============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 12.380 31.781 21.257 -99.200 -91.000 HIS 48 0.900 -1.672 27.434 19.737 -99.200 -91.000 PHE 58 1.000 12.184 20.397 15.697 -99.200 -91.000 HIS 77 0.900 -5.455 31.699 27.280 -99.200 -91.000 PHE 79 1.000 -9.526 34.112 25.564 -99.200 -91.000 PHE 94 1.000 -1.870 28.847 24.593 -99.200 -91.000 HIS 98 0.900 16.337 27.599 19.721 -99.200 -91.000 TYR 99 0.840 15.278 24.833 15.812 -99.200 -91.000 TYR 106 0.840 6.253 10.961 23.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g31G1 GLN 5 HA 0.09 -0.04 0.13 -0.75 4.36 3.79 1g31G1 GLN 5 HB2 0.07 -0.02 0.04 -0.04 2.15 2.19 1g31G1 GLN 5 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 1g31G1 GLN 5 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.29 1g31G1 GLN 5 HG3 -0.22 0.03 -0.15 -0.04 2.39 2.01 1g31G1 GLN 5 HE21 -0.03 0.03 0.05 -0.04 6.97 6.97 1g31G1 GLN 5 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1g31G1 GLN 6 H 0.02 0.16 0.08 -0.55 8.47 8.18 1g31G1 GLN 6 HA 0.07 0.01 0.52 -0.75 4.36 4.21 1g31G1 GLN 6 HB2 0.02 -0.03 0.17 -0.04 2.15 2.26 1g31G1 GLN 6 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1g31G1 GLN 6 HG2 -0.05 0.00 0.10 -0.04 2.40 2.41 1g31G1 GLN 6 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.35 1g31G1 GLN 6 HE21 -0.25 0.09 0.07 -0.04 6.97 6.83 1g31G1 GLN 6 HE22 -0.02 0.02 0.09 -0.04 7.69 7.73 1g31G1 LEU 7 H 0.25 0.19 0.30 -0.55 8.37 8.56 1g31G1 LEU 7 HA 0.12 0.14 0.67 -0.75 4.35 4.53 1g31G1 LEU 7 HB2 0.06 0.01 0.05 -0.04 1.64 1.71 1g31G1 LEU 7 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1g31G1 LEU 7 HG 0.16 0.10 -0.21 -0.04 1.64 1.65 1g31G1 LEU 7 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.95 1g31G1 LEU 7 HD23 0.12 -0.02 0.01 -0.04 0.89 0.96 1g31G1 PRO 8 HA 0.02 0.13 0.55 -0.51 4.44 4.63 1g31G1 PRO 8 HB2 0.01 0.03 0.18 -0.04 2.28 2.45 1g31G1 PRO 8 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1g31G1 PRO 8 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1g31G1 PRO 8 HG3 0.08 0.05 0.05 -0.04 2.03 2.18 1g31G1 PRO 8 HD2 0.11 0.05 0.13 -0.04 3.68 3.94 1g31G1 PRO 8 HD3 0.12 0.15 0.11 -0.04 3.65 3.99 1g31G1 ILE 9 H 0.02 0.54 -0.00 -0.55 8.25 8.26 1g31G1 ILE 9 HA -0.08 0.07 0.42 -0.75 4.18 3.84 1g31G1 ILE 9 HB -0.32 0.08 -0.06 -0.04 1.89 1.56 1g31G1 ILE 9 HG12 -0.13 -0.04 -0.34 -0.04 1.49 0.94 1g31G1 ILE 9 HG13 -0.15 0.01 0.01 -0.04 1.21 1.04 1g31G1 ILE 9 HG23 -0.46 -0.02 -0.13 -0.04 0.93 0.27 1g31G1 ILE 9 HD13 -0.39 0.00 -0.10 -0.04 0.88 0.35 1g31G1 ARG 10 H -0.02 0.22 0.08 -0.55 8.46 8.19 1g31G1 ARG 10 HA 0.07 0.17 0.88 -0.75 4.34 4.71 1g31G1 ARG 10 HB2 0.03 0.12 -0.05 -0.04 1.90 1.96 1g31G1 ARG 10 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 1g31G1 ARG 10 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 1g31G1 ARG 10 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 1g31G1 ARG 10 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1g31G1 ARG 10 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06 1g31G1 ALA 11 H 0.06 0.11 -0.03 -0.55 8.40 8.00 1g31G1 ALA 11 HA 0.04 0.09 0.50 -0.75 4.34 4.21 1g31G1 ALA 11 HB3 0.09 0.00 -0.29 -0.04 1.41 1.17 1g31G1 VAL 12 H 0.06 0.15 0.12 -0.55 8.24 8.02 1g31G1 VAL 12 HA 0.04 0.24 0.93 -0.75 4.13 4.58 1g31G1 VAL 12 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1g31G1 VAL 12 HG13 0.01 0.04 -0.16 -0.04 0.97 0.82 1g31G1 VAL 12 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.87 1g31G1 GLY 13 H 0.05 0.17 0.15 -0.55 8.43 8.25 1g31G1 GLY 13 HA2 0.04 0.10 0.33 -0.51 4.01 3.97 1g31G1 GLY 13 HA3 0.12 0.03 0.38 -0.51 4.01 4.03 1g31G1 GLU 14 H 0.00 0.15 0.15 -0.55 8.60 8.35 1g31G1 GLU 14 HA -0.15 0.18 0.53 -0.75 4.29 4.11 1g31G1 GLU 14 HB2 -0.19 -0.01 0.10 -0.04 2.09 1.95 1g31G1 GLU 14 HB3 -0.15 -0.05 0.20 -0.04 1.99 1.95 1g31G1 GLU 14 HG2 0.00 0.23 -0.17 -0.04 2.34 2.36 1g31G1 GLU 14 HG3 0.01 -0.12 -0.10 -0.04 2.34 2.09 1g31G1 TYR 15 H 0.14 0.40 -0.24 -0.55 8.29 8.04 1g31G1 TYR 15 HA -0.06 0.16 0.91 -0.75 4.56 4.82 1g31G1 TYR 15 HB2 0.00 0.08 0.09 -0.04 3.06 3.19 1g31G1 TYR 15 HB3 0.02 0.02 0.06 -0.04 2.98 3.03 1g31G1 TYR 15 HD2 0.03 0.05 -0.13 -0.04 7.15 7.06 1g31G1 TYR 15 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 1g31G1 VAL 16 H 0.19 0.53 0.36 -0.55 8.24 8.77 1g31G1 VAL 16 HA 0.10 0.13 0.95 -0.75 4.13 4.55 1g31G1 VAL 16 HB 0.11 0.04 -0.01 -0.04 2.12 2.22 1g31G1 VAL 16 HG13 0.13 0.01 -0.18 -0.04 0.97 0.88 1g31G1 VAL 16 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.74 1g31G1 ILE 17 H 0.12 0.69 0.36 -0.55 8.25 8.88 1g31G1 ILE 17 HA 0.11 0.31 1.14 -0.75 4.18 4.99 1g31G1 ILE 17 HB 0.15 -0.08 0.11 -0.04 1.89 2.02 1g31G1 ILE 17 HG12 0.06 0.09 -0.10 -0.04 1.49 1.49 1g31G1 ILE 17 HG13 0.08 -0.15 -0.28 -0.04 1.21 0.82 1g31G1 ILE 17 HG23 0.16 0.01 -0.13 -0.04 0.93 0.93 1g31G1 ILE 17 HD13 -0.00 -0.01 -0.34 -0.04 0.88 0.48 1g31G1 LEU 18 H 0.08 0.71 0.34 -0.55 8.37 8.96 1g31G1 LEU 18 HA 0.08 0.13 1.02 -0.75 4.35 4.83 1g31G1 LEU 18 HB2 0.03 -0.02 -0.25 -0.04 1.64 1.37 1g31G1 LEU 18 HB3 0.03 -0.04 -0.23 -0.04 1.64 1.36 1g31G1 LEU 18 HG 0.06 0.02 -0.34 -0.04 1.64 1.34 1g31G1 LEU 18 HD13 0.08 -0.01 -0.41 -0.04 0.93 0.55 1g31G1 LEU 18 HD23 0.09 -0.04 -0.52 -0.04 0.89 0.39 1g31G1 VAL 19 H -0.04 0.52 0.29 -0.55 8.24 8.46 1g31G1 VAL 19 HA -0.36 0.28 1.12 -0.75 4.13 4.41 1g31G1 VAL 19 HB -0.16 -0.03 0.13 -0.04 2.12 2.02 1g31G1 VAL 19 HG13 -0.35 0.05 -0.05 -0.04 0.97 0.58 1g31G1 VAL 19 HG23 -0.79 -0.01 -0.18 -0.04 0.95 -0.07 1g31G1 SER 20 H -0.13 0.51 0.24 -0.55 8.46 8.54 1g31G1 SER 20 HA -0.04 0.09 0.68 -0.75 4.49 4.48 1g31G1 SER 20 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.93 1g31G1 SER 20 HB3 -0.03 0.11 -0.02 -0.04 3.93 3.95 1g31G1 GLU 21 H -0.03 0.56 0.34 -0.55 8.60 8.92 1g31G1 GLU 21 HA -0.04 0.10 0.54 -0.75 4.29 4.13 1g31G1 GLU 21 HB2 -0.03 0.04 0.16 -0.04 2.09 2.23 1g31G1 GLU 21 HB3 -0.03 -0.08 0.10 -0.04 1.99 1.94 1g31G1 GLU 21 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.06 1g31G1 GLU 21 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1g31G1 PRO 22 HA -0.02 0.09 0.45 -0.51 4.44 4.46 1g31G1 PRO 22 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.28 1g31G1 PRO 22 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1g31G1 PRO 22 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 1g31G1 PRO 22 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 1g31G1 PRO 22 HD2 -0.03 0.06 0.22 -0.04 3.68 3.90 1g31G1 PRO 22 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 1g31G1 ALA 23 H -0.02 0.09 -0.13 -0.55 8.40 7.79 1g31G1 ALA 23 HA -0.02 0.18 0.92 -0.75 4.34 4.67 1g31G1 ALA 23 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 1g31G1 GLN 24 H -0.01 0.25 0.21 -0.55 8.47 8.37 1g31G1 GLN 24 HA -0.02 0.14 0.72 -0.75 4.36 4.45 1g31G1 GLN 24 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 1g31G1 GLN 24 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 1g31G1 GLN 24 HG2 -0.01 0.13 -0.42 -0.04 2.40 2.06 1g31G1 GLN 24 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 1g31G1 GLN 24 HE21 -0.01 0.11 0.31 -0.04 6.97 7.34 1g31G1 GLN 24 HE22 -0.02 0.40 0.05 -0.04 7.69 8.08 1g31G1 ALA 25 H -0.01 0.23 0.13 -0.55 8.40 8.20 1g31G1 ALA 25 HA -0.01 0.09 0.34 -0.75 4.34 4.00 1g31G1 ALA 25 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1g31G1 GLY 26 H -0.00 0.09 -0.40 -0.55 8.43 7.56 1g31G1 GLY 26 HA2 -0.00 0.04 0.23 -0.51 4.01 3.77 1g31G1 GLY 26 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 1g31G1 ASP 27 H -0.01 0.27 -0.68 -0.55 8.40 7.44 1g31G1 ASP 27 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1g31G1 ASP 27 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 1g31G1 ASP 27 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 1g31G1 GLU 28 H -0.00 0.21 -0.96 -0.55 8.60 7.30 1g31G1 GLU 28 HA -0.00 0.15 0.73 -0.75 4.29 4.41 1g31G1 GLU 28 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1g31G1 GLU 28 HB3 -0.00 -0.10 0.17 -0.04 1.99 2.01 1g31G1 GLU 28 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 1g31G1 GLU 28 HG3 -0.01 0.04 -0.19 -0.04 2.34 2.15 1g31G1 GLU 29 H -0.00 0.22 -0.11 -0.55 8.60 8.16 1g31G1 GLU 29 HA -0.00 0.11 0.57 -0.75 4.29 4.21 1g31G1 GLU 29 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1g31G1 GLU 29 HB3 -0.00 0.02 0.17 -0.04 1.99 2.15 1g31G1 GLU 29 HG2 -0.00 0.14 0.04 -0.04 2.34 2.48 1g31G1 GLU 29 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1g31G1 VAL 30 H -0.00 0.27 -1.09 -0.55 8.24 6.87 1g31G1 VAL 30 HA -0.00 0.03 0.22 -0.75 4.13 3.63 1g31G1 VAL 30 HB -0.00 0.01 -0.12 -0.04 2.12 1.96 1g31G1 VAL 30 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 1g31G1 VAL 30 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 1g31G1 THR 31 H 0.00 0.04 -0.41 -0.55 8.28 7.36 1g31G1 THR 31 HA 0.00 -0.01 0.52 -0.75 4.39 4.15 1g31G1 THR 31 HB 0.00 0.11 -0.17 -0.04 4.32 4.22 1g31G1 THR 31 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 1g31G1 GLU 32 H 0.00 0.04 0.14 -0.55 8.60 8.23 1g31G1 GLU 32 HA 0.00 0.01 0.37 -0.75 4.29 3.92 1g31G1 GLU 32 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 1g31G1 GLU 32 HB3 0.00 -0.06 0.10 -0.04 1.99 1.99 1g31G1 GLU 32 HG2 0.00 0.22 -0.16 -0.04 2.34 2.36 1g31G1 GLU 32 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1g31G1 SER 33 H 0.00 0.07 0.18 -0.55 8.46 8.17 1g31G1 SER 33 HA 0.00 0.09 0.61 -0.75 4.49 4.43 1g31G1 SER 33 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1g31G1 SER 33 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1g31G1 GLY 34 H 0.00 0.14 0.18 -0.55 8.43 8.21 1g31G1 GLY 34 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1g31G1 GLY 34 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 1g31G1 LEU 35 H 0.00 0.16 -0.13 -0.55 8.37 7.85 1g31G1 LEU 35 HA 0.00 0.13 0.74 -0.75 4.35 4.47 1g31G1 LEU 35 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 1g31G1 LEU 35 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.53 1g31G1 LEU 35 HG 0.00 0.19 -0.27 -0.04 1.64 1.52 1g31G1 LEU 35 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1g31G1 LEU 35 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1g31G1 ILE 36 H 0.00 0.15 0.10 -0.55 8.25 7.95 1g31G1 ILE 36 HA 0.00 0.13 0.76 -0.75 4.18 4.31 1g31G1 ILE 36 HB 0.00 -0.02 0.15 -0.04 1.89 1.97 1g31G1 ILE 36 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 1g31G1 ILE 36 HG13 0.00 0.03 -0.15 -0.04 1.21 1.05 1g31G1 ILE 36 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1g31G1 ILE 36 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1g31G1 ILE 37 H 0.00 0.21 0.10 -0.55 8.25 8.01 1g31G1 ILE 37 HA 0.00 0.11 0.88 -0.75 4.18 4.42 1g31G1 ILE 37 HB 0.00 0.02 0.12 -0.04 1.89 1.99 1g31G1 ILE 37 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 1g31G1 ILE 37 HG13 0.00 -0.00 -0.11 -0.04 1.21 1.06 1g31G1 ILE 37 HG23 0.00 0.04 -0.10 -0.04 0.93 0.84 1g31G1 ILE 37 HD13 0.00 -0.05 -0.31 -0.04 0.88 0.49 1g31G1 GLY 38 H 0.00 0.12 0.15 -0.55 8.43 8.16 1g31G1 GLY 38 HA2 0.00 0.14 0.41 -0.51 4.01 4.05 1g31G1 GLY 38 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 1g31G1 LYS 39 H 0.00 0.17 0.18 -0.55 8.42 8.22 1g31G1 LYS 39 HA 0.00 0.17 0.42 -0.75 4.32 4.16 1g31G1 LYS 39 HB2 0.00 -0.02 0.10 -0.04 1.87 1.92 1g31G1 LYS 39 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 1g31G1 LYS 39 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 1g31G1 LYS 39 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 1g31G1 LYS 39 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1g31G1 LYS 39 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1g31G1 LYS 39 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1g31G1 LYS 39 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1g31G1 ARG 40 H 0.00 0.06 -0.06 -0.55 8.46 7.91 1g31G1 ARG 40 HA 0.00 0.15 0.40 -0.75 4.34 4.14 1g31G1 ARG 40 HB2 0.00 0.03 0.08 -0.04 1.90 1.98 1g31G1 ARG 40 HB3 0.00 -0.08 0.06 -0.04 1.80 1.74 1g31G1 ARG 40 HG2 0.00 0.03 -0.31 -0.04 1.67 1.35 1g31G1 ARG 40 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 1g31G1 ARG 40 HD2 0.00 0.04 -0.05 -0.04 3.22 3.18 1g31G1 ARG 40 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1g31G1 VAL 41 H 0.00 0.01 -0.29 -0.55 8.24 7.41 1g31G1 VAL 41 HA 0.01 0.09 0.35 -0.75 4.13 3.82 1g31G1 VAL 41 HB 0.00 0.08 0.07 -0.04 2.12 2.23 1g31G1 VAL 41 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1g31G1 VAL 41 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1g31G1 GLN 42 H 0.01 0.43 -0.17 -0.55 8.47 8.19 1g31G1 GLN 42 HA 0.01 0.01 0.33 -0.75 4.36 3.96 1g31G1 GLN 42 HB2 0.01 0.06 0.11 -0.04 2.15 2.28 1g31G1 GLN 42 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1g31G1 GLN 42 HG2 0.00 -0.05 0.01 -0.04 2.40 2.33 1g31G1 GLN 42 HG3 0.00 0.13 -0.03 -0.04 2.39 2.46 1g31G1 GLN 42 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 1g31G1 GLN 42 HE22 0.00 0.26 -0.30 -0.04 7.69 7.61 1g31G1 GLY 43 H 0.01 0.44 -0.36 -0.55 8.43 7.97 1g31G1 GLY 43 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1g31G1 GLY 43 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 1g31G1 GLU 44 H 0.01 0.43 -0.34 -0.55 8.60 8.15 1g31G1 GLU 44 HA 0.01 0.05 0.63 -0.75 4.29 4.23 1g31G1 GLU 44 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1g31G1 GLU 44 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1g31G1 GLU 44 HG2 0.01 0.45 0.09 -0.04 2.34 2.84 1g31G1 GLU 44 HG3 0.01 -0.11 -0.03 -0.04 2.34 2.16 1g31G1 VAL 45 H 0.01 0.29 -0.13 -0.55 8.24 7.86 1g31G1 VAL 45 HA 0.01 0.02 0.49 -0.75 4.13 3.89 1g31G1 VAL 45 HB 0.01 0.08 0.17 -0.04 2.12 2.33 1g31G1 VAL 45 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1g31G1 VAL 45 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1g31G1 PRO 46 HA 0.03 0.16 0.46 -0.51 4.44 4.58 1g31G1 PRO 46 HB2 0.02 -0.07 -0.11 -0.04 2.28 2.09 1g31G1 PRO 46 HB3 0.04 0.02 -0.04 -0.04 2.02 2.00 1g31G1 PRO 46 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 1g31G1 PRO 46 HG3 0.02 0.14 0.07 -0.04 2.03 2.22 1g31G1 PRO 46 HD2 0.01 -0.02 0.22 -0.04 3.68 3.86 1g31G1 PRO 46 HD3 0.01 0.11 0.28 -0.04 3.65 4.02 1g31G1 GLU 47 H 0.03 0.42 0.24 -0.55 8.60 8.75 1g31G1 GLU 47 HA 0.01 0.07 0.87 -0.75 4.29 4.49 1g31G1 GLU 47 HB2 0.02 0.03 -0.16 -0.04 2.09 1.94 1g31G1 GLU 47 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1g31G1 GLU 47 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.10 1g31G1 GLU 47 HG3 0.01 0.08 -0.17 -0.04 2.34 2.22 1g31G1 LEU 48 H 0.00 0.15 0.19 -0.55 8.37 8.17 1g31G1 LEU 48 HA 0.04 0.32 1.00 -0.75 4.35 4.95 1g31G1 LEU 48 HB2 -0.02 0.03 0.25 -0.04 1.64 1.86 1g31G1 LEU 48 HB3 -0.03 0.03 0.11 -0.04 1.64 1.70 1g31G1 LEU 48 HG -0.02 -0.10 -0.01 -0.04 1.64 1.47 1g31G1 LEU 48 HD13 -0.07 0.02 0.04 -0.04 0.93 0.88 1g31G1 LEU 48 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 1g31G1 CYS 49 H 0.05 0.61 0.35 -0.55 8.50 8.97 1g31G1 CYS 49 HA -0.01 0.25 0.99 -0.75 4.58 5.07 1g31G1 CYS 49 HB2 0.04 -0.04 -0.34 -0.04 2.97 2.59 1g31G1 CYS 49 HB3 0.01 -0.06 -0.30 -0.04 2.97 2.58 1g31G1 VAL 50 H -0.01 0.54 0.29 -0.55 8.24 8.51 1g31G1 VAL 50 HA 0.03 0.36 1.02 -0.75 4.13 4.80 1g31G1 VAL 50 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 1g31G1 VAL 50 HG13 0.01 0.07 -0.23 -0.04 0.97 0.79 1g31G1 VAL 50 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 1g31G1 VAL 51 H 0.04 0.77 0.23 -0.55 8.24 8.73 1g31G1 VAL 51 HA 0.08 0.05 0.48 -0.75 4.13 3.99 1g31G1 VAL 51 HB 0.04 -0.07 0.14 -0.04 2.12 2.20 1g31G1 VAL 51 HG13 0.08 -0.01 -0.38 -0.04 0.97 0.61 1g31G1 VAL 51 HG23 0.06 0.07 -0.06 -0.04 0.95 0.98 1g31G1 HIS 52 H 0.17 0.63 0.53 -0.55 8.41 9.20 1g31G1 HIS 52 HA 0.04 0.11 0.86 -0.75 4.63 4.89 1g31G1 HIS 52 HB2 0.00 0.01 -0.09 -0.04 3.26 3.14 1g31G1 HIS 52 HB3 0.11 0.05 -0.08 -0.04 3.20 3.24 1g31G1 HIS 52 HD2 0.07 -0.01 -0.05 -0.04 6.97 6.94 1g31G1 HIS 52 HE1 0.08 0.02 0.05 -0.04 7.75 7.86 1g31G1 SER 53 H 0.18 0.45 0.34 -0.55 8.46 8.89 1g31G1 SER 53 HA 0.07 0.13 0.77 -0.75 4.49 4.71 1g31G1 SER 53 HB2 0.28 0.23 -0.16 -0.04 3.95 4.26 1g31G1 SER 53 HB3 0.21 -0.07 0.02 -0.04 3.93 4.04 1g31G1 VAL 54 H 0.05 0.24 0.14 -0.55 8.24 8.12 1g31G1 VAL 54 HA 0.06 0.12 1.03 -0.75 4.13 4.59 1g31G1 VAL 54 HB 0.03 -0.00 0.09 -0.04 2.12 2.20 1g31G1 VAL 54 HG13 0.01 0.07 -0.12 -0.04 0.97 0.90 1g31G1 VAL 54 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.73 1g31G1 GLY 55 H 0.03 0.64 0.23 -0.55 8.43 8.79 1g31G1 GLY 55 HA2 0.03 0.17 0.03 -0.51 4.01 3.73 1g31G1 GLY 55 HA3 0.02 0.15 0.02 -0.51 4.01 3.69 1g31G1 PRO 56 HA -0.02 0.13 0.46 -0.51 4.44 4.49 1g31G1 PRO 56 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1g31G1 PRO 56 HB3 -0.00 0.04 0.17 -0.04 2.02 2.18 1g31G1 PRO 56 HG2 0.01 -0.11 0.12 -0.04 2.03 2.00 1g31G1 PRO 56 HG3 0.01 0.03 0.13 -0.04 2.03 2.16 1g31G1 PRO 56 HD2 0.02 -0.05 0.19 -0.04 3.68 3.80 1g31G1 PRO 56 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1g31G1 ASP 57 H -0.05 0.42 -0.51 -0.55 8.40 7.72 1g31G1 ASP 57 HA -0.07 0.21 0.80 -0.75 4.63 4.81 1g31G1 ASP 57 HB2 -0.04 -0.17 -0.61 -0.04 2.71 1.86 1g31G1 ASP 57 HB3 -0.04 -0.01 -0.04 -0.04 2.70 2.58 1g31G1 VAL 58 H -0.16 0.48 -0.21 -0.55 8.24 7.79 1g31G1 VAL 58 HA -0.93 0.00 0.53 -0.75 4.13 2.97 1g31G1 VAL 58 HB -0.18 0.08 0.01 -0.04 2.12 1.99 1g31G1 VAL 58 HG13 -0.58 0.01 -0.05 -0.04 0.97 0.30 1g31G1 VAL 58 HG23 -0.20 -0.02 -0.02 -0.04 0.95 0.66 1g31G1 PRO 59 HA -0.11 -0.01 0.39 -0.51 4.44 4.19 1g31G1 PRO 59 HB2 -0.02 0.11 -0.04 -0.04 2.28 2.29 1g31G1 PRO 59 HB3 -0.08 -0.00 0.10 -0.04 2.02 2.00 1g31G1 PRO 59 HG2 -0.19 -0.00 0.03 -0.04 2.03 1.82 1g31G1 PRO 59 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 1g31G1 PRO 59 HD2 -1.81 0.00 0.23 -0.04 3.68 2.06 1g31G1 PRO 59 HD3 -0.69 0.15 0.21 -0.04 3.65 3.28 1g31G1 GLU 60 H -0.04 0.07 0.14 -0.55 8.60 8.22 1g31G1 GLU 60 HA -0.01 0.04 0.50 -0.75 4.29 4.06 1g31G1 GLU 60 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1g31G1 GLU 60 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1g31G1 GLU 60 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 1g31G1 GLU 60 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 1g31G1 GLY 61 H 0.01 0.12 0.17 -0.55 8.43 8.19 1g31G1 GLY 61 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 1g31G1 GLY 61 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1g31G1 PHE 62 H 0.13 0.22 -0.14 -0.55 8.34 7.99 1g31G1 PHE 62 HA -0.01 0.10 0.52 -0.75 4.62 4.47 1g31G1 PHE 62 HB2 -0.10 0.09 -0.02 -0.04 3.15 3.07 1g31G1 PHE 62 HB3 -0.08 -0.06 0.04 -0.04 3.06 2.91 1g31G1 PHE 62 HD2 0.04 -0.04 -0.12 -0.04 7.28 7.12 1g31G1 PHE 62 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.35 1g31G1 PHE 62 HZ 0.09 0.19 0.01 -0.04 7.32 7.57 1g31G1 CYS 63 H 0.09 0.19 0.05 -0.55 8.50 8.29 1g31G1 CYS 63 HA -0.14 0.15 0.37 -0.75 4.58 4.19 1g31G1 CYS 63 HB2 -0.06 -0.06 0.05 -0.04 2.97 2.86 1g31G1 CYS 63 HB3 -0.32 0.16 -0.23 -0.04 2.97 2.54 1g31G1 GLU 64 H -0.02 0.22 0.11 -0.55 8.60 8.36 1g31G1 GLU 64 HA 0.01 0.17 0.93 -0.75 4.29 4.65 1g31G1 GLU 64 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.00 1g31G1 GLU 64 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 1g31G1 GLU 64 HG2 -0.01 0.07 -0.13 -0.04 2.34 2.23 1g31G1 GLU 64 HG3 -0.02 -0.07 -0.42 -0.04 2.34 1.79 1g31G1 VAL 65 H 0.00 0.12 0.10 -0.55 8.24 7.91 1g31G1 VAL 65 HA 0.02 0.05 0.20 -0.75 4.13 3.63 1g31G1 VAL 65 HB -0.02 -0.04 0.09 -0.04 2.12 2.12 1g31G1 VAL 65 HG13 -0.07 0.03 -0.01 -0.04 0.97 0.88 1g31G1 VAL 65 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 1g31G1 GLY 66 H 0.01 0.73 0.28 -0.55 8.43 8.91 1g31G1 GLY 66 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1g31G1 GLY 66 HA3 -0.00 0.12 0.66 -0.51 4.01 4.28 1g31G1 ASP 67 H 0.01 0.48 -0.27 -0.55 8.40 8.07 1g31G1 ASP 67 HA 0.02 0.05 0.50 -0.75 4.63 4.44 1g31G1 ASP 67 HB2 0.01 0.06 0.17 -0.04 2.71 2.90 1g31G1 ASP 67 HB3 -0.00 0.01 0.02 -0.04 2.70 2.69 1g31G1 LEU 68 H 0.06 0.13 0.23 -0.55 8.37 8.24 1g31G1 LEU 68 HA 0.06 0.31 0.98 -0.75 4.35 4.95 1g31G1 LEU 68 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 1g31G1 LEU 68 HB3 0.12 -0.03 0.19 -0.04 1.64 1.87 1g31G1 LEU 68 HG 0.15 0.04 -0.15 -0.04 1.64 1.65 1g31G1 LEU 68 HD13 0.00 0.04 -0.03 -0.04 0.93 0.89 1g31G1 LEU 68 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1g31G1 THR 69 H 0.11 0.68 0.43 -0.55 8.28 8.95 1g31G1 THR 69 HA 0.18 0.05 0.71 -0.75 4.39 4.57 1g31G1 THR 69 HB 0.04 0.02 -0.14 -0.04 4.32 4.20 1g31G1 THR 69 HG23 0.08 0.01 -0.23 -0.04 1.22 1.03 1g31G1 SER 70 H 0.10 0.28 0.18 -0.55 8.46 8.47 1g31G1 SER 70 HA 0.10 0.40 1.06 -0.75 4.49 5.29 1g31G1 SER 70 HB2 0.30 -0.04 -0.13 -0.04 3.95 4.05 1g31G1 SER 70 HB3 0.15 -0.01 0.06 -0.04 3.93 4.09 1g31G1 LEU 71 H 0.06 0.60 0.31 -0.55 8.37 8.78 1g31G1 LEU 71 HA 0.05 0.25 0.88 -0.75 4.35 4.77 1g31G1 LEU 71 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.51 1g31G1 LEU 71 HB3 0.05 0.09 -0.07 -0.04 1.64 1.67 1g31G1 LEU 71 HG 0.07 -0.12 -0.66 -0.04 1.64 0.89 1g31G1 LEU 71 HD13 0.07 -0.02 -0.27 -0.04 0.93 0.67 1g31G1 LEU 71 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 1g31G1 PRO 72 HA 0.02 0.24 0.44 -0.51 4.44 4.63 1g31G1 PRO 72 HB2 0.02 -0.10 0.08 -0.04 2.28 2.24 1g31G1 PRO 72 HB3 0.02 0.12 0.14 -0.04 2.02 2.26 1g31G1 PRO 72 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 1g31G1 PRO 72 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1g31G1 PRO 72 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1g31G1 PRO 72 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 1g31G1 VAL 73 H 0.02 0.79 0.19 -0.55 8.24 8.68 1g31G1 VAL 73 HA 0.02 -0.02 0.33 -0.75 4.13 3.71 1g31G1 VAL 73 HB 0.01 0.11 0.17 -0.04 2.12 2.38 1g31G1 VAL 73 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1g31G1 VAL 73 HG23 0.01 0.06 0.00 -0.04 0.95 0.99 1g31G1 GLY 74 H 0.02 0.59 -0.12 -0.55 8.43 8.37 1g31G1 GLY 74 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1g31G1 GLY 74 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 1g31G1 GLN 75 H 0.03 0.63 -0.37 -0.55 8.47 8.21 1g31G1 GLN 75 HA 0.03 0.08 0.73 -0.75 4.36 4.44 1g31G1 GLN 75 HB2 0.03 0.12 0.06 -0.04 2.15 2.32 1g31G1 GLN 75 HB3 0.03 -0.09 0.09 -0.04 2.02 2.02 1g31G1 GLN 75 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.29 1g31G1 GLN 75 HG3 0.02 0.04 0.08 -0.04 2.39 2.49 1g31G1 GLN 75 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1g31G1 GLN 75 HE22 0.01 0.08 0.07 -0.04 7.69 7.81 1g31G1 ILE 76 H 0.04 0.34 -0.13 -0.55 8.25 7.94 1g31G1 ILE 76 HA 0.06 0.26 1.10 -0.75 4.18 4.85 1g31G1 ILE 76 HB 0.05 -0.07 -0.08 -0.04 1.89 1.74 1g31G1 ILE 76 HG12 0.03 0.15 0.03 -0.04 1.49 1.66 1g31G1 ILE 76 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.84 1g31G1 ILE 76 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.65 1g31G1 ILE 76 HD13 0.03 -0.03 -0.21 -0.04 0.88 0.62 1g31G1 ARG 77 H 0.06 0.58 0.36 -0.55 8.46 8.91 1g31G1 ARG 77 HA 0.03 0.16 0.93 -0.75 4.34 4.70 1g31G1 ARG 77 HB2 0.04 0.02 -0.14 -0.04 1.90 1.78 1g31G1 ARG 77 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 1g31G1 ARG 77 HG2 0.01 0.15 0.00 -0.04 1.67 1.79 1g31G1 ARG 77 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1g31G1 ARG 77 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1g31G1 ARG 77 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1g31G1 ASN 78 H 0.02 0.13 0.16 -0.55 8.53 8.29 1g31G1 ASN 78 HA 0.04 0.14 0.68 -0.75 4.76 4.87 1g31G1 ASN 78 HB2 0.02 -0.05 0.09 -0.04 2.88 2.90 1g31G1 ASN 78 HB3 0.03 0.04 -0.08 -0.04 2.79 2.74 1g31G1 ASN 78 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 1g31G1 ASN 78 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 1g31G1 VAL 79 H 0.06 0.74 0.29 -0.55 8.24 8.78 1g31G1 VAL 79 HA -0.01 0.15 0.76 -0.75 4.13 4.27 1g31G1 VAL 79 HB 0.05 -0.04 -0.19 -0.04 2.12 1.90 1g31G1 VAL 79 HG13 -0.09 0.03 -0.17 -0.04 0.97 0.70 1g31G1 VAL 79 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1g31G1 PRO 80 HA 0.03 0.01 0.50 -0.51 4.44 4.46 1g31G1 PRO 80 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.20 1g31G1 PRO 80 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1g31G1 PRO 80 HG2 -0.02 0.04 0.04 -0.04 2.03 2.06 1g31G1 PRO 80 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1g31G1 PRO 80 HD2 -0.04 0.08 0.16 -0.04 3.68 3.84 1g31G1 PRO 80 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 1g31G1 HIS 81 H 0.11 0.10 0.19 -0.55 8.41 8.26 1g31G1 HIS 81 HA -0.21 0.19 0.48 -0.75 4.63 4.34 1g31G1 HIS 81 HB2 -0.00 0.17 0.18 -0.04 3.26 3.57 1g31G1 HIS 81 HB3 -0.05 -0.19 0.11 -0.04 3.20 3.02 1g31G1 HIS 81 HD2 0.19 0.29 0.01 -0.04 6.97 7.42 1g31G1 HIS 81 HE1 -0.99 0.04 -0.01 -0.04 7.75 6.75 1g31G1 PRO 82 HA -0.11 0.09 0.32 -0.51 4.44 4.23 1g31G1 PRO 82 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 1g31G1 PRO 82 HB3 -0.23 0.23 0.02 -0.04 2.02 2.00 1g31G1 PRO 82 HG2 -0.64 -0.03 0.04 -0.04 2.03 1.36 1g31G1 PRO 82 HG3 -0.62 0.06 -0.07 -0.04 2.03 1.35 1g31G1 PRO 82 HD2 -1.71 0.07 0.19 -0.04 3.68 2.18 1g31G1 PRO 82 HD3 -0.98 0.21 0.13 -0.04 3.65 2.97 1g31G1 PHE 83 H 0.40 0.10 -0.38 -0.55 8.34 7.91 1g31G1 PHE 83 HA 0.05 0.15 0.31 -0.75 4.62 4.37 1g31G1 PHE 83 HB2 0.11 0.00 -0.07 -0.04 3.15 3.15 1g31G1 PHE 83 HB3 0.04 -0.11 -0.09 -0.04 3.06 2.86 1g31G1 PHE 83 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.11 1g31G1 PHE 83 HE2 0.05 0.03 -0.02 -0.04 7.38 7.40 1g31G1 PHE 83 HZ 0.09 0.04 -0.02 -0.04 7.32 7.39 1g31G1 VAL 84 H 0.21 0.22 -0.18 -0.55 8.24 7.93 1g31G1 VAL 84 HA 0.09 0.22 0.57 -0.75 4.13 4.26 1g31G1 VAL 84 HB 0.07 0.04 0.06 -0.04 2.12 2.26 1g31G1 VAL 84 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 1g31G1 VAL 84 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 1g31G1 ALA 85 H 0.05 0.50 -0.25 -0.55 8.40 8.16 1g31G1 ALA 85 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1g31G1 ALA 85 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 1g31G1 LEU 86 H 0.08 0.64 -0.11 -0.55 8.37 8.43 1g31G1 LEU 86 HA 0.01 0.07 0.51 -0.75 4.35 4.19 1g31G1 LEU 86 HB2 0.06 -0.04 0.09 -0.04 1.64 1.70 1g31G1 LEU 86 HB3 0.01 -0.05 0.15 -0.04 1.64 1.71 1g31G1 LEU 86 HG 0.03 0.07 0.07 -0.04 1.64 1.76 1g31G1 LEU 86 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 1g31G1 LEU 86 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1g31G1 GLY 87 H 0.04 0.34 -1.08 -0.55 8.43 7.18 1g31G1 GLY 87 HA2 0.03 0.08 0.25 -0.51 4.01 3.86 1g31G1 GLY 87 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 1g31G1 LEU 88 H 0.06 0.53 0.08 -0.55 8.37 8.49 1g31G1 LEU 88 HA -0.03 0.17 0.86 -0.75 4.35 4.60 1g31G1 LEU 88 HB2 -0.08 -0.14 0.07 -0.04 1.64 1.45 1g31G1 LEU 88 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.42 1g31G1 LEU 88 HG -0.01 0.01 -0.66 -0.04 1.64 0.94 1g31G1 LEU 88 HD13 -0.15 -0.05 -0.03 -0.04 0.93 0.66 1g31G1 LEU 88 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 1g31G1 LYS 89 H 0.11 0.13 -0.06 -0.55 8.42 8.05 1g31G1 LYS 89 HA 0.04 0.27 0.89 -0.75 4.32 4.77 1g31G1 LYS 89 HB2 0.20 -0.08 -0.15 -0.04 1.87 1.80 1g31G1 LYS 89 HB3 0.08 -0.01 0.03 -0.04 1.79 1.85 1g31G1 LYS 89 HG2 0.05 0.08 -0.14 -0.04 1.46 1.41 1g31G1 LYS 89 HG3 0.06 -0.07 -0.35 -0.04 1.46 1.05 1g31G1 LYS 89 HD2 0.48 -0.06 -0.07 -0.04 1.69 2.00 1g31G1 LYS 89 HD3 0.12 0.08 -0.04 -0.04 1.68 1.80 1g31G1 LYS 89 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 1g31G1 LYS 89 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1g31G1 GLN 90 H 0.03 0.16 0.11 -0.55 8.47 8.23 1g31G1 GLN 90 HA 0.03 0.24 0.75 -0.75 4.36 4.63 1g31G1 GLN 90 HB2 0.01 -0.15 -0.01 -0.04 2.15 1.97 1g31G1 GLN 90 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1g31G1 GLN 90 HG2 0.01 0.11 -0.07 -0.04 2.40 2.41 1g31G1 GLN 90 HG3 0.02 -0.07 0.11 -0.04 2.39 2.40 1g31G1 GLN 90 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1g31G1 GLN 90 HE22 0.01 0.04 -0.02 -0.04 7.69 7.69 1g31G1 PRO 91 HA 0.01 0.05 0.37 -0.51 4.44 4.36 1g31G1 PRO 91 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 1g31G1 PRO 91 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 1g31G1 PRO 91 HG2 0.02 0.07 0.10 -0.04 2.03 2.17 1g31G1 PRO 91 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1g31G1 PRO 91 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 1g31G1 PRO 91 HD3 0.02 0.25 0.26 -0.04 3.65 4.15 1g31G1 LYS 92 H 0.01 0.07 -0.19 -0.55 8.42 7.75 1g31G1 LYS 92 HA -0.00 0.11 0.35 -0.75 4.32 4.03 1g31G1 LYS 92 HB2 0.00 -0.04 -0.00 -0.04 1.87 1.79 1g31G1 LYS 92 HB3 0.00 0.04 0.00 -0.04 1.79 1.79 1g31G1 LYS 92 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1g31G1 LYS 92 HG3 0.01 -0.06 0.06 -0.04 1.46 1.42 1g31G1 LYS 92 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1g31G1 LYS 92 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1g31G1 LYS 92 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1g31G1 LYS 92 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1g31G1 GLU 93 H 0.00 0.21 -0.32 -0.55 8.60 7.95 1g31G1 GLU 93 HA -0.01 0.16 0.66 -0.75 4.29 4.35 1g31G1 GLU 93 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1g31G1 GLU 93 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1g31G1 GLU 93 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 1g31G1 GLU 93 HG3 0.02 0.06 -0.06 -0.04 2.34 2.32 1g31G1 ILE 94 H -0.03 0.54 -0.48 -0.55 8.25 7.73 1g31G1 ILE 94 HA -0.16 0.06 0.91 -0.75 4.18 4.23 1g31G1 ILE 94 HB -0.08 0.17 0.14 -0.04 1.89 2.09 1g31G1 ILE 94 HG12 -0.05 0.19 -0.23 -0.04 1.49 1.36 1g31G1 ILE 94 HG13 -0.09 -0.15 -0.12 -0.04 1.21 0.81 1g31G1 ILE 94 HG23 -0.49 -0.02 -0.01 -0.04 0.93 0.37 1g31G1 ILE 94 HD13 -0.24 0.01 -0.16 -0.04 0.88 0.45 1g31G1 LYS 95 H -0.10 0.03 0.13 -0.55 8.42 7.92 1g31G1 LYS 95 HA -0.03 0.24 0.88 -0.75 4.32 4.66 1g31G1 GLN 96 H -0.05 -0.04 0.11 -0.55 8.47 7.94 1g31G1 GLN 96 HA -0.04 0.10 0.41 -0.75 4.36 4.07 1g31G1 GLN 96 HB2 0.06 -0.09 0.15 -0.04 2.15 2.24 1g31G1 GLN 96 HB3 0.25 -0.01 -0.11 -0.04 2.02 2.11 1g31G1 GLN 96 HG2 -0.15 0.07 0.00 -0.04 2.40 2.28 1g31G1 GLN 96 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1g31G1 GLN 96 HE21 0.11 0.08 -0.02 -0.04 6.97 7.11 1g31G1 GLN 96 HE22 -0.12 0.02 -0.03 -0.04 7.69 7.52 1g31G1 LYS 97 H -0.09 0.23 0.19 -0.55 8.42 8.19 1g31G1 LYS 97 HA 0.11 0.15 0.88 -0.75 4.32 4.71 1g31G1 LYS 97 HB2 0.01 0.10 -0.05 -0.04 1.87 1.89 1g31G1 LYS 97 HB3 -0.03 -0.01 0.15 -0.04 1.79 1.86 1g31G1 LYS 97 HG2 0.01 -0.05 -0.32 -0.04 1.46 1.05 1g31G1 LYS 97 HG3 0.04 0.03 -0.02 -0.04 1.46 1.46 1g31G1 LYS 97 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1g31G1 LYS 97 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1g31G1 LYS 97 HE2 0.01 -0.04 -0.15 -0.04 2.99 2.78 1g31G1 LYS 97 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 1g31G1 PHE 98 H 0.29 0.23 0.20 -0.55 8.34 8.50 1g31G1 PHE 98 HA -0.06 0.28 1.11 -0.75 4.62 5.20 1g31G1 PHE 98 HB2 -0.11 0.07 0.06 -0.04 3.15 3.13 1g31G1 PHE 98 HB3 -0.12 0.02 0.01 -0.04 3.06 2.92 1g31G1 PHE 98 HD2 -0.20 0.01 -0.11 -0.04 7.28 6.93 1g31G1 PHE 98 HE2 -0.85 -0.01 -0.09 -0.04 7.38 6.38 1g31G1 PHE 98 HZ -0.26 0.06 -0.05 -0.04 7.32 7.04 1g31G1 VAL 99 H 0.06 0.61 0.34 -0.55 8.24 8.70 1g31G1 VAL 99 HA 0.06 0.19 0.98 -0.75 4.13 4.60 1g31G1 VAL 99 HB 0.05 0.04 -0.09 -0.04 2.12 2.07 1g31G1 VAL 99 HG13 0.03 -0.02 -0.35 -0.04 0.97 0.58 1g31G1 VAL 99 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.61 1g31G1 THR 100 H 0.06 0.65 0.39 -0.55 8.28 8.83 1g31G1 THR 100 HA 0.10 0.31 1.19 -0.75 4.39 5.23 1g31G1 THR 100 HB 0.03 -0.03 -0.16 -0.04 4.32 4.12 1g31G1 THR 100 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1g31G1 CYS 101 H 0.19 0.49 0.39 -0.55 8.50 9.01 1g31G1 CYS 101 HA 0.19 0.10 0.47 -0.75 4.58 4.59 1g31G1 CYS 101 HB2 0.09 0.15 0.18 -0.04 2.97 3.35 1g31G1 CYS 101 HB3 0.09 0.05 -0.22 -0.04 2.97 2.85 1g31G1 HIS 102 H 0.14 0.21 0.18 -0.55 8.41 8.40 1g31G1 HIS 102 HA -0.35 0.12 0.63 -0.75 4.63 4.27 1g31G1 HIS 102 HB2 -0.25 0.03 0.12 -0.04 3.26 3.12 1g31G1 HIS 102 HB3 -0.17 0.01 0.10 -0.04 3.20 3.10 1g31G1 HIS 102 HD2 -0.54 -0.02 -0.01 -0.04 6.97 6.35 1g31G1 HIS 102 HE1 -0.55 0.07 0.04 -0.04 7.75 7.27 1g31G1 TYR 103 H -0.57 0.59 0.33 -0.55 8.29 8.09 1g31G1 TYR 103 HA -0.18 0.07 0.17 -0.75 4.56 3.87 1g31G1 TYR 103 HB2 -0.89 0.01 0.06 -0.04 3.06 2.20 1g31G1 TYR 103 HB3 -0.44 0.09 0.09 -0.04 2.98 2.67 1g31G1 TYR 103 HD2 -1.03 0.16 0.05 -0.04 7.15 6.28 1g31G1 TYR 103 HE2 -0.20 -0.01 0.02 -0.04 6.85 6.62 1g31G1 LYS 104 H -0.30 0.03 -0.22 -0.55 8.42 7.38 1g31G1 LYS 104 HA -0.32 0.16 0.40 -0.75 4.32 3.81 1g31G1 LYS 104 HB2 -0.19 -0.05 0.02 -0.04 1.87 1.61 1g31G1 LYS 104 HB3 -0.20 0.04 0.09 -0.04 1.79 1.67 1g31G1 LYS 104 HG2 -0.47 0.07 0.03 -0.04 1.46 1.05 1g31G1 LYS 104 HG3 -1.18 -0.07 0.04 -0.04 1.46 0.22 1g31G1 LYS 104 HD2 -0.29 -0.03 0.02 -0.04 1.69 1.34 1g31G1 LYS 104 HD3 -0.19 0.02 0.02 -0.04 1.68 1.49 1g31G1 LYS 104 HE2 -0.07 0.03 0.02 -0.04 2.99 2.92 1g31G1 LYS 104 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1g31G1 ALA 105 H -0.02 0.46 -0.48 -0.55 8.40 7.81 1g31G1 ALA 105 HA -0.01 0.10 0.64 -0.75 4.34 4.32 1g31G1 ALA 105 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 1g31G1 ILE 106 H 0.09 0.45 -0.26 -0.55 8.25 7.98 1g31G1 ILE 106 HA 0.10 0.13 0.73 -0.75 4.18 4.38 1g31G1 ILE 106 HB 0.51 0.11 0.12 -0.04 1.89 2.59 1g31G1 ILE 106 HG12 0.13 -0.00 -0.17 -0.04 1.49 1.41 1g31G1 ILE 106 HG13 0.13 -0.01 -0.13 -0.04 1.21 1.16 1g31G1 ILE 106 HG23 0.12 -0.04 -0.16 -0.04 0.93 0.82 1g31G1 ILE 106 HD13 0.25 -0.03 -0.15 -0.04 0.88 0.92 1g31G1 PRO 107 HA 0.05 0.17 0.71 -0.51 4.44 4.86 1g31G1 PRO 107 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 1g31G1 PRO 107 HB3 0.02 0.04 0.03 -0.04 2.02 2.06 1g31G1 PRO 107 HG2 -0.01 -0.04 0.13 -0.04 2.03 2.07 1g31G1 PRO 107 HG3 0.02 0.03 0.13 -0.04 2.03 2.17 1g31G1 PRO 107 HD2 0.04 0.04 0.34 -0.04 3.68 4.06 1g31G1 PRO 107 HD3 0.05 0.43 0.43 -0.04 3.65 4.52 1g31G1 CYS 108 H -0.03 0.22 0.13 -0.55 8.50 8.26 1g31G1 CYS 108 HA -0.12 0.19 0.74 -0.75 4.58 4.63 1g31G1 CYS 108 HB2 -0.26 -0.02 0.08 -0.04 2.97 2.73 1g31G1 CYS 108 HB3 -0.13 0.08 -0.23 -0.04 2.97 2.65 1g31G1 LEU 109 H -0.21 0.27 0.23 -0.55 8.37 8.12 1g31G1 LEU 109 HA -0.11 0.31 0.88 -0.75 4.35 4.67 1g31G1 LEU 109 HB2 -0.12 -0.05 0.10 -0.04 1.64 1.53 1g31G1 LEU 109 HB3 -0.07 -0.01 0.02 -0.04 1.64 1.54 1g31G1 LEU 109 HG -0.19 -0.00 -0.36 -0.04 1.64 1.05 1g31G1 LEU 109 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 1g31G1 LEU 109 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.74 1g31G1 TYR 110 H 0.10 0.76 0.18 -0.55 8.29 8.77 1g31G1 TYR 110 HA -0.01 0.11 0.77 -0.75 4.56 4.67 1g31G1 TYR 110 HB2 -0.01 0.02 0.16 -0.04 3.06 3.19 1g31G1 TYR 110 HB3 -0.01 0.00 0.18 -0.04 2.98 3.11 1g31G1 TYR 110 HD2 -0.01 0.04 -0.17 -0.04 7.15 6.97 1g31G1 TYR 110 HE2 -0.00 -0.01 -0.18 -0.04 6.85 6.62 1g31G1 LYS 111 H -0.03 0.43 -0.61 -0.55 8.42 7.66 1g31G1 LYS 111 HA 0.02 0.17 0.48 -0.75 4.32 4.24 1g31G1 LYS 111 HB2 -0.01 -0.04 -0.18 -0.04 1.87 1.61 1g31G1 LYS 111 HB3 -0.04 0.05 -0.04 -0.04 1.79 1.72 1g31G1 LYS 111 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1g31G1 LYS 111 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1g31G1 LYS 111 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1g31G1 LYS 111 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 1g31G1 LYS 111 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1g31G1 LYS 111 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88