8.37 7.50 2g31A19 LEU 23 HA 0.08 0.10 0.61 -0.75 4.35 4.39 2g31A19 LEU 23 HB3 0.07 0.07 0.10 -0.04 1.64 1.84 2g31A19 LEU 23 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 2g31A19 LEU 23 HD13 0.06 0.00 -0.01 -0.04 0.93 0.95 2g31A19 LEU 23 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2g31A19 LEU 23 HB2 0.11 -0.01 -0.00 -0.04 1.64 1.70 2g31A19 GLU 24 H 0.09 0.77 0.24 -0.55 8.60 9.15 2g31A19 GLU 24 HA 0.05 0.00 0.41 -0.75 4.29 3.99 2g31A19 GLU 24 HB3 0.07 -0.05 0.01 -0.04 1.99 1.97 2g31A19 GLU 24 HG3 0.09 0.00 0.02 -0.04 2.34 2.41 2g31A19 GLU 24 HB2 0.11 0.15 0.22 -0.04 2.09 2.53 2g31A19 GLU 24 HG2 0.05 -0.01 0.07 -0.04 2.34 2.41 2g31A19 SER 25 H 0.04 0.75 -0.41 -0.55 8.46 8.30 2g31A19 SER 25 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 2g31A19 SER 25 HB3 -0.05 0.20 0.07 -0.04 3.93 4.11 2g31A19 SER 25 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.83 2g31A19 GLU 26 H 0.00 0.43 -0.07 -0.55 8.60 8.41 2g31A19 GLU 26 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2g31A19 GLU 26 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2g31A19 GLU 26 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 2g31A19 GLU 26 HB2 0.01 0.15 0.22 -0.04 2.09 2.44 2g31A19 GLU 26 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 2g31A19 VAL 27 H 0.02 0.25 -0.75 -0.55 8.24 7.21 2g31A19 VAL 27 HA 0.01 0.10 0.63 -0.75 4.13 4.12 2g31A19 VAL 27 HB 0.02 0.15 0.21 -0.04 2.12 2.47 2g31A19 VAL 27 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.90 2g31A19 VAL 27 HG23 0.02 0.06 -0.03 -0.04 0.95 0.96 2g31A19 ALA 28 H 0.01 0.72 0.19 -0.55 8.40 8.78 2g31A19 ALA 28 HA 0.01 0.01 0.57 -0.75 4.34 4.18 2g31A19 ALA 28 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2g31A19 ILE 29 H 0.00 0.79 -0.09 -0.55 8.25 8.40 2g31A19 ILE 29 HA -0.00 0.04 0.46 -0.75 4.18 3.93 2g31A19 ILE 29 HB -0.01 0.19 0.03 -0.04 1.89 2.06 2g31A19 ILE 29 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 2g31A19 ILE 29 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.86 2g31A19 ILE 29 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2g31A19 ILE 29 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.44 2g31A19 SER 30 H 0.01 0.29 -0.48 -0.55 8.46 7.73 2g31A19 SER 30 HA 0.01 0.07 0.59 -0.75 4.49 4.41 2g31A19 SER 30 HB3 0.01 0.25 0.20 -0.04 3.93 4.35 2g31A19 SER 30 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2g31A19 GLU 31 H 0.02 0.45 -0.12 -0.55 8.60 8.41 2g31A19 GLU 31 HA 0.03 0.00 0.38 -0.75 4.29 3.94 2g31A19 GLU 31 HB3 0.02 0.18 0.18 -0.04 1.99 2.33 2g31A19 GLU 31 HG3 0.02 -0.00 -0.11 -0.04 2.34 2.22 2g31A19 GLU 31 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 2g31A19 GLU 31 HG2 0.02 0.05 0.09 -0.04 2.34 2.47 2g31A19 GLU 32 H 0.02 0.26 -0.80 -0.55 8.60 7.53 2g31A19 GLU 32 HA 0.02 0.11 0.59 -0.75 4.29 4.26 2g31A19 GLU 32 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2g31A19 GLU 32 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 2g31A19 GLU 32 HB2 0.01 0.21 0.08 -0.04 2.09 2.35 2g31A19 GLU 32 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2g31A19 LEU 33 H 0.03 0.43 -0.15 -0.55 8.37 8.13 2g31A19 LEU 33 HA 0.03 0.04 0.53 -0.75 4.35 4.20 2g31A19 LEU 33 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 2g31A19 LEU 33 HG 0.02 0.05 0.09 -0.04 1.64 1.76 2g31A19 LEU 33 HD13 0.03 -0.00 0.06 -0.04 0.93 0.97 2g31A19 LEU 33 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2g31A19 LEU 33 HB2 0.03 0.20 0.34 -0.04 1.64 2.17 2g31A19 VAL 34 H 0.05 0.52 -0.03 -0.55 8.24 8.23 2g31A19 VAL 34 HA 0.12 -0.01 0.41 -0.75 4.13 3.91 2g31A19 VAL 34 HB 0.05 -0.00 0.10 -0.04 2.12 2.22 2g31A19 VAL 34 HG13 0.06 0.04 -0.01 -0.04 0.97 1.01 2g31A19 VAL 34 HG23 0.09 -0.01 0.07 -0.04 0.95 1.07 2g31A19 GLN 35 H 0.06 0.17 -0.95 -0.55 8.47 7.20 2g31A19 GLN 35 HA 0.04 0.12 0.58 -0.75 4.36 4.34 2g31A19 GLN 35 HB3 0.02 0.17 0.10 -0.04 2.02 2.27 2g31A19 GLN 35 HG3 -0.01 -0.08 0.15 -0.04 2.39 2.40 2g31A19 GLN 35 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 2g31A19 GLN 35 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 2g31A19 GLN 35 HB2 0.03 0.14 0.15 -0.04 2.15 2.42 2g31A19 GLN 35 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 2g31A19 LYS 36 H 0.05 0.47 -0.16 -0.55 8.42 8.23 2g31A19 LYS 36 HA -0.00 0.07 0.68 -0.75 4.32 4.31 2g31A19 LYS 36 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 2g31A19 LYS 36 HG3 0.00 0.01 0.12 -0.04 1.46 1.55 2g31A19 LYS 36 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 2g31A19 LYS 36 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 2g31A19 LYS 36 HB2 0.03 0.18 0.23 -0.04 1.87 2.26 2g31A19 LYS 36 HG2 0.01 -0.13 0.08 -0.04 1.46 1.39 2g31A19 LYS 36 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 2g31A19 LYS 36 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2g31A19 TYR 37 H 0.17 0.36 -0.26 -0.55 8.29 8.01 2g31A19 TYR 37 HA 0.01 -0.15 0.41 -0.75 4.56 4.07 2g31A19 TYR 37 HB3 0.01 0.21 0.15 -0.04 2.98 3.32 2g31A19 TYR 37 HD2 0.01 0.09 0.10 -0.04 7.15 7.31 2g31A19 TYR 37 HE2 0.01 0.04 0.00 -0.04 6.85 6.85 2g31A19 TYR 37 HB2 0.02 -0.02 0.18 -0.04 3.06 3.19 2g31A19 SER 38 H -0.22 0.22 -0.71 -0.55 8.46 7.20 2g31A19 SER 38 HA -0.68 0.14 0.58 -0.75 4.49 3.78 2g31A19 SER 38 HB3 -0.19 0.09 0.09 -0.04 3.93 3.88 2g31A19 SER 38 HB2 -0.39 0.03 0.07 -0.04 3.95 3.61 2g31A19 ASN 39 H -0.10 0.16 -0.00 -0.55 8.53 8.04 2g31A19 ASN 39 HA -0.07 0.14 0.55 -0.75 4.76 4.63 2g31A19 ASN 39 HB3 -0.03 -0.00 0.04 -0.04 2.79 2.76 2g31A19 ASN 39 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 2g31A19 ASN 39 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 2g31A19 ASN 39 HB2 -0.04 0.03 0.26 -0.04 2.88 3.09 2g31A19 SER 40 H -0.02 0.77 0.23 -0.55 8.46 8.89 2g31A19 SER 40 HA -0.00 0.11 0.31 -0.75 4.49 4.15 2g31A19 SER 40 HB3 0.02 0.09 0.03 -0.04 3.93 4.03 2g31A19 SER 40 HB2 0.03 -0.11 -0.00 -0.04 3.95 3.83 2g31A19 ALA 41 H -0.04 0.24 -0.95 -0.55 8.40 7.10 2g31A19 ALA 41 HA 0.02 -0.21 0.35 -0.75 4.34 3.75 2g31A19 ALA 41 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 2g31A19 LEU 42 H -0.04 0.66 -0.66 -0.55 8.37 7.78 2g31A19 LEU 42 HA -0.06 0.07 0.53 -0.75 4.35 4.14 2g31A19 LEU 42 HB3 -0.03 -0.07 0.24 -0.04 1.64 1.73 2g31A19 LEU 42 HG -0.05 0.03 0.02 -0.04 1.64 1.60 2g31A19 LEU 42 HD13 -0.04 -0.02 0.08 -0.04 0.93 0.91 2g31A19 LEU 42 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 2g31A19 LEU 42 HB2 -0.04 0.26 0.23 -0.04 1.64 2.06 2g31A19 GLY 43 H -0.10 0.59 -0.42 -0.55 8.43 7.95 2g31A19 GLY 43 HA2 -0.04 0.03 0.38 -0.51 4.01 3.87 2g31A19 GLY 43 HA3 -0.00 0.01 0.47 -0.51 4.01 3.98 2g31A19 HIS 44 H 0.05 0.08 0.12 -0.55 8.41 8.11 2g31A19 HIS 44 HA 0.02 0.03 0.31 -0.75 4.63 4.23 2g31A19 HIS 44 HB3 0.01 -0.06 0.22 -0.04 3.20 3.33 2g31A19 HIS 44 HD2 0.02 -0.14 0.04 -0.04 6.97 6.84 2g31A19 HIS 44 HE1 0.00 -0.03 0.05 -0.04 7.75 7.73 2g31A19 HIS 44 HB2 0.01 0.05 -0.37 -0.04 3.26 2.91 2g31A19 VAL 45 H 0.07 0.24 0.15 -0.55 8.24 8.15 2g31A19 VAL 45 HA 0.06 0.28 0.98 -0.75 4.13 4.70 2g31A19 VAL 45 HB 0.04 0.08 0.10 -0.04 2.12 2.30 2g31A19 VAL 45 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2g31A19 VAL 45 HG23 0.04 0.07 -0.08 -0.04 0.95 0.94 2g31A19 ASN 46 H 0.08 0.17 -0.10 -0.55 8.53 8.13 2g31A19 ASN 46 HA 0.11 0.08 0.29 -0.75 4.76 4.49 2g31A19 ASN 46 HB3 0.16 0.09 0.14 -0.04 2.79 3.13 2g31A19 ASN 46 HD21 0.36 0.21 0.15 -0.04 7.03 7.70 2g31A19 ASN 46 HD22 0.12 0.08 0.07 -0.04 7.74 7.97 2g31A19 ASN 46 HB2 0.35 0.06 0.20 -0.04 2.88 3.45 2g31A19 CYS 47 H 0.10 0.08 -0.72 -0.55 8.50 7.41 2g31A19 CYS 47 HA 0.04 -0.00 0.73 -0.75 4.58 4.59 2g31A19 CYS 47 HB3 0.10 0.04 -0.18 -0.04 2.97 2.89 2g31A19 CYS 47 HB2 0.03 0.04 -0.29 -0.04 2.97 2.72 2g31A19 THR 48 H 0.05 0.12 -0.28 -0.55 8.28 7.63 2g31A19 THR 48 HA 0.02 0.15 0.55 -0.75 4.39 4.35 2g31A19 THR 48 HB 0.04 -0.05 0.25 -0.04 4.32 4.52 2g31A19 THR 48 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 2g31A19 ILE 49 H 0.05 0.38 -0.14 -0.55 8.25 7.98 2g31A19 ILE 49 HA 0.03 0.21 0.71 -0.75 4.18 4.38 2g31A19 ILE 49 HB 0.04 -0.00 0.01 -0.04 1.89 1.90 2g31A19 ILE 49 HG13 0.07 -0.06 0.11 -0.04 1.21 1.28 2g31A19 ILE 49 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2g31A19 ILE 49 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 2g31A19 ILE 49 HG12 0.06 -0.02 -0.32 -0.04 1.49 1.17 2g31A19 LYS 50 H 0.04 0.30 -0.24 -0.55 8.42 7.97 2g31A19 LYS 50 HA 0.02 0.01 0.57 -0.75 4.32 4.16 2g31A19 LYS 50 HB3 -0.02 -0.29 -0.07 -0.04 1.79 1.37 2g31A19 LYS 50 HG3 -0.09 0.09 0.19 -0.04 1.46 1.61 2g31A19 LYS 50 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.55 2g31A19 LYS 50 HE3 -0.28 0.09 0.08 -0.04 2.99 2.84 2g31A19 LYS 50 HB2 0.00 0.11 0.31 -0.04 1.87 2.25 2g31A19 LYS 50 HG2 0.06 -0.04 0.15 -0.04 1.46 1.59 2g31A19 LYS 50 HD2 0.00 -0.18 0.07 -0.04 1.69 1.55 2g31A19 LYS 50 HE2 -0.01 0.03 0.11 -0.04 2.99 3.08 2g31A19 GLU 51 H 0.02 0.38 -0.12 -0.55 8.60 8.33 2g31A19 GLU 51 HA 0.02 -0.13 0.12 -0.75 4.29 3.55 2g31A19 GLU 51 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 2g31A19 GLU 51 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2g31A19 GLU 51 HB2 0.00 -0.06 0.12 -0.04 2.09 2.10 2g31A19 GLU 51 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2g31A19 LEU 52 H 0.02 -0.14 -1.46 -0.55 8.37 6.24 2g31A19 LEU 52 HA 0.02 0.16 0.67 -0.75 4.35 4.44 2g31A19 LEU 52 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2g31A19 LEU 52 HG 0.01 -0.00 -0.01 -0.04 1.64 1.59 2g31A19 LEU 52 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2g31A19 LEU 52 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2g31A19 LEU 52 HB2 0.02 0.25 -0.04 -0.04 1.64 1.83 2g31A19 ARG 53 H 0.02 0.66 0.07 -0.55 8.46 8.65 2g31A19 ARG 53 HA 0.02 0.03 0.42 -0.75 4.34 4.05 2g31A19 ARG 53 HB3 0.03 -0.12 0.31 -0.04 1.80 1.98 2g31A19 ARG 53 HG3 0.02 -0.07 0.10 -0.04 1.67 1.68 2g31A19 ARG 53 HD3 0.02 0.07 -0.44 -0.04 3.22 2.82 2g31A19 ARG 53 HB2 0.02 -0.03 0.21 -0.04 1.90 2.06 2g31A19 ARG 53 HG2 0.02 0.04 -0.01 -0.04 1.67 1.67 2g31A19 ARG 53 HD2 0.02 -0.21 0.04 -0.04 3.22 3.03 2g31A19 ARG 54 H 0.03 0.01 0.18 -0.55 8.46 8.13 2g31A19 ARG 54 HA 0.02 0.15 0.56 -0.75 4.34 4.32 2g31A19 ARG 54 HB3 0.05 -0.42 0.08 -0.04 1.80 1.46 2g31A19 ARG 54 HG3 0.00 0.07 0.02 -0.04 1.67 1.72 2g31A19 ARG 54 HD3 0.06 -0.29 0.01 -0.04 3.22 2.97 2g31A19 ARG 54 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2g31A19 ARG 54 HG2 0.04 0.08 -0.13 -0.04 1.67 1.62 2g31A19 ARG 54 HD2 0.01 0.06 -0.00 -0.04 3.22 3.25 2g31A19 LEU 55 H 0.05 0.36 -0.27 -0.55 8.37 7.96 2g31A19 LEU 55 HA 0.05 0.12 0.22 -0.75 4.35 3.98 2g31A19 LEU 55 HB3 0.09 -0.00 0.30 -0.04 1.64 2.00 2g31A19 LEU 55 HG 0.04 0.04 0.16 -0.04 1.64 1.84 2g31A19 LEU 55 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 2g31A19 LEU 55 HD23 0.07 -0.05 0.08 -0.04 0.89 0.95 2g31A19 LEU 55 HB2 0.05 0.14 -0.61 -0.04 1.64 1.18 2g31A19 PHE 56 H 0.14 -0.24 -0.23 -0.55 8.34 7.46 2g31A19 PHE 56 HA -0.02 0.28 0.83 -0.75 4.62 4.96 2g31A19 PHE 56 HB3 -0.03 -0.03 -0.12 -0.04 3.06 2.83 2g31A19 PHE 56 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.18 2g31A19 PHE 56 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 2g31A19 PHE 56 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2g31A19 PHE 56 HB2 -0.02 0.08 -0.29 -0.04 3.15 2.88 2g31A19 LEU 57 H 0.08 -0.01 -0.04 -0.55 8.37 7.85 2g31A19 LEU 57 HA -0.06 0.23 0.47 -0.75 4.35 4.24 2g31A19 LEU 57 HB3 -0.11 -0.06 0.18 -0.04 1.64 1.60 2g31A19 LEU 57 HG -0.42 0.04 0.01 -0.04 1.64 1.23 2g31A19 LEU 57 HD13 -0.48 -0.00 -0.27 -0.04 0.93 0.14 2g31A19 LEU 57 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 2g31A19 LEU 57 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 2g31A19 VAL 58 H -0.07 0.62 -0.65 -0.55 8.24 7.60 2g31A19 VAL 58 HA -0.01 -0.05 0.42 -0.75 4.13 3.74 2g31A19 VAL 58 HB -0.06 0.06 0.15 -0.04 2.12 2.22 2g31A19 VAL 58 HG13 -0.02 0.03 0.00 -0.04 0.97 0.94 2g31A19 VAL 58 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 2g31A19 ASP 59 H -0.01 0.63 0.26 -0.55 8.40 8.73 2g31A19 ASP 59 HA 0.08 -0.09 0.13 -0.75 4.63 4.00 2g31A19 ASP 59 HB3 0.06 0.00 -0.46 -0.04 2.70 2.27 2g31A19 ASP 59 HB2 0.13 -0.10 -0.02 -0.04 2.71 2.68 2g31A19 ASP 60 H -0.02 0.51 -0.75 -0.55 8.40 7.59 2g31A19 ASP 60 HA -0.03 0.08 0.07 -0.75 4.63 4.00 2g31A19 ASP 60 HB3 -0.13 0.12 -0.12 -0.04 2.70 2.53 2g31A19 ASP 60 HB2 -0.11 -0.14 -0.36 -0.04 2.71 2.06