============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 7 0.900 -34.084 -91.815 9.536 -99.200 -91.000 HIS 9 0.900 -38.491 -89.954 16.428 -99.200 -91.000 TYR 38 0.840 -28.010 -93.838 -11.868 -99.200 -91.000 HIS 60 0.900 -21.620-107.896 11.393 -99.200 -91.000 PHE 75 1.000 -43.853-101.379 7.275 -99.200 -91.000 HIS 102 0.900 -41.276 -93.150 13.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i20S1 MET 1 HA 0.01 -0.08 0.23 -0.75 4.52 3.93 3i20S1 MET 1 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 3i20S1 MET 1 HB3 0.01 -0.03 -0.07 -0.04 2.03 1.90 3i20S1 MET 1 HG2 0.01 0.03 0.08 -0.04 2.63 2.70 3i20S1 MET 1 HG3 0.01 -0.04 0.08 -0.04 2.56 2.57 3i20S1 MET 1 HE3 0.01 -0.03 0.08 -0.04 2.10 2.12 3i20S1 GLU 2 H 0.01 0.01 0.11 -0.55 8.60 8.19 3i20S1 GLU 2 HA 0.02 0.17 0.80 -0.75 4.29 4.53 3i20S1 GLU 2 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 3i20S1 GLU 2 HB3 0.03 -0.01 -0.11 -0.04 1.99 1.85 3i20S1 GLU 2 HG2 0.02 0.02 -0.09 -0.04 2.34 2.24 3i20S1 GLU 2 HG3 0.02 0.00 -0.06 -0.04 2.34 2.25 3i20S1 THR 3 H 0.02 -0.04 0.08 -0.55 8.28 7.78 3i20S1 THR 3 HA 0.02 -0.08 0.41 -0.75 4.39 3.98 3i20S1 THR 3 HB 0.02 -0.00 -0.05 -0.04 4.32 4.24 3i20S1 THR 3 HG23 0.01 0.08 -0.40 -0.04 1.22 0.88 3i20S1 ILE 4 H 0.01 0.10 0.15 -0.55 8.25 7.96 3i20S1 ILE 4 HA 0.01 0.25 1.22 -0.75 4.18 4.90 3i20S1 ILE 4 HB 0.00 0.19 0.09 -0.04 1.89 2.13 3i20S1 ILE 4 HG12 0.00 -0.04 -0.27 -0.04 1.49 1.14 3i20S1 ILE 4 HG13 -0.02 0.02 -0.32 -0.04 1.21 0.85 3i20S1 ILE 4 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3i20S1 ILE 4 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.74 3i20S1 ALA 5 H -0.02 0.68 0.43 -0.55 8.40 8.95 3i20S1 ALA 5 HA -0.02 0.16 0.74 -0.75 4.34 4.47 3i20S1 ALA 5 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 3i20S1 LYS 6 H -0.02 0.28 0.18 -0.55 8.42 8.31 3i20S1 LYS 6 HA -0.03 0.07 0.72 -0.75 4.32 4.32 3i20S1 LYS 6 HB2 -0.08 0.06 -0.01 -0.04 1.87 1.81 3i20S1 LYS 6 HB3 -0.11 0.01 0.07 -0.04 1.79 1.72 3i20S1 LYS 6 HG2 -0.04 -0.08 -0.27 -0.04 1.46 1.03 3i20S1 LYS 6 HG3 -0.05 -0.00 -0.02 -0.04 1.46 1.35 3i20S1 LYS 6 HD2 -0.09 -0.00 -0.12 -0.04 1.69 1.43 3i20S1 LYS 6 HD3 -0.07 -0.00 -0.14 -0.04 1.68 1.43 3i20S1 LYS 6 HE2 -0.03 0.01 -0.09 -0.04 2.99 2.84 3i20S1 LYS 6 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.83 3i20S1 HIS 7 H 0.06 0.35 0.23 -0.55 8.41 8.51 3i20S1 HIS 7 HA -0.02 0.15 0.88 -0.75 4.63 4.89 3i20S1 HIS 7 HB2 -0.01 0.05 0.01 -0.04 3.26 3.27 3i20S1 HIS 7 HB3 -0.01 -0.11 0.19 -0.04 3.20 3.22 3i20S1 HIS 7 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 3i20S1 HIS 7 HE1 0.06 0.16 -0.23 -0.04 7.75 7.70 3i20S1 ARG 8 H 0.17 0.22 0.17 -0.55 8.46 8.46 3i20S1 ARG 8 HA 0.05 0.07 0.83 -0.75 4.34 4.54 3i20S1 ARG 8 HB2 -0.02 0.04 0.07 -0.04 1.90 1.96 3i20S1 ARG 8 HB3 -0.56 0.00 0.07 -0.04 1.80 1.27 3i20S1 ARG 8 HG2 -0.38 -0.01 -0.13 -0.04 1.67 1.10 3i20S1 ARG 8 HG3 -0.11 0.04 -0.11 -0.04 1.67 1.46 3i20S1 ARG 8 HD2 -0.16 0.02 -0.05 -0.04 3.22 2.98 3i20S1 ARG 8 HD3 -0.14 0.02 -0.01 -0.04 3.22 3.05 3i20S1 HIS 9 H 0.39 0.11 0.15 -0.55 8.41 8.52 3i20S1 HIS 9 HA 0.11 0.02 0.30 -0.75 4.63 4.31 3i20S1 HIS 9 HB2 0.13 0.18 0.13 -0.04 3.26 3.65 3i20S1 HIS 9 HB3 0.09 -0.00 0.18 -0.04 3.20 3.42 3i20S1 HIS 9 HD2 0.06 0.03 -0.22 -0.04 6.97 6.80 3i20S1 HIS 9 HE1 0.09 0.01 -0.00 -0.04 7.75 7.80 3i20S1 ALA 10 H -0.04 0.43 -0.08 -0.55 8.40 8.16 3i20S1 ALA 10 HA -0.14 0.08 0.48 -0.75 4.34 4.00 3i20S1 ALA 10 HB3 -0.53 -0.03 0.00 -0.04 1.41 0.81 3i20S1 ARG 11 H 0.00 0.13 0.10 -0.55 8.46 8.15 3i20S1 ARG 11 HA -0.00 0.33 0.80 -0.75 4.34 4.72 3i20S1 ARG 11 HB2 0.03 -0.05 0.19 -0.04 1.90 2.03 3i20S1 ARG 11 HB3 0.01 -0.02 0.22 -0.04 1.80 1.97 3i20S1 ARG 11 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.64 3i20S1 ARG 11 HG3 0.04 0.13 -0.11 -0.04 1.67 1.69 3i20S1 ARG 11 HD2 0.06 -0.02 0.05 -0.04 3.22 3.27 3i20S1 ARG 11 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3i20S1 SER 12 H -0.06 0.07 -0.52 -0.55 8.46 7.40 3i20S1 SER 12 HA -0.02 0.22 0.10 -0.75 4.49 4.03 3i20S1 SER 12 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 3i20S1 SER 12 HB3 -0.05 -0.01 -0.07 -0.04 3.93 3.76 3i20S1 SER 13 H -0.03 -0.05 0.03 -0.55 8.46 7.87 3i20S1 SER 13 HA -0.03 0.26 0.10 -0.75 4.49 4.07 3i20S1 SER 13 HB2 -0.02 0.05 -0.00 -0.04 3.95 3.93 3i20S1 SER 13 HB3 -0.02 0.14 0.03 -0.04 3.93 4.05 3i20S1 ALA 14 H -0.03 -0.19 -0.12 -0.55 8.40 7.52 3i20S1 ALA 14 HA -0.04 0.06 0.29 -0.75 4.34 3.90 3i20S1 ALA 14 HB3 -0.03 0.10 0.10 -0.04 1.41 1.54 3i20S1 GLN 15 H -0.01 0.25 -0.10 -0.55 8.47 8.06 3i20S1 GLN 15 HA -0.00 0.19 0.42 -0.75 4.36 4.20 3i20S1 GLN 15 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 3i20S1 GLN 15 HB3 -0.01 -0.12 0.07 -0.04 2.02 1.92 3i20S1 GLN 15 HG2 -0.00 0.01 -0.26 -0.04 2.40 2.10 3i20S1 GLN 15 HG3 -0.00 0.07 0.02 -0.04 2.39 2.44 3i20S1 GLN 15 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 3i20S1 GLN 15 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 3i20S1 LYS 16 H -0.01 -0.11 -0.19 -0.55 8.42 7.56 3i20S1 LYS 16 HA -0.00 0.20 0.39 -0.75 4.32 4.15 3i20S1 LYS 16 HB2 -0.01 -0.22 0.07 -0.04 1.87 1.66 3i20S1 LYS 16 HB3 -0.01 0.02 0.02 -0.04 1.79 1.79 3i20S1 LYS 16 HG2 -0.01 0.11 0.02 -0.04 1.46 1.54 3i20S1 LYS 16 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 3i20S1 LYS 16 HD2 -0.01 -0.17 0.07 -0.04 1.69 1.54 3i20S1 LYS 16 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 3i20S1 LYS 16 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 3i20S1 LYS 16 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3i20S1 VAL 17 H -0.02 -0.27 -0.34 -0.55 8.24 7.06 3i20S1 VAL 17 HA -0.02 -0.04 0.29 -0.75 4.13 3.61 3i20S1 VAL 17 HB -0.03 0.14 0.17 -0.04 2.12 2.37 3i20S1 VAL 17 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3i20S1 VAL 17 HG23 -0.05 -0.05 -0.12 -0.04 0.95 0.69 3i20S1 ARG 18 H -0.01 0.52 0.07 -0.55 8.46 8.49 3i20S1 ARG 18 HA 0.01 -0.15 0.46 -0.75 4.34 3.91 3i20S1 ARG 18 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 3i20S1 ARG 18 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 3i20S1 ARG 18 HG2 0.02 -0.04 0.10 -0.04 1.67 1.71 3i20S1 ARG 18 HG3 -0.00 0.23 0.10 -0.04 1.67 1.96 3i20S1 ARG 18 HD2 0.00 -0.11 -0.31 -0.04 3.22 2.76 3i20S1 ARG 18 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 3i20S1 LEU 19 H 0.01 -0.30 0.20 -0.55 8.37 7.73 3i20S1 LEU 19 HA 0.01 0.09 0.50 -0.75 4.35 4.19 3i20S1 LEU 19 HB2 0.00 0.34 -0.95 -0.04 1.64 0.99 3i20S1 LEU 19 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.47 3i20S1 LEU 19 HG 0.00 -0.07 -0.03 -0.04 1.64 1.50 3i20S1 LEU 19 HD13 0.00 0.02 0.12 -0.04 0.93 1.04 3i20S1 LEU 19 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 3i20S1 VAL 20 H 0.00 0.67 0.27 -0.55 8.24 8.63 3i20S1 VAL 20 HA 0.01 0.20 0.75 -0.75 4.13 4.33 3i20S1 VAL 20 HB 0.00 0.04 0.14 -0.04 2.12 2.26 3i20S1 VAL 20 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 3i20S1 VAL 20 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 3i20S1 ALA 21 H 0.01 0.43 0.29 -0.55 8.40 8.58 3i20S1 ALA 21 HA 0.01 0.11 0.24 -0.75 4.34 3.95 3i20S1 ALA 21 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3i20S1 ASP 22 H 0.01 -0.05 -0.67 -0.55 8.40 7.15 3i20S1 ASP 22 HA 0.02 0.14 0.62 -0.75 4.63 4.66 3i20S1 ASP 22 HB2 0.01 0.11 -0.07 -0.04 2.71 2.72 3i20S1 ASP 22 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 3i20S1 LEU 23 H 0.01 0.54 -0.33 -0.55 8.37 8.05 3i20S1 LEU 23 HA 0.01 0.17 0.69 -0.75 4.35 4.46 3i20S1 LEU 23 HB2 0.02 0.15 0.08 -0.04 1.64 1.85 3i20S1 LEU 23 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 3i20S1 LEU 23 HG 0.01 0.08 0.00 -0.04 1.64 1.69 3i20S1 LEU 23 HD13 0.02 -0.04 0.05 -0.04 0.93 0.92 3i20S1 LEU 23 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3i20S1 ILE 24 H 0.02 -0.01 -0.31 -0.55 8.25 7.39 3i20S1 ILE 24 HA 0.02 0.14 0.53 -0.75 4.18 4.11 3i20S1 ILE 24 HB 0.02 0.04 0.05 -0.04 1.89 1.96 3i20S1 ILE 24 HG12 0.02 0.06 -0.14 -0.04 1.49 1.39 3i20S1 ILE 24 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.03 3i20S1 ILE 24 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3i20S1 ILE 24 HD13 0.02 0.04 -0.13 -0.04 0.88 0.77 3i20S1 ARG 25 H 0.02 0.10 0.00 -0.55 8.46 8.03 3i20S1 ARG 25 HA 0.03 -0.06 0.25 -0.75 4.34 3.81 3i20S1 ARG 25 HB2 0.03 0.02 0.19 -0.04 1.90 2.10 3i20S1 ARG 25 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 3i20S1 ARG 25 HG2 0.03 0.08 -0.09 -0.04 1.67 1.65 3i20S1 ARG 25 HG3 0.05 -0.09 0.07 -0.04 1.67 1.66 3i20S1 ARG 25 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 3i20S1 ARG 25 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 3i20S1 GLY 26 H 0.03 0.43 0.24 -0.55 8.43 8.58 3i20S1 GLY 26 HA2 0.02 0.04 0.33 -0.51 4.01 3.90 3i20S1 GLY 26 HA3 0.02 -0.01 0.16 -0.51 4.01 3.67 3i20S1 LYS 27 H 0.02 0.51 -0.16 -0.55 8.42 8.23 3i20S1 LYS 27 HA 0.01 0.12 0.66 -0.75 4.32 4.35 3i20S1 LYS 27 HB2 0.01 -0.04 0.04 -0.04 1.87 1.85 3i20S1 LYS 27 HB3 0.01 -0.15 0.09 -0.04 1.79 1.70 3i20S1 LYS 27 HG2 0.01 0.24 -0.23 -0.04 1.46 1.44 3i20S1 LYS 27 HG3 0.01 0.10 0.00 -0.04 1.46 1.53 3i20S1 LYS 27 HD2 0.01 -0.12 0.01 -0.04 1.69 1.54 3i20S1 LYS 27 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3i20S1 LYS 27 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 3i20S1 LYS 27 HE3 0.01 0.08 -0.09 -0.04 2.99 2.94 3i20S1 LYS 28 H 0.01 0.13 0.17 -0.55 8.42 8.18 3i20S1 LYS 28 HA 0.01 0.15 0.63 -0.75 4.32 4.36 3i20S1 LYS 28 HB2 0.01 -0.19 0.24 -0.04 1.87 1.88 3i20S1 LYS 28 HB3 0.01 0.09 0.13 -0.04 1.79 1.97 3i20S1 LYS 28 HG2 0.01 0.09 0.07 -0.04 1.46 1.58 3i20S1 LYS 28 HG3 0.01 -0.00 0.13 -0.04 1.46 1.56 3i20S1 LYS 28 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 3i20S1 LYS 28 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 3i20S1 LYS 28 HE2 0.01 0.00 0.06 -0.04 2.99 3.01 3i20S1 LYS 28 HE3 0.01 -0.03 0.10 -0.04 2.99 3.03 3i20S1 VAL 29 H 0.01 0.71 0.63 -0.55 8.24 9.04 3i20S1 VAL 29 HA 0.01 -0.07 0.26 -0.75 4.13 3.58 3i20S1 VAL 29 HB 0.01 0.38 0.20 -0.04 2.12 2.67 3i20S1 VAL 29 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.72 3i20S1 VAL 29 HG23 0.01 -0.04 -0.22 -0.04 0.95 0.66 3i20S1 SER 30 H 0.01 0.18 -0.25 -0.55 8.46 7.86 3i20S1 SER 30 HA 0.02 0.03 0.36 -0.75 4.49 4.15 3i20S1 SER 30 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3i20S1 SER 30 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 3i20S1 GLN 31 H 0.01 0.21 0.02 -0.55 8.47 8.17 3i20S1 GLN 31 HA 0.01 0.01 0.38 -0.75 4.36 4.01 3i20S1 GLN 31 HB2 0.01 -0.02 0.18 -0.04 2.15 2.28 3i20S1 GLN 31 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3i20S1 GLN 31 HG2 0.00 -0.06 0.08 -0.04 2.40 2.38 3i20S1 GLN 31 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 3i20S1 GLN 31 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 3i20S1 GLN 31 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3i20S1 ALA 32 H 0.02 0.44 -0.31 -0.55 8.40 8.00 3i20S1 ALA 32 HA 0.02 0.03 0.30 -0.75 4.34 3.94 3i20S1 ALA 32 HB3 0.02 0.04 -0.03 -0.04 1.41 1.39 3i20S1 LEU 33 H 0.02 0.52 -0.20 -0.55 8.37 8.17 3i20S1 LEU 33 HA 0.03 -0.06 0.30 -0.75 4.35 3.86 3i20S1 LEU 33 HB2 0.03 0.32 0.19 -0.04 1.64 2.13 3i20S1 LEU 33 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.55 3i20S1 LEU 33 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 3i20S1 LEU 33 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 3i20S1 LEU 33 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 3i20S1 ASP 34 H 0.05 0.33 -0.16 -0.55 8.40 8.07 3i20S1 ASP 34 HA 0.17 -0.01 0.36 -0.75 4.63 4.39 3i20S1 ASP 34 HB2 0.03 0.16 0.26 -0.04 2.71 3.12 3i20S1 ASP 34 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 3i20S1 ILE 35 H 0.04 0.49 0.04 -0.55 8.25 8.28 3i20S1 ILE 35 HA 0.06 -0.02 0.38 -0.75 4.18 3.84 3i20S1 ILE 35 HB 0.03 0.11 0.16 -0.04 1.89 2.16 3i20S1 ILE 35 HG12 0.01 -0.08 0.06 -0.04 1.49 1.44 3i20S1 ILE 35 HG13 0.02 0.13 -0.01 -0.04 1.21 1.31 3i20S1 ILE 35 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 3i20S1 ILE 35 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 3i20S1 LEU 36 H 0.05 0.73 -0.05 -0.55 8.37 8.55 3i20S1 LEU 36 HA 0.03 -0.12 0.42 -0.75 4.35 3.93 3i20S1 LEU 36 HB2 0.03 0.22 0.04 -0.04 1.64 1.89 3i20S1 LEU 36 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 3i20S1 LEU 36 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 3i20S1 LEU 36 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3i20S1 LEU 36 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.66 3i20S1 THR 37 H 0.11 0.59 -0.36 -0.55 8.28 8.07 3i20S1 THR 37 HA -0.05 -0.04 0.28 -0.75 4.39 3.83 3i20S1 THR 37 HB 0.18 0.14 0.17 -0.04 4.32 4.77 3i20S1 THR 37 HG23 -0.48 -0.05 -0.07 -0.04 1.22 0.58 3i20S1 TYR 38 H 0.24 0.58 -0.12 -0.55 8.29 8.43 3i20S1 TYR 38 HA 0.00 0.13 0.81 -0.75 4.56 4.75 3i20S1 TYR 38 HB2 0.00 0.05 0.08 -0.04 3.06 3.15 3i20S1 TYR 38 HB3 0.00 -0.08 0.19 -0.04 2.98 3.05 3i20S1 TYR 38 HD2 0.00 0.18 0.00 -0.04 7.15 7.29 3i20S1 TYR 38 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 3i20S1 THR 39 H 0.04 0.38 -0.48 -0.55 8.28 7.67 3i20S1 THR 39 HA 0.05 0.09 0.97 -0.75 4.39 4.75 3i20S1 THR 39 HB 0.03 0.10 0.11 -0.04 4.32 4.53 3i20S1 THR 39 HG23 0.02 -0.07 -0.15 -0.04 1.22 0.98 3i20S1 ASN 40 H 0.02 0.22 0.06 -0.55 8.53 8.28 3i20S1 ASN 40 HA -0.00 0.13 0.47 -0.75 4.76 4.61 3i20S1 ASN 40 HB2 0.01 -0.01 0.23 -0.04 2.88 3.07 3i20S1 ASN 40 HB3 0.00 -0.02 0.07 -0.04 2.79 2.81 3i20S1 ASN 40 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 3i20S1 ASN 40 HD22 0.02 -0.03 0.05 -0.04 7.74 7.73 3i20S1 LYS 41 H 0.00 0.62 0.25 -0.55 8.42 8.73 3i20S1 LYS 41 HA 0.00 0.12 0.30 -0.75 4.32 3.99 3i20S1 LYS 41 HB2 0.00 -0.16 -0.01 -0.04 1.87 1.65 3i20S1 LYS 41 HB3 0.00 -0.11 0.15 -0.04 1.79 1.79 3i20S1 LYS 41 HG2 0.01 0.08 -0.67 -0.04 1.46 0.84 3i20S1 LYS 41 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 3i20S1 LYS 41 HD2 0.00 -0.07 0.17 -0.04 1.69 1.76 3i20S1 LYS 41 HD3 0.01 0.10 0.09 -0.04 1.68 1.84 3i20S1 LYS 41 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 3i20S1 LYS 41 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3i20S1 LYS 42 H -0.00 0.21 0.13 -0.55 8.42 8.20 3i20S1 LYS 42 HA -0.00 0.15 0.51 -0.75 4.32 4.22 3i20S1 LYS 42 HB2 -0.00 0.09 0.12 -0.04 1.87 2.03 3i20S1 LYS 42 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.86 3i20S1 LYS 42 HG2 0.00 0.09 0.01 -0.04 1.46 1.52 3i20S1 LYS 42 HG3 -0.00 -0.06 -0.16 -0.04 1.46 1.19 3i20S1 LYS 42 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 3i20S1 LYS 42 HD3 0.00 -0.09 0.06 -0.04 1.68 1.61 3i20S1 LYS 42 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 3i20S1 LYS 42 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 3i20S1 ALA 43 H -0.00 0.09 -0.12 -0.55 8.40 7.82 3i20S1 ALA 43 HA -0.01 0.02 0.27 -0.75 4.34 3.87 3i20S1 ALA 43 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 3i20S1 ALA 44 H 0.00 0.11 -0.41 -0.55 8.40 7.55 3i20S1 ALA 44 HA 0.00 -0.07 0.16 -0.75 4.34 3.68 3i20S1 ALA 44 HB3 0.01 0.10 0.15 -0.04 1.41 1.63 3i20S1 VAL 45 H -0.00 0.29 -0.07 -0.55 8.24 7.92 3i20S1 VAL 45 HA -0.00 0.07 0.44 -0.75 4.13 3.88 3i20S1 VAL 45 HB -0.01 0.03 0.12 -0.04 2.12 2.23 3i20S1 VAL 45 HG13 -0.00 0.15 0.17 -0.04 0.97 1.24 3i20S1 VAL 45 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 3i20S1 LEU 46 H 0.01 0.51 -0.19 -0.55 8.37 8.14 3i20S1 LEU 46 HA 0.06 0.02 0.35 -0.75 4.35 4.03 3i20S1 LEU 46 HB2 -0.00 0.26 0.24 -0.04 1.64 2.10 3i20S1 LEU 46 HB3 -0.00 -0.11 -0.06 -0.04 1.64 1.43 3i20S1 LEU 46 HG 0.01 0.13 -0.03 -0.04 1.64 1.71 3i20S1 LEU 46 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.66 3i20S1 LEU 46 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 3i20S1 VAL 47 H 0.01 0.50 -0.09 -0.55 8.24 8.10 3i20S1 VAL 47 HA 0.01 -0.00 0.30 -0.75 4.13 3.69 3i20S1 VAL 47 HB -0.01 -0.07 -0.03 -0.04 2.12 1.98 3i20S1 VAL 47 HG13 0.00 0.05 -0.11 -0.04 0.97 0.87 3i20S1 VAL 47 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.78 3i20S1 LYS 48 H 0.01 0.84 -0.02 -0.55 8.42 8.70 3i20S1 LYS 48 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 3i20S1 LYS 48 HB2 0.00 0.27 0.12 -0.04 1.87 2.22 3i20S1 LYS 48 HB3 0.00 0.00 0.08 -0.04 1.79 1.84 3i20S1 LYS 48 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 3i20S1 LYS 48 HG3 -0.00 0.07 -0.13 -0.04 1.46 1.37 3i20S1 LYS 48 HD2 0.00 0.00 -0.33 -0.04 1.69 1.32 3i20S1 LYS 48 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 3i20S1 LYS 48 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 3i20S1 LYS 48 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.84 3i20S1 LYS 49 H 0.01 0.61 -0.15 -0.55 8.42 8.35 3i20S1 LYS 49 HA 0.00 -0.02 0.37 -0.75 4.32 3.92 3i20S1 LYS 49 HB2 0.03 0.26 0.18 -0.04 1.87 2.30 3i20S1 LYS 49 HB3 0.02 -0.05 -0.08 -0.04 1.79 1.64 3i20S1 LYS 49 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 3i20S1 LYS 49 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 3i20S1 LYS 49 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3i20S1 LYS 49 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3i20S1 LYS 49 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3i20S1 LYS 49 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3i20S1 VAL 50 H 0.03 0.29 -0.37 -0.55 8.24 7.64 3i20S1 VAL 50 HA 0.02 0.02 0.51 -0.75 4.13 3.92 3i20S1 VAL 50 HB 0.02 0.06 0.18 -0.04 2.12 2.33 3i20S1 VAL 50 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 3i20S1 VAL 50 HG23 0.09 0.02 -0.04 -0.04 0.95 0.97 3i20S1 LEU 51 H 0.01 0.80 0.14 -0.55 8.37 8.77 3i20S1 LEU 51 HA 0.00 -0.07 0.34 -0.75 4.35 3.86 3i20S1 LEU 51 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 3i20S1 LEU 51 HB3 0.01 0.16 0.15 -0.04 1.64 1.91 3i20S1 LEU 51 HG 0.01 0.03 -0.24 -0.04 1.64 1.39 3i20S1 LEU 51 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.85 3i20S1 LEU 51 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 3i20S1 GLU 52 H 0.00 0.66 -0.35 -0.55 8.60 8.37 3i20S1 GLU 52 HA 0.00 -0.04 0.21 -0.75 4.29 3.72 3i20S1 GLU 52 HB2 -0.00 0.12 0.02 -0.04 2.09 2.19 3i20S1 GLU 52 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.87 3i20S1 GLU 52 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 3i20S1 GLU 52 HG3 0.01 0.15 -0.06 -0.04 2.34 2.39 3i20S1 SER 53 H -0.00 0.49 -0.26 -0.55 8.46 8.15 3i20S1 SER 53 HA -0.01 0.00 0.51 -0.75 4.49 4.23 3i20S1 SER 53 HB2 -0.02 0.07 0.18 -0.04 3.95 4.14 3i20S1 SER 53 HB3 -0.01 0.13 0.21 -0.04 3.93 4.22 3i20S1 ALA 54 H -0.00 0.47 -0.12 -0.55 8.40 8.20 3i20S1 ALA 54 HA 0.00 0.03 0.25 -0.75 4.34 3.87 3i20S1 ALA 54 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 3i20S1 ILE 55 H 0.01 0.42 -0.01 -0.55 8.25 8.12 3i20S1 ILE 55 HA 0.01 0.02 0.28 -0.75 4.18 3.73 3i20S1 ILE 55 HB 0.01 0.11 -0.07 -0.04 1.89 1.90 3i20S1 ILE 55 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 3i20S1 ILE 55 HG13 0.01 0.35 0.06 -0.04 1.21 1.58 3i20S1 ILE 55 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3i20S1 ILE 55 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 3i20S1 ALA 56 H 0.01 0.36 -0.73 -0.55 8.40 7.49 3i20S1 ALA 56 HA 0.02 -0.03 0.54 -0.75 4.34 4.11 3i20S1 ALA 56 HB3 -0.01 0.07 0.18 -0.04 1.41 1.60 3i20S1 ASN 57 H 0.00 0.75 0.23 -0.55 8.53 8.98 3i20S1 ASN 57 HA 0.04 -0.09 0.46 -0.75 4.76 4.42 3i20S1 ASN 57 HB2 0.01 0.12 0.23 -0.04 2.88 3.20 3i20S1 ASN 57 HB3 0.02 -0.09 -0.08 -0.04 2.79 2.60 3i20S1 ASN 57 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.91 3i20S1 ASN 57 HD22 -0.00 0.08 -0.07 -0.04 7.74 7.71 3i20S1 ALA 58 H 0.02 0.93 -0.24 -0.55 8.40 8.57 3i20S1 ALA 58 HA 0.02 -0.06 0.28 -0.75 4.34 3.83 3i20S1 ALA 58 HB3 0.02 0.02 -0.09 -0.04 1.41 1.31 3i20S1 GLU 59 H 0.04 0.57 -0.19 -0.55 8.60 8.47 3i20S1 GLU 59 HA 0.02 -0.08 0.35 -0.75 4.29 3.83 3i20S1 GLU 59 HB2 0.03 -0.18 0.13 -0.04 2.09 2.03 3i20S1 GLU 59 HB3 0.04 0.16 0.26 -0.04 1.99 2.42 3i20S1 GLU 59 HG2 0.05 0.10 -0.49 -0.04 2.34 1.97 3i20S1 GLU 59 HG3 0.02 -0.11 0.06 -0.04 2.34 2.27 3i20S1 HIS 60 H 0.13 0.55 -0.03 -0.55 8.41 8.51 3i20S1 HIS 60 HA -0.00 0.06 0.49 -0.75 4.63 4.43 3i20S1 HIS 60 HB2 -0.00 -0.05 0.05 -0.04 3.26 3.22 3i20S1 HIS 60 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 3i20S1 HIS 60 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 3i20S1 HIS 60 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 3i20S1 ASN 61 H 0.10 0.54 0.06 -0.55 8.53 8.69 3i20S1 ASN 61 HA 0.02 0.10 0.60 -0.75 4.76 4.73 3i20S1 ASN 61 HB2 0.06 0.21 0.14 -0.04 2.88 3.25 3i20S1 ASN 61 HB3 0.04 -0.09 0.05 -0.04 2.79 2.74 3i20S1 ASN 61 HD21 0.06 -0.04 0.01 -0.04 7.03 7.02 3i20S1 ASN 61 HD22 0.05 -0.02 0.03 -0.04 7.74 7.76 3i20S1 ASP 62 H 0.02 0.37 -0.20 -0.55 8.40 8.03 3i20S1 ASP 62 HA -0.00 0.14 0.71 -0.75 4.63 4.72 3i20S1 ASP 62 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 3i20S1 ASP 62 HB3 0.01 -0.26 0.19 -0.04 2.70 2.60 3i20S1 GLY 63 H 0.00 0.04 0.11 -0.55 8.43 8.04 3i20S1 GLY 63 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 3i20S1 GLY 63 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 3i20S1 ALA 64 H 0.01 0.02 -0.27 -0.55 8.40 7.61 3i20S1 ALA 64 HA 0.01 -0.05 -0.00 -0.75 4.34 3.54 3i20S1 ALA 64 HB3 0.00 0.14 0.33 -0.04 1.41 1.84 3i20S1 ASP 65 H 0.01 0.12 0.15 -0.55 8.40 8.13 3i20S1 ASP 65 HA 0.01 -0.04 0.37 -0.75 4.63 4.21 3i20S1 ASP 65 HB2 0.00 0.08 -0.13 -0.04 2.71 2.62 3i20S1 ASP 65 HB3 0.01 0.19 0.38 -0.04 2.70 3.23 3i20S1 ILE 66 H 0.01 0.12 0.03 -0.55 8.25 7.86 3i20S1 ILE 66 HA 0.01 0.12 0.00 -0.75 4.18 3.56 3i20S1 ILE 66 HB 0.01 0.01 0.02 -0.04 1.89 1.89 3i20S1 ILE 66 HG12 0.01 0.03 -0.37 -0.04 1.49 1.12 3i20S1 ILE 66 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 3i20S1 ILE 66 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 3i20S1 ILE 66 HD13 0.01 -0.08 -0.03 -0.04 0.88 0.75 3i20S1 ASP 67 H 0.01 -0.07 -0.81 -0.55 8.40 6.99 3i20S1 ASP 67 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 3i20S1 ASP 67 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 3i20S1 ASP 67 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 3i20S1 ASP 68 H 0.01 0.19 -0.04 -0.55 8.40 8.01 3i20S1 ASP 68 HA 0.01 0.07 0.80 -0.75 4.63 4.75 3i20S1 ASP 68 HB2 0.01 0.03 0.21 -0.04 2.71 2.91 3i20S1 ASP 68 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 3i20S1 LEU 69 H 0.01 0.35 -0.02 -0.55 8.37 8.16 3i20S1 LEU 69 HA 0.01 0.32 0.85 -0.75 4.35 4.78 3i20S1 LEU 69 HB2 0.01 0.07 -0.41 -0.04 1.64 1.27 3i20S1 LEU 69 HB3 0.01 -0.16 0.05 -0.04 1.64 1.50 3i20S1 LEU 69 HG 0.01 -0.11 -0.18 -0.04 1.64 1.33 3i20S1 LEU 69 HD13 0.01 0.19 -0.16 -0.04 0.93 0.93 3i20S1 LEU 69 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.62 3i20S1 LYS 70 H 0.01 0.84 0.36 -0.55 8.42 9.08 3i20S1 LYS 70 HA 0.01 -0.16 1.22 -0.75 4.32 4.64 3i20S1 LYS 70 HB2 0.01 -0.05 -0.14 -0.04 1.87 1.65 3i20S1 LYS 70 HB3 0.01 0.23 -0.26 -0.04 1.79 1.72 3i20S1 LYS 70 HG2 0.01 0.07 -0.16 -0.04 1.46 1.34 3i20S1 LYS 70 HG3 0.01 -0.10 -0.19 -0.04 1.46 1.14 3i20S1 LYS 70 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 3i20S1 LYS 70 HD3 0.01 0.08 -0.18 -0.04 1.68 1.55 3i20S1 LYS 70 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 3i20S1 LYS 70 HE3 0.01 -0.07 -0.16 -0.04 2.99 2.73 3i20S1 VAL 71 H 0.02 0.45 0.12 -0.55 8.24 8.28 3i20S1 VAL 71 HA 0.02 0.15 0.72 -0.75 4.13 4.26 3i20S1 VAL 71 HB 0.02 -0.01 0.03 -0.04 2.12 2.11 3i20S1 VAL 71 HG13 0.02 -0.02 0.03 -0.04 0.97 0.96 3i20S1 VAL 71 HG23 0.03 -0.06 -0.17 -0.04 0.95 0.70 3i20S1 THR 72 H 0.03 0.34 0.28 -0.55 8.28 8.38 3i20S1 THR 72 HA 0.02 0.09 0.47 -0.75 4.39 4.22 3i20S1 THR 72 HB 0.02 0.05 0.05 -0.04 4.32 4.40 3i20S1 THR 72 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18 3i20S1 LYS 73 H 0.05 0.70 0.10 -0.55 8.42 8.71 3i20S1 LYS 73 HA 0.09 0.16 0.76 -0.75 4.32 4.58 3i20S1 LYS 73 HB2 0.08 -0.00 -0.28 -0.04 1.87 1.62 3i20S1 LYS 73 HB3 0.16 -0.08 -0.03 -0.04 1.79 1.80 3i20S1 LYS 73 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 3i20S1 LYS 73 HG3 0.23 -0.06 -0.14 -0.04 1.46 1.46 3i20S1 LYS 73 HD2 0.06 0.38 0.38 -0.04 1.69 2.46 3i20S1 LYS 73 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 3i20S1 LYS 73 HE2 0.13 -0.02 -0.08 -0.04 2.99 2.98 3i20S1 LYS 73 HE3 0.21 -0.19 0.10 -0.04 2.99 3.07 3i20S1 ILE 74 H 0.13 0.36 0.13 -0.55 8.25 8.33 3i20S1 ILE 74 HA 0.02 0.30 0.98 -0.75 4.18 4.71 3i20S1 ILE 74 HB 0.03 -0.02 0.01 -0.04 1.89 1.86 3i20S1 ILE 74 HG12 0.02 0.03 0.06 -0.04 1.49 1.55 3i20S1 ILE 74 HG13 0.03 -0.03 -0.29 -0.04 1.21 0.88 3i20S1 ILE 74 HG23 0.05 -0.00 0.10 -0.04 0.93 1.04 3i20S1 ILE 74 HD13 -0.03 0.10 0.06 -0.04 0.88 0.96 3i20S1 PHE 75 H -0.20 0.64 0.34 -0.55 8.34 8.57 3i20S1 PHE 75 HA 0.00 0.08 0.50 -0.75 4.62 4.45 3i20S1 PHE 75 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 3i20S1 PHE 75 HB3 0.00 0.13 -0.01 -0.04 3.06 3.15 3i20S1 PHE 75 HD2 0.01 -0.04 -0.32 -0.04 7.28 6.88 3i20S1 PHE 75 HE2 0.01 0.01 -0.16 -0.04 7.38 7.20 3i20S1 PHE 75 HZ 0.01 0.02 -0.12 -0.04 7.32 7.18 3i20S1 VAL 76 H 0.13 0.24 0.14 -0.55 8.24 8.20 3i20S1 VAL 76 HA -0.06 0.29 1.03 -0.75 4.13 4.64 3i20S1 VAL 76 HB -0.05 -0.01 0.12 -0.04 2.12 2.14 3i20S1 VAL 76 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 3i20S1 VAL 76 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 3i20S1 ASP 77 H 0.04 0.38 0.24 -0.55 8.40 8.52 3i20S1 ASP 77 HA 0.05 0.17 0.94 -0.75 4.63 5.03 3i20S1 ASP 77 HB2 0.13 0.01 0.04 -0.04 2.71 2.85 3i20S1 ASP 77 HB3 0.08 0.05 0.06 -0.04 2.70 2.85 3i20S1 GLU 78 H -0.02 0.13 0.20 -0.55 8.60 8.36 3i20S1 GLU 78 HA -0.12 0.03 0.51 -0.75 4.29 3.96 3i20S1 GLU 78 HB2 -0.06 0.20 0.13 -0.04 2.09 2.32 3i20S1 GLU 78 HB3 -0.04 -0.08 0.16 -0.04 1.99 1.98 3i20S1 GLU 78 HG2 -0.02 -0.11 0.21 -0.04 2.34 2.38 3i20S1 GLU 78 HG3 -0.03 0.06 0.11 -0.04 2.34 2.44 3i20S1 GLY 79 H -0.28 0.43 0.40 -0.55 8.43 8.42 3i20S1 GLY 79 HA2 -0.50 0.03 0.55 -0.51 4.01 3.58 3i20S1 GLY 79 HA3 -0.48 -0.07 0.20 -0.51 4.01 3.15 3i20S1 PRO 80 HA 0.00 0.10 0.50 -0.51 4.44 4.53 3i20S1 PRO 80 HB2 0.06 0.04 0.01 -0.04 2.28 2.35 3i20S1 PRO 80 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 3i20S1 PRO 80 HG2 0.19 0.03 0.01 -0.04 2.03 2.22 3i20S1 PRO 80 HG3 0.23 0.04 0.05 -0.04 2.03 2.31 3i20S1 PRO 80 HD2 -0.02 0.00 0.20 -0.04 3.68 3.82 3i20S1 PRO 80 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 3i20S1 SER 81 H 0.01 0.18 0.14 -0.55 8.46 8.25 3i20S1 SER 81 HA 0.00 0.31 1.05 -0.75 4.49 5.11 3i20S1 SER 81 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.88 3i20S1 SER 81 HB3 -0.00 -0.02 -0.18 -0.04 3.93 3.69 3i20S1 MET 82 H 0.01 0.43 0.21 -0.55 8.47 8.57 3i20S1 MET 82 HA 0.01 0.06 0.71 -0.75 4.52 4.54 3i20S1 MET 82 HB2 0.00 -0.05 0.13 -0.04 2.15 2.20 3i20S1 MET 82 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 3i20S1 MET 82 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 3i20S1 MET 82 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.51 3i20S1 MET 82 HE3 0.02 0.01 -0.06 -0.04 2.10 2.02 3i20S1 LYS 83 H 0.00 0.16 0.21 -0.55 8.42 8.24 3i20S1 LYS 83 HA 0.00 0.14 0.69 -0.75 4.32 4.40 3i20S1 LYS 83 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 3i20S1 LYS 83 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 3i20S1 LYS 83 HG2 0.00 0.01 -0.28 -0.04 1.46 1.15 3i20S1 LYS 83 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 3i20S1 LYS 83 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 3i20S1 LYS 83 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3i20S1 LYS 83 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3i20S1 LYS 83 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 3i20S1 ARG 84 H 0.00 0.52 0.31 -0.55 8.46 8.73 3i20S1 ARG 84 HA 0.00 0.11 0.86 -0.75 4.34 4.56 3i20S1 ARG 84 HB2 0.00 0.08 0.12 -0.04 1.90 2.05 3i20S1 ARG 84 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 3i20S1 ARG 84 HG2 0.00 0.10 -0.10 -0.04 1.67 1.63 3i20S1 ARG 84 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.52 3i20S1 ARG 84 HD2 0.00 0.16 -0.33 -0.04 3.22 3.01 3i20S1 ARG 84 HD3 0.00 -0.14 -0.61 -0.04 3.22 2.43 3i20S1 ILE 85 H 0.00 0.15 0.20 -0.55 8.25 8.06 3i20S1 ILE 85 HA 0.00 0.43 0.73 -0.75 4.18 4.59 3i20S1 ILE 85 HB 0.00 -0.09 0.01 -0.04 1.89 1.77 3i20S1 ILE 85 HG12 0.00 0.20 0.01 -0.04 1.49 1.66 3i20S1 ILE 85 HG13 0.00 -0.10 -0.36 -0.04 1.21 0.71 3i20S1 ILE 85 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 3i20S1 ILE 85 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 3i20S1 MET 86 H -0.00 0.37 0.01 -0.55 8.47 8.31 3i20S1 MET 86 HA -0.00 0.23 0.97 -0.75 4.52 4.97 3i20S1 MET 86 HB2 -0.00 -0.02 -0.14 -0.04 2.15 1.94 3i20S1 MET 86 HB3 -0.00 -0.18 0.01 -0.04 2.03 1.82 3i20S1 MET 86 HG2 -0.00 -0.12 -0.06 -0.04 2.63 2.41 3i20S1 MET 86 HG3 -0.00 0.47 -0.10 -0.04 2.56 2.88 3i20S1 MET 86 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 3i20S1 PRO 87 HA -0.00 0.12 0.65 -0.51 4.44 4.69 3i20S1 PRO 87 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.17 3i20S1 PRO 87 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 3i20S1 PRO 87 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 3i20S1 PRO 87 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 3i20S1 PRO 87 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 3i20S1 PRO 87 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 3i20S1 ARG 88 H -0.00 0.46 0.24 -0.55 8.46 8.61 3i20S1 ARG 88 HA -0.00 0.11 0.81 -0.75 4.34 4.50 3i20S1 ARG 88 HB2 -0.00 0.02 -0.20 -0.04 1.90 1.67 3i20S1 ARG 88 HB3 -0.00 0.05 -0.12 -0.04 1.80 1.68 3i20S1 ARG 88 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 3i20S1 ARG 88 HG3 -0.00 -0.15 0.10 -0.04 1.67 1.57 3i20S1 ARG 88 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 3i20S1 ARG 88 HD3 -0.00 0.08 -0.23 -0.04 3.22 3.03 3i20S1 ALA 89 H -0.00 0.10 0.11 -0.55 8.40 8.07 3i20S1 ALA 89 HA -0.00 -0.00 0.45 -0.75 4.34 4.04 3i20S1 ALA 89 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3i20S1 LYS 90 H -0.00 0.11 0.22 -0.55 8.42 8.19 3i20S1 LYS 90 HA -0.00 0.03 0.36 -0.75 4.32 3.95 3i20S1 LYS 90 HB2 -0.00 0.16 -0.22 -0.04 1.87 1.77 3i20S1 LYS 90 HB3 -0.00 0.02 0.23 -0.04 1.79 2.00 3i20S1 LYS 90 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 3i20S1 LYS 90 HG3 -0.00 -0.07 -0.07 -0.04 1.46 1.27 3i20S1 LYS 90 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 3i20S1 LYS 90 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3i20S1 LYS 90 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3i20S1 LYS 90 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3i20S1 GLY 91 H -0.00 0.21 -0.03 -0.55 8.43 8.06 3i20S1 GLY 91 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 3i20S1 GLY 91 HA3 -0.00 0.11 0.60 -0.51 4.01 4.21 3i20S1 ARG 92 H -0.00 0.23 -0.62 -0.55 8.46 7.51 3i20S1 ARG 92 HA -0.00 0.02 0.40 -0.75 4.34 4.01 3i20S1 ARG 92 HB2 -0.00 0.16 -0.03 -0.04 1.90 1.99 3i20S1 ARG 92 HB3 -0.00 -0.04 -0.12 -0.04 1.80 1.60 3i20S1 ARG 92 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 3i20S1 ARG 92 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.62 3i20S1 ARG 92 HD2 -0.00 0.13 0.01 -0.04 3.22 3.32 3i20S1 ARG 92 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.09 3i20S1 ALA 93 H -0.00 0.16 0.18 -0.55 8.40 8.20 3i20S1 ALA 93 HA -0.00 0.25 1.01 -0.75 4.34 4.84 3i20S1 ALA 93 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3i20S1 ASP 94 H -0.00 0.57 0.21 -0.55 8.40 8.63 3i20S1 ASP 94 HA -0.00 0.17 0.80 -0.75 4.63 4.85 3i20S1 ASP 94 HB2 -0.00 0.06 0.04 -0.04 2.71 2.77 3i20S1 ASP 94 HB3 -0.00 -0.16 0.09 -0.04 2.70 2.59 3i20S1 ARG 95 H -0.00 0.02 0.12 -0.55 8.46 8.04 3i20S1 ARG 95 HA -0.00 0.33 0.55 -0.75 4.34 4.47 3i20S1 ARG 95 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 3i20S1 ARG 95 HB3 -0.00 -0.15 0.14 -0.04 1.80 1.74 3i20S1 ARG 95 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.44 3i20S1 ARG 95 HG3 -0.00 0.08 -0.46 -0.04 1.67 1.25 3i20S1 ARG 95 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3i20S1 ARG 95 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 3i20S1 ILE 96 H -0.00 -0.02 0.05 -0.55 8.25 7.73 3i20S1 ILE 96 HA -0.00 -0.05 0.36 -0.75 4.18 3.73 3i20S1 ILE 96 HB -0.00 0.01 -0.06 -0.04 1.89 1.80 3i20S1 ILE 96 HG12 -0.00 0.14 -0.16 -0.04 1.49 1.42 3i20S1 ILE 96 HG13 -0.00 -0.05 0.17 -0.04 1.21 1.30 3i20S1 ILE 96 HG23 -0.00 -0.01 -0.48 -0.04 0.93 0.40 3i20S1 ILE 96 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 3i20S1 LEU 97 H -0.00 0.09 0.08 -0.55 8.37 8.00 3i20S1 LEU 97 HA -0.00 0.28 0.77 -0.75 4.35 4.65 3i20S1 LEU 97 HB2 -0.00 -0.07 0.06 -0.04 1.64 1.58 3i20S1 LEU 97 HB3 -0.00 0.06 -0.18 -0.04 1.64 1.48 3i20S1 LEU 97 HG -0.00 0.01 -0.06 -0.04 1.64 1.54 3i20S1 LEU 97 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.75 3i20S1 LEU 97 HD23 -0.00 -0.06 -0.14 -0.04 0.89 0.65 3i20S1 LYS 98 H 0.00 0.86 0.24 -0.55 8.42 8.97 3i20S1 LYS 98 HA -0.00 0.05 0.83 -0.75 4.32 4.44 3i20S1 LYS 98 HB2 0.00 -0.05 0.21 -0.04 1.87 1.99 3i20S1 LYS 98 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 3i20S1 LYS 98 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 3i20S1 LYS 98 HG3 0.00 0.12 -0.04 -0.04 1.46 1.50 3i20S1 LYS 98 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3i20S1 LYS 98 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3i20S1 LYS 98 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3i20S1 LYS 98 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3i20S1 ARG 99 H -0.01 0.10 0.07 -0.55 8.46 8.07 3i20S1 ARG 99 HA -0.01 0.14 0.62 -0.75 4.34 4.34 3i20S1 ARG 99 HB2 -0.02 -0.15 0.03 -0.04 1.90 1.73 3i20S1 ARG 99 HB3 -0.03 0.17 0.02 -0.04 1.80 1.92 3i20S1 ARG 99 HG2 -0.02 0.06 -0.12 -0.04 1.67 1.55 3i20S1 ARG 99 HG3 -0.01 0.05 -0.19 -0.04 1.67 1.48 3i20S1 ARG 99 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 3i20S1 ARG 99 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3i20S1 THR 100 H -0.04 0.36 0.22 -0.55 8.28 8.27 3i20S1 THR 100 HA -0.03 0.34 1.17 -0.75 4.39 5.11 3i20S1 THR 100 HB 0.03 -0.02 -0.09 -0.04 4.32 4.19 3i20S1 THR 100 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.00 3i20S1 SER 101 H -0.09 0.76 0.29 -0.55 8.46 8.87 3i20S1 SER 101 HA -0.17 0.11 0.97 -0.75 4.49 4.65 3i20S1 SER 101 HB2 -0.11 -0.10 -0.21 -0.04 3.95 3.48 3i20S1 SER 101 HB3 -0.08 -0.02 -0.18 -0.04 3.93 3.61 3i20S1 HIS 102 H -0.16 0.86 0.34 -0.55 8.41 8.90 3i20S1 HIS 102 HA -0.12 0.25 1.14 -0.75 4.63 5.15 3i20S1 HIS 102 HB2 -0.07 -0.02 0.18 -0.04 3.26 3.31 3i20S1 HIS 102 HB3 -0.09 0.05 -0.01 -0.04 3.20 3.11 3i20S1 HIS 102 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.79 3i20S1 HIS 102 HE1 -0.70 0.07 0.07 -0.04 7.75 7.15 3i20S1 ILE 103 H -0.05 0.54 0.23 -0.55 8.25 8.42 3i20S1 ILE 103 HA -0.09 0.15 1.10 -0.75 4.18 4.59 3i20S1 ILE 103 HB -0.04 -0.04 0.13 -0.04 1.89 1.89 3i20S1 ILE 103 HG12 -0.06 -0.02 -0.08 -0.04 1.49 1.29 3i20S1 ILE 103 HG13 -0.07 -0.02 -0.10 -0.04 1.21 0.98 3i20S1 ILE 103 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 3i20S1 ILE 103 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.52 3i20S1 THR 104 H -0.24 0.53 0.38 -0.55 8.28 8.40 3i20S1 THR 104 HA -0.18 0.22 1.02 -0.75 4.39 4.70 3i20S1 THR 104 HB -1.26 -0.01 0.08 -0.04 4.32 3.09 3i20S1 THR 104 HG23 -0.30 0.01 -0.13 -0.04 1.22 0.76 3i20S1 VAL 105 H -0.10 0.79 0.37 -0.55 8.24 8.75 3i20S1 VAL 105 HA -0.05 0.19 1.23 -0.75 4.13 4.75 3i20S1 VAL 105 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 3i20S1 VAL 105 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 3i20S1 VAL 105 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 3i20S1 VAL 106 H 0.03 1.24 0.49 -0.55 8.24 9.44 3i20S1 VAL 106 HA 0.02 0.15 1.11 -0.75 4.13 4.66 3i20S1 VAL 106 HB 0.09 -0.12 0.18 -0.04 2.12 2.23 3i20S1 VAL 106 HG13 0.05 0.00 -0.28 -0.04 0.97 0.70 3i20S1 VAL 106 HG23 0.10 -0.02 -0.27 -0.04 0.95 0.72 3i20S1 VAL 107 H 0.02 0.59 0.26 -0.55 8.24 8.57 3i20S1 VAL 107 HA 0.02 0.12 1.08 -0.75 4.13 4.59 3i20S1 VAL 107 HB 0.01 0.03 0.14 -0.04 2.12 2.27 3i20S1 VAL 107 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 3i20S1 VAL 107 HG23 0.01 -0.05 -0.22 -0.04 0.95 0.66 3i20S1 SER 108 H 0.02 0.19 0.37 -0.55 8.46 8.50 3i20S1 SER 108 HA 0.01 0.37 0.78 -0.75 4.49 4.89 3i20S1 SER 108 HB2 0.01 0.20 0.34 -0.04 3.95 4.47 3i20S1 SER 108 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 3i20S1 ASP 109 H 0.01 0.10 0.26 -0.55 8.40 8.22 3i20S1 ASP 109 HA 0.01 0.07 0.78 -0.75 4.63 4.73 3i20S1 ASP 109 HB2 0.01 -0.08 0.15 -0.04 2.71 2.74 3i20S1 ASP 109 HB3 0.01 0.48 0.15 -0.04 2.70 3.30 3i20S1 ARG 110 H 0.01 -0.09 0.11 -0.55 8.46 7.93 3i20S1 ARG 110 HA 0.01 0.25 0.61 -0.75 4.34 4.45 3i20S1 ARG 110 HB2 0.01 0.05 -0.12 -0.04 1.90 1.79 3i20S1 ARG 110 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 3i20S1 ARG 110 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 3i20S1 ARG 110 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 3i20S1 ARG 110 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 3i20S1 ARG 110 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19