============================================================================= 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 21 0.900 3.833 13.671 9.177 -99.200 -91.000 TYR 53 0.840 -3.886 -11.034 0.613 -99.200 -91.000 HIS 56 0.900 -4.185 -19.784 3.394 -99.200 -91.000 PHE 72 1.000 -1.759 9.880 4.889 -99.200 -91.000 PHE 75 1.000 -6.015 8.222 -4.826 -99.200 -91.000 TYR 82 0.840 -0.982 -4.937 -12.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q8lA12 GLY 1 HA2 -0.00 0.01 0.09 -0.51 4.01 3.59 1q8lA12 GLY 1 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.67 1q8lA12 SER 2 H -0.00 0.14 -0.10 -0.55 8.46 7.95 1q8lA12 SER 2 HA -0.00 0.12 0.55 -0.75 4.49 4.40 1q8lA12 SER 2 HB2 -0.00 0.14 -0.14 -0.04 3.95 3.90 1q8lA12 SER 2 HB3 -0.00 -0.10 0.03 -0.04 3.93 3.82 1q8lA12 MET 3 H -0.00 0.20 0.05 -0.55 8.47 8.17 1q8lA12 MET 3 HA -0.00 0.14 0.66 -0.75 4.52 4.57 1q8lA12 MET 3 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 1q8lA12 MET 3 HB3 -0.00 0.03 0.23 -0.04 2.03 2.24 1q8lA12 MET 3 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 1q8lA12 MET 3 HG3 -0.00 0.00 0.06 -0.04 2.56 2.58 1q8lA12 MET 3 HE3 -0.00 0.00 0.06 -0.04 2.10 2.12 1q8lA12 ALA 4 H -0.00 0.49 -0.46 -0.55 8.40 7.88 1q8lA12 ALA 4 HA -0.01 0.11 0.52 -0.75 4.34 4.21 1q8lA12 ALA 4 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1q8lA12 GLN 5 H -0.00 0.13 -0.02 -0.55 8.47 8.03 1q8lA12 GLN 5 HA -0.00 0.08 0.51 -0.75 4.36 4.19 1q8lA12 GLN 5 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.24 1q8lA12 GLN 5 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 1q8lA12 GLN 5 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1q8lA12 GLN 5 HG3 -0.00 0.06 0.02 -0.04 2.39 2.43 1q8lA12 GLN 5 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1q8lA12 GLN 5 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1q8lA12 ALA 6 H -0.00 0.29 0.29 -0.55 8.40 8.43 1q8lA12 ALA 6 HA -0.01 0.05 0.68 -0.75 4.34 4.31 1q8lA12 ALA 6 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1q8lA12 GLY 7 H -0.01 -0.03 0.21 -0.55 8.43 8.04 1q8lA12 GLY 7 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1q8lA12 GLY 7 HA3 -0.00 0.16 0.69 -0.51 4.01 4.34 1q8lA12 GLU 8 H -0.03 -0.01 0.25 -0.55 8.60 8.26 1q8lA12 GLU 8 HA -0.10 0.12 0.84 -0.75 4.29 4.39 1q8lA12 GLU 8 HB2 -0.07 0.03 -0.17 -0.04 2.09 1.84 1q8lA12 GLU 8 HB3 -0.03 0.06 -0.23 -0.04 1.99 1.75 1q8lA12 GLU 8 HG2 -0.02 -0.17 0.04 -0.04 2.34 2.15 1q8lA12 GLU 8 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.21 1q8lA12 VAL 9 H -0.31 0.48 0.32 -0.55 8.24 8.17 1q8lA12 VAL 9 HA -0.11 0.08 0.74 -0.75 4.13 4.09 1q8lA12 VAL 9 HB -0.23 0.02 0.00 -0.04 2.12 1.88 1q8lA12 VAL 9 HG13 -0.14 0.00 -0.02 -0.04 0.97 0.78 1q8lA12 VAL 9 HG23 -1.19 -0.05 -0.03 -0.04 0.95 -0.36 1q8lA12 VAL 10 H -0.01 0.19 0.24 -0.55 8.24 8.10 1q8lA12 VAL 10 HA 0.07 0.07 0.78 -0.75 4.13 4.29 1q8lA12 VAL 10 HB 0.06 0.07 -0.01 -0.04 2.12 2.20 1q8lA12 VAL 10 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1q8lA12 VAL 10 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 1q8lA12 LEU 11 H 0.11 0.56 0.27 -0.55 8.37 8.76 1q8lA12 LEU 11 HA 0.10 0.12 0.83 -0.75 4.35 4.64 1q8lA12 LEU 11 HB2 0.09 0.04 0.03 -0.04 1.64 1.77 1q8lA12 LEU 11 HB3 0.07 -0.07 0.02 -0.04 1.64 1.62 1q8lA12 LEU 11 HG 0.31 0.08 -0.31 -0.04 1.64 1.69 1q8lA12 LEU 11 HD13 0.07 -0.05 -0.11 -0.04 0.93 0.80 1q8lA12 LEU 11 HD23 0.14 0.06 -0.09 -0.04 0.89 0.96 1q8lA12 LYS 12 H 0.07 0.15 0.14 -0.55 8.42 8.22 1q8lA12 LYS 12 HA 0.08 0.23 0.80 -0.75 4.32 4.67 1q8lA12 LYS 12 HB2 0.20 0.09 -0.17 -0.04 1.87 1.95 1q8lA12 LYS 12 HB3 0.10 -0.22 0.16 -0.04 1.79 1.79 1q8lA12 LYS 12 HG2 0.09 -0.01 -0.27 -0.04 1.46 1.23 1q8lA12 LYS 12 HG3 0.10 0.10 -0.04 -0.04 1.46 1.58 1q8lA12 LYS 12 HD2 0.25 0.03 -0.07 -0.04 1.69 1.87 1q8lA12 LYS 12 HD3 0.28 -0.08 -0.09 -0.04 1.68 1.76 1q8lA12 LYS 12 HE2 0.10 0.04 -0.08 -0.04 2.99 3.01 1q8lA12 LYS 12 HE3 0.15 -0.00 -0.07 -0.04 2.99 3.03 1q8lA12 MET 13 H 0.05 0.77 0.26 -0.55 8.47 9.00 1q8lA12 MET 13 HA 0.04 0.16 0.71 -0.75 4.52 4.68 1q8lA12 MET 13 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 1q8lA12 MET 13 HB3 -0.00 0.03 -0.25 -0.04 2.03 1.76 1q8lA12 MET 13 HG2 -0.00 0.01 -0.09 -0.04 2.63 2.51 1q8lA12 MET 13 HG3 0.01 0.02 -0.10 -0.04 2.56 2.45 1q8lA12 MET 13 HE3 0.02 0.03 -0.17 -0.04 2.10 1.94 1q8lA12 LYS 14 H 0.08 0.59 -0.12 -0.55 8.42 8.41 1q8lA12 LYS 14 HA 0.07 0.02 0.85 -0.75 4.32 4.51 1q8lA12 LYS 14 HB2 0.11 -0.03 -0.03 -0.04 1.87 1.88 1q8lA12 LYS 14 HB3 0.23 0.03 0.22 -0.04 1.79 2.24 1q8lA12 LYS 14 HG2 0.18 0.18 -0.16 -0.04 1.46 1.62 1q8lA12 LYS 14 HG3 0.09 -0.08 0.01 -0.04 1.46 1.44 1q8lA12 LYS 14 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 1q8lA12 LYS 14 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.69 1q8lA12 LYS 14 HE2 0.17 0.01 -0.01 -0.04 2.99 3.13 1q8lA12 LYS 14 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1q8lA12 VAL 15 H 0.03 0.18 -0.05 -0.55 8.24 7.85 1q8lA12 VAL 15 HA -0.12 0.08 0.46 -0.75 4.13 3.80 1q8lA12 VAL 15 HB 0.05 0.21 -0.01 -0.04 2.12 2.33 1q8lA12 VAL 15 HG13 0.20 -0.06 -0.43 -0.04 0.97 0.63 1q8lA12 VAL 15 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1q8lA12 GLU 16 H -0.07 0.25 -0.03 -0.55 8.60 8.20 1q8lA12 GLU 16 HA 0.04 0.05 0.73 -0.75 4.29 4.36 1q8lA12 GLU 16 HB2 -0.12 0.12 0.17 -0.04 2.09 2.23 1q8lA12 GLU 16 HB3 -0.15 -0.05 0.27 -0.04 1.99 2.02 1q8lA12 GLU 16 HG2 -0.21 -0.32 -0.09 -0.04 2.34 1.67 1q8lA12 GLU 16 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 1q8lA12 GLY 17 H -0.04 0.20 0.09 -0.55 8.43 8.13 1q8lA12 GLY 17 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 1q8lA12 GLY 17 HA3 -0.07 0.06 0.25 -0.51 4.01 3.74 1q8lA12 MET 18 H -0.29 -0.08 -0.74 -0.55 8.47 6.81 1q8lA12 MET 18 HA -0.28 -0.02 0.30 -0.75 4.52 3.78 1q8lA12 MET 18 HB2 -1.41 0.09 -0.18 -0.04 2.15 0.61 1q8lA12 MET 18 HB3 -0.33 0.23 0.22 -0.04 2.03 2.10 1q8lA12 MET 18 HG2 -0.02 0.08 0.04 -0.04 2.63 2.69 1q8lA12 MET 18 HG3 -0.09 -0.18 -0.12 -0.04 2.56 2.14 1q8lA12 MET 18 HE3 -0.01 0.04 -0.05 -0.04 2.10 2.03 1q8lA12 THR 19 H -0.09 0.17 0.04 -0.55 8.28 7.85 1q8lA12 THR 19 HA -0.04 0.13 0.46 -0.75 4.39 4.19 1q8lA12 THR 19 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 1q8lA12 THR 19 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 1q8lA12 CYS 20 H -0.03 0.38 -0.58 -0.55 8.50 7.72 1q8lA12 CYS 20 HA 0.03 0.09 0.51 -0.75 4.58 4.45 1q8lA12 CYS 20 HB2 0.05 -0.01 0.01 -0.04 2.97 2.98 1q8lA12 CYS 20 HB3 0.02 0.12 -0.16 -0.04 2.97 2.91 1q8lA12 HIS 21 H 0.07 0.18 0.07 -0.55 8.41 8.19 1q8lA12 HIS 21 HA 0.04 0.06 0.53 -0.75 4.63 4.50 1q8lA12 HIS 21 HB2 0.04 0.16 -0.12 -0.04 3.26 3.30 1q8lA12 HIS 21 HB3 0.07 -0.03 -0.09 -0.04 3.20 3.11 1q8lA12 HIS 21 HD2 0.03 0.05 0.04 -0.04 6.97 7.04 1q8lA12 HIS 21 HE1 0.04 -0.06 -0.20 -0.04 7.75 7.49 1q8lA12 SER 22 H -0.58 0.15 0.14 -0.55 8.46 7.62 1q8lA12 SER 22 HA 0.43 0.25 0.87 -0.75 4.49 5.30 1q8lA12 SER 22 HB2 -0.08 -0.07 0.27 -0.04 3.95 4.03 1q8lA12 SER 22 HB3 0.13 -0.04 0.11 -0.04 3.93 4.09 1q8lA12 CYS 23 H 0.40 0.36 0.03 -0.55 8.50 8.74 1q8lA12 CYS 23 HA 0.20 0.11 0.63 -0.75 4.58 4.78 1q8lA12 CYS 23 HB2 0.14 0.06 0.03 -0.04 2.97 3.16 1q8lA12 CYS 23 HB3 -0.13 0.09 0.12 -0.04 2.97 3.00 1q8lA12 THR 24 H 0.06 0.39 -0.85 -0.55 8.28 7.33 1q8lA12 THR 24 HA -0.07 0.12 0.50 -0.75 4.39 4.18 1q8lA12 THR 24 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1q8lA12 THR 24 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 1q8lA12 SER 25 H 0.02 0.17 -0.27 -0.55 8.46 7.83 1q8lA12 SER 25 HA 0.00 0.10 0.40 -0.75 4.49 4.23 1q8lA12 SER 25 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1q8lA12 SER 25 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1q8lA12 THR 26 H -0.02 0.18 -0.32 -0.55 8.28 7.58 1q8lA12 THR 26 HA -0.02 0.09 0.42 -0.75 4.39 4.13 1q8lA12 THR 26 HB -0.04 0.03 -0.01 -0.04 4.32 4.26 1q8lA12 THR 26 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.16 1q8lA12 ILE 27 H -0.05 0.10 -0.37 -0.55 8.25 7.38 1q8lA12 ILE 27 HA -0.05 0.05 0.36 -0.75 4.18 3.79 1q8lA12 ILE 27 HB -0.04 0.17 0.13 -0.04 1.89 2.11 1q8lA12 ILE 27 HG12 -0.11 0.01 0.00 -0.04 1.49 1.35 1q8lA12 ILE 27 HG13 -0.13 0.03 0.10 -0.04 1.21 1.17 1q8lA12 ILE 27 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.78 1q8lA12 ILE 27 HD13 -0.15 -0.00 -0.02 -0.04 0.88 0.67 1q8lA12 GLU 28 H -0.02 0.39 -0.34 -0.55 8.60 8.07 1q8lA12 GLU 28 HA -0.01 0.02 0.33 -0.75 4.29 3.88 1q8lA12 GLU 28 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 1q8lA12 GLU 28 HB3 -0.01 0.05 0.17 -0.04 1.99 2.16 1q8lA12 GLU 28 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 1q8lA12 GLU 28 HG3 -0.00 0.01 0.00 -0.04 2.34 2.30 1q8lA12 GLY 29 H -0.02 0.30 -0.09 -0.55 8.43 8.08 1q8lA12 GLY 29 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1q8lA12 GLY 29 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 1q8lA12 LYS 30 H -0.03 0.31 -0.49 -0.55 8.42 7.66 1q8lA12 LYS 30 HA -0.03 0.06 0.43 -0.75 4.32 4.02 1q8lA12 LYS 30 HB2 -0.04 0.08 0.07 -0.04 1.87 1.94 1q8lA12 LYS 30 HB3 -0.04 0.07 0.13 -0.04 1.79 1.90 1q8lA12 LYS 30 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1q8lA12 LYS 30 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.19 1q8lA12 LYS 30 HD2 -0.03 0.01 0.08 -0.04 1.69 1.71 1q8lA12 LYS 30 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1q8lA12 LYS 30 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1q8lA12 LYS 30 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1q8lA12 ILE 31 H -0.03 0.56 -0.14 -0.55 8.25 8.10 1q8lA12 ILE 31 HA -0.04 0.02 0.51 -0.75 4.18 3.92 1q8lA12 ILE 31 HB -0.02 0.19 0.15 -0.04 1.89 2.16 1q8lA12 ILE 31 HG12 -0.05 -0.07 -0.03 -0.04 1.49 1.30 1q8lA12 ILE 31 HG13 -0.04 0.12 0.04 -0.04 1.21 1.29 1q8lA12 ILE 31 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1q8lA12 ILE 31 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.70 1q8lA12 GLY 32 H -0.02 0.32 -0.28 -0.55 8.43 7.91 1q8lA12 GLY 32 HA2 -0.01 0.06 0.42 -0.51 4.01 3.97 1q8lA12 GLY 32 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 1q8lA12 LYS 33 H -0.02 0.16 -0.80 -0.55 8.42 7.21 1q8lA12 LYS 33 HA -0.01 0.07 0.49 -0.75 4.32 4.10 1q8lA12 LYS 33 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 1q8lA12 LYS 33 HB3 -0.03 0.19 0.07 -0.04 1.79 1.99 1q8lA12 LYS 33 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1q8lA12 LYS 33 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1q8lA12 LYS 33 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.64 1q8lA12 LYS 33 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1q8lA12 LYS 33 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1q8lA12 LYS 33 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1q8lA12 LEU 34 H -0.03 0.31 -0.50 -0.55 8.37 7.60 1q8lA12 LEU 34 HA -0.04 -0.02 0.48 -0.75 4.35 4.01 1q8lA12 LEU 34 HB2 -0.05 0.26 0.18 -0.04 1.64 1.99 1q8lA12 LEU 34 HB3 -0.07 -0.07 -0.07 -0.04 1.64 1.39 1q8lA12 LEU 34 HG -0.06 0.10 0.04 -0.04 1.64 1.68 1q8lA12 LEU 34 HD13 -0.10 -0.02 0.07 -0.04 0.93 0.84 1q8lA12 LEU 34 HD23 -0.10 -0.03 -0.06 -0.04 0.89 0.65 1q8lA12 GLN 35 H -0.02 0.13 0.20 -0.55 8.47 8.23 1q8lA12 GLN 35 HA -0.00 0.14 0.61 -0.75 4.36 4.36 1q8lA12 GLN 35 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1q8lA12 GLN 35 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 1q8lA12 GLN 35 HG2 -0.01 -0.03 0.13 -0.04 2.40 2.45 1q8lA12 GLN 35 HG3 -0.00 -0.06 -0.07 -0.04 2.39 2.21 1q8lA12 GLN 35 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1q8lA12 GLN 35 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1q8lA12 GLY 36 H 0.01 0.25 0.18 -0.55 8.43 8.32 1q8lA12 GLY 36 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 1q8lA12 GLY 36 HA3 -0.02 0.05 0.67 -0.51 4.01 4.20 1q8lA12 VAL 37 H 0.01 0.19 -0.48 -0.55 8.24 7.41 1q8lA12 VAL 37 HA 0.12 -0.06 0.66 -0.75 4.13 4.09 1q8lA12 VAL 37 HB 0.00 0.25 0.08 -0.04 2.12 2.41 1q8lA12 VAL 37 HG13 0.02 0.06 -0.20 -0.04 0.97 0.81 1q8lA12 VAL 37 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1q8lA12 GLN 38 H 0.08 0.23 0.24 -0.55 8.47 8.47 1q8lA12 GLN 38 HA 0.02 0.13 0.61 -0.75 4.36 4.36 1q8lA12 GLN 38 HB2 0.02 -0.19 0.01 -0.04 2.15 1.95 1q8lA12 GLN 38 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 1q8lA12 GLN 38 HG2 0.02 -0.09 0.03 -0.04 2.40 2.32 1q8lA12 GLN 38 HG3 -0.00 -0.02 -0.12 -0.04 2.39 2.20 1q8lA12 GLN 38 HE21 0.02 0.00 -0.05 -0.04 6.97 6.91 1q8lA12 GLN 38 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 1q8lA12 ARG 39 H 0.04 -0.01 0.09 -0.55 8.46 8.02 1q8lA12 ARG 39 HA 0.02 0.21 0.75 -0.75 4.34 4.56 1q8lA12 ARG 39 HB2 0.02 -0.00 0.03 -0.04 1.90 1.90 1q8lA12 ARG 39 HB3 0.03 -0.04 0.06 -0.04 1.80 1.80 1q8lA12 ARG 39 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1q8lA12 ARG 39 HG3 0.02 -0.00 -0.10 -0.04 1.67 1.54 1q8lA12 ARG 39 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1q8lA12 ARG 39 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1q8lA12 ILE 40 H 0.01 0.25 0.08 -0.55 8.25 8.04 1q8lA12 ILE 40 HA 0.02 -0.03 0.62 -0.75 4.18 4.04 1q8lA12 ILE 40 HB 0.01 0.14 -0.20 -0.04 1.89 1.80 1q8lA12 ILE 40 HG12 0.00 -0.05 -0.27 -0.04 1.49 1.13 1q8lA12 ILE 40 HG13 0.00 -0.06 -0.06 -0.04 1.21 1.04 1q8lA12 ILE 40 HG23 0.01 0.02 -0.00 -0.04 0.93 0.91 1q8lA12 ILE 40 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 1q8lA12 LYS 41 H 0.02 0.18 -0.13 -0.55 8.42 7.93 1q8lA12 LYS 41 HA 0.01 0.08 0.61 -0.75 4.32 4.27 1q8lA12 LYS 41 HB2 0.01 0.03 -0.02 -0.04 1.87 1.85 1q8lA12 LYS 41 HB3 0.01 0.09 -0.06 -0.04 1.79 1.80 1q8lA12 LYS 41 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.27 1q8lA12 LYS 41 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 1q8lA12 LYS 41 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1q8lA12 LYS 41 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1q8lA12 LYS 41 HE2 0.03 0.16 0.09 -0.04 2.99 3.22 1q8lA12 LYS 41 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1q8lA12 VAL 42 H 0.01 0.19 0.09 -0.55 8.24 7.98 1q8lA12 VAL 42 HA 0.02 0.17 0.85 -0.75 4.13 4.41 1q8lA12 VAL 42 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 1q8lA12 VAL 42 HG13 0.02 0.07 -0.26 -0.04 0.97 0.76 1q8lA12 VAL 42 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.75 1q8lA12 SER 43 H 0.02 0.33 -0.26 -0.55 8.46 8.01 1q8lA12 SER 43 HA 0.02 0.14 0.54 -0.75 4.49 4.43 1q8lA12 SER 43 HB2 0.03 0.17 0.10 -0.04 3.95 4.21 1q8lA12 SER 43 HB3 0.03 -0.27 0.07 -0.04 3.93 3.73 1q8lA12 LEU 44 H 0.02 0.13 0.13 -0.55 8.37 8.11 1q8lA12 LEU 44 HA 0.01 0.22 0.70 -0.75 4.35 4.53 1q8lA12 LEU 44 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1q8lA12 LEU 44 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 1q8lA12 LEU 44 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1q8lA12 LEU 44 HD13 0.01 0.02 0.00 -0.04 0.93 0.91 1q8lA12 LEU 44 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 1q8lA12 ASP 45 H 0.01 0.20 0.11 -0.55 8.40 8.17 1q8lA12 ASP 45 HA -0.00 0.10 0.40 -0.75 4.63 4.37 1q8lA12 ASP 45 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 1q8lA12 ASP 45 HB3 0.00 0.07 0.08 -0.04 2.70 2.82 1q8lA12 ASN 46 H 0.02 0.28 0.35 -0.55 8.53 8.63 1q8lA12 ASN 46 HA 0.03 0.02 0.46 -0.75 4.76 4.52 1q8lA12 ASN 46 HB2 0.05 -0.06 0.08 -0.04 2.88 2.92 1q8lA12 ASN 46 HB3 0.08 0.24 0.15 -0.04 2.79 3.22 1q8lA12 ASN 46 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1q8lA12 ASN 46 HD22 0.10 0.11 0.05 -0.04 7.74 7.96 1q8lA12 GLN 47 H 0.03 0.02 -1.50 -0.55 8.47 6.48 1q8lA12 GLN 47 HA 0.03 0.31 -0.14 -0.75 4.36 3.80 1q8lA12 GLN 47 HB2 0.07 0.04 -0.26 -0.04 2.15 1.96 1q8lA12 GLN 47 HB3 0.08 0.04 -0.23 -0.04 2.02 1.88 1q8lA12 GLN 47 HG2 0.05 -0.06 -0.04 -0.04 2.40 2.31 1q8lA12 GLN 47 HG3 0.03 -0.05 -0.00 -0.04 2.39 2.33 1q8lA12 GLN 47 HE21 0.05 -0.01 -0.08 -0.04 6.97 6.89 1q8lA12 GLN 47 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1q8lA12 GLU 48 H 0.04 0.07 -0.45 -0.55 8.60 7.71 1q8lA12 GLU 48 HA 0.04 0.08 0.71 -0.75 4.29 4.37 1q8lA12 GLU 48 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 1q8lA12 GLU 48 HB3 0.04 -0.09 0.16 -0.04 1.99 2.05 1q8lA12 GLU 48 HG2 0.05 0.01 -0.25 -0.04 2.34 2.11 1q8lA12 GLU 48 HG3 0.06 0.05 -0.32 -0.04 2.34 2.10 1q8lA12 ALA 49 H 0.03 0.27 0.48 -0.55 8.40 8.63 1q8lA12 ALA 49 HA 0.02 -0.05 0.59 -0.75 4.34 4.15 1q8lA12 ALA 49 HB3 0.01 0.00 0.10 -0.04 1.41 1.47 1q8lA12 THR 50 H 0.03 0.41 0.14 -0.55 8.28 8.31 1q8lA12 THR 50 HA 0.05 0.15 0.86 -0.75 4.39 4.71 1q8lA12 THR 50 HB 0.04 0.09 0.24 -0.04 4.32 4.65 1q8lA12 THR 50 HG23 0.07 -0.04 0.10 -0.04 1.22 1.31 1q8lA12 ILE 51 H 0.04 0.07 -0.09 -0.55 8.25 7.71 1q8lA12 ILE 51 HA 0.04 0.04 0.58 -0.75 4.18 4.08 1q8lA12 ILE 51 HB 0.00 -0.08 0.03 -0.04 1.89 1.81 1q8lA12 ILE 51 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.45 1q8lA12 ILE 51 HG13 0.00 0.05 0.05 -0.04 1.21 1.28 1q8lA12 ILE 51 HG23 0.02 0.05 -0.06 -0.04 0.93 0.89 1q8lA12 ILE 51 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.63 1q8lA12 VAL 52 H 0.07 0.73 0.32 -0.55 8.24 8.82 1q8lA12 VAL 52 HA 0.16 0.22 0.96 -0.75 4.13 4.72 1q8lA12 VAL 52 HB 0.05 -0.23 0.18 -0.04 2.12 2.08 1q8lA12 VAL 52 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 1q8lA12 VAL 52 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 1q8lA12 TYR 53 H 0.01 0.57 0.24 -0.55 8.29 8.56 1q8lA12 TYR 53 HA -0.03 -0.07 0.77 -0.75 4.56 4.48 1q8lA12 TYR 53 HB2 -0.05 0.05 -0.06 -0.04 3.06 2.96 1q8lA12 TYR 53 HB3 -0.03 0.06 -0.21 -0.04 2.98 2.76 1q8lA12 TYR 53 HD2 -0.04 -0.00 -0.03 -0.04 7.15 7.04 1q8lA12 TYR 53 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1q8lA12 GLN 54 H -0.01 0.48 0.29 -0.55 8.47 8.68 1q8lA12 GLN 54 HA -0.14 0.10 0.75 -0.75 4.36 4.31 1q8lA12 GLN 54 HB2 -0.09 0.04 0.13 -0.04 2.15 2.19 1q8lA12 GLN 54 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 1q8lA12 GLN 54 HG2 -0.16 0.03 0.09 -0.04 2.40 2.32 1q8lA12 GLN 54 HG3 -0.07 0.29 0.29 -0.04 2.39 2.86 1q8lA12 GLN 54 HE21 0.04 0.29 0.17 -0.04 6.97 7.43 1q8lA12 GLN 54 HE22 0.03 -0.12 0.21 -0.04 7.69 7.76 1q8lA12 PRO 55 HA -0.16 0.11 0.37 -0.51 4.44 4.25 1q8lA12 PRO 55 HB2 0.00 0.05 0.22 -0.04 2.28 2.51 1q8lA12 PRO 55 HB3 -0.10 0.00 0.09 -0.04 2.02 1.98 1q8lA12 PRO 55 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1q8lA12 PRO 55 HG3 -0.04 0.02 0.00 -0.04 2.03 1.97 1q8lA12 PRO 55 HD2 0.13 0.13 0.15 -0.04 3.68 4.04 1q8lA12 PRO 55 HD3 -0.06 0.20 0.35 -0.04 3.65 4.10 1q8lA12 HIS 56 H -0.25 0.17 -0.34 -0.55 8.41 7.44 1q8lA12 HIS 56 HA 0.03 0.13 0.51 -0.75 4.63 4.55 1q8lA12 HIS 56 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 1q8lA12 HIS 56 HB3 0.01 0.13 -0.24 -0.04 3.20 3.06 1q8lA12 HIS 56 HD2 -0.01 0.01 -0.21 -0.04 6.97 6.71 1q8lA12 HIS 56 HE1 0.01 0.00 -0.05 -0.04 7.75 7.68 1q8lA12 LEU 57 H -0.18 0.04 0.13 -0.55 8.37 7.81 1q8lA12 LEU 57 HA 0.05 0.17 0.75 -0.75 4.35 4.56 1q8lA12 LEU 57 HB2 -0.07 -0.06 0.22 -0.04 1.64 1.69 1q8lA12 LEU 57 HB3 -0.01 0.15 -0.07 -0.04 1.64 1.67 1q8lA12 LEU 57 HG -0.00 -0.08 -0.31 -0.04 1.64 1.21 1q8lA12 LEU 57 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 1q8lA12 LEU 57 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1q8lA12 ILE 58 H 0.05 0.16 0.18 -0.55 8.25 8.09 1q8lA12 ILE 58 HA 0.02 0.12 0.43 -0.75 4.18 4.00 1q8lA12 ILE 58 HB -0.01 0.20 -0.11 -0.04 1.89 1.92 1q8lA12 ILE 58 HG12 -0.08 0.03 -0.20 -0.04 1.49 1.20 1q8lA12 ILE 58 HG13 -0.03 -0.05 0.12 -0.04 1.21 1.21 1q8lA12 ILE 58 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.69 1q8lA12 ILE 58 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 1q8lA12 SER 59 H -0.02 0.21 0.08 -0.55 8.46 8.18 1q8lA12 SER 59 HA -0.04 0.12 0.68 -0.75 4.49 4.49 1q8lA12 SER 59 HB2 -0.02 0.02 0.18 -0.04 3.95 4.09 1q8lA12 SER 59 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 1q8lA12 VAL 60 H -0.86 0.34 0.19 -0.55 8.24 7.36 1q8lA12 VAL 60 HA -0.27 0.13 0.41 -0.75 4.13 3.64 1q8lA12 VAL 60 HB -0.77 0.02 0.03 -0.04 2.12 1.37 1q8lA12 VAL 60 HG13 -0.15 0.01 -0.12 -0.04 0.97 0.67 1q8lA12 VAL 60 HG23 -0.77 0.06 -0.07 -0.04 0.95 0.14 1q8lA12 GLU 61 H -0.16 0.11 -0.22 -0.55 8.60 7.79 1q8lA12 GLU 61 HA -0.04 0.09 0.32 -0.75 4.29 3.90 1q8lA12 GLU 61 HB2 0.02 0.04 0.05 -0.04 2.09 2.17 1q8lA12 GLU 61 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.92 1q8lA12 GLU 61 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 1q8lA12 GLU 61 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 1q8lA12 GLU 62 H -0.08 0.28 -0.67 -0.55 8.60 7.59 1q8lA12 GLU 62 HA -0.03 0.10 0.46 -0.75 4.29 4.06 1q8lA12 GLU 62 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 1q8lA12 GLU 62 HB3 -0.06 0.16 0.12 -0.04 1.99 2.17 1q8lA12 GLU 62 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.29 1q8lA12 GLU 62 HG3 -0.03 0.00 -0.16 -0.04 2.34 2.10 1q8lA12 MET 63 H -0.08 0.26 -0.14 -0.55 8.47 7.96 1q8lA12 MET 63 HA -0.05 0.07 0.41 -0.75 4.52 4.19 1q8lA12 MET 63 HB2 -0.09 0.16 0.16 -0.04 2.15 2.34 1q8lA12 MET 63 HB3 -0.06 -0.01 -0.03 -0.04 2.03 1.88 1q8lA12 MET 63 HG2 -0.07 0.08 -0.01 -0.04 2.63 2.59 1q8lA12 MET 63 HG3 -0.05 0.00 0.00 -0.04 2.56 2.47 1q8lA12 MET 63 HE3 -0.04 0.01 -0.17 -0.04 2.10 1.85 1q8lA12 LYS 64 H -0.06 0.29 -0.43 -0.55 8.42 7.67 1q8lA12 LYS 64 HA -0.04 0.06 0.47 -0.75 4.32 4.05 1q8lA12 LYS 64 HB2 -0.03 0.14 0.07 -0.04 1.87 2.01 1q8lA12 LYS 64 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.72 1q8lA12 LYS 64 HG2 -0.06 0.22 -0.05 -0.04 1.46 1.53 1q8lA12 LYS 64 HG3 -0.03 -0.05 -0.10 -0.04 1.46 1.24 1q8lA12 LYS 64 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1q8lA12 LYS 64 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.54 1q8lA12 LYS 64 HE2 -0.02 -0.05 -0.12 -0.04 2.99 2.76 1q8lA12 LYS 64 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1q8lA12 LYS 65 H -0.04 0.33 -0.41 -0.55 8.42 7.75 1q8lA12 LYS 65 HA -0.03 0.05 0.47 -0.75 4.32 4.05 1q8lA12 LYS 65 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 1q8lA12 LYS 65 HB3 -0.03 0.23 0.16 -0.04 1.79 2.11 1q8lA12 LYS 65 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 1q8lA12 LYS 65 HG3 -0.02 -0.03 -0.12 -0.04 1.46 1.25 1q8lA12 LYS 65 HD2 -0.02 -0.05 0.09 -0.04 1.69 1.67 1q8lA12 LYS 65 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1q8lA12 LYS 65 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1q8lA12 LYS 65 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1q8lA12 GLN 66 H -0.04 0.32 -0.40 -0.55 8.47 7.80 1q8lA12 GLN 66 HA -0.04 0.06 0.43 -0.75 4.36 4.05 1q8lA12 GLN 66 HB2 -0.05 0.20 0.11 -0.04 2.15 2.36 1q8lA12 GLN 66 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.92 1q8lA12 GLN 66 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.32 1q8lA12 GLN 66 HG3 -0.04 0.19 0.15 -0.04 2.39 2.64 1q8lA12 GLN 66 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1q8lA12 GLN 66 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1q8lA12 ILE 67 H -0.06 0.31 -0.34 -0.55 8.25 7.62 1q8lA12 ILE 67 HA -0.13 0.01 0.38 -0.75 4.18 3.69 1q8lA12 ILE 67 HB -0.04 0.27 0.12 -0.04 1.89 2.19 1q8lA12 ILE 67 HG12 -0.09 -0.07 0.03 -0.04 1.49 1.32 1q8lA12 ILE 67 HG13 -0.06 0.11 0.11 -0.04 1.21 1.32 1q8lA12 ILE 67 HG23 -0.04 0.04 -0.03 -0.04 0.93 0.86 1q8lA12 ILE 67 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 1q8lA12 GLU 68 H -0.04 0.20 -0.58 -0.55 8.60 7.63 1q8lA12 GLU 68 HA 0.00 0.09 0.15 -0.75 4.29 3.78 1q8lA12 GLU 68 HB2 -0.03 0.18 0.12 -0.04 2.09 2.32 1q8lA12 GLU 68 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.86 1q8lA12 GLU 68 HG2 -0.09 -0.07 0.15 -0.04 2.34 2.29 1q8lA12 GLU 68 HG3 -0.05 0.23 0.08 -0.04 2.34 2.56 1q8lA12 ALA 69 H -0.03 0.28 -0.24 -0.55 8.40 7.86 1q8lA12 ALA 69 HA -0.01 0.06 0.49 -0.75 4.34 4.13 1q8lA12 ALA 69 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1q8lA12 MET 70 H -0.04 0.45 -0.15 -0.55 8.47 8.19 1q8lA12 MET 70 HA -0.02 0.07 0.45 -0.75 4.52 4.26 1q8lA12 MET 70 HB2 -0.10 -0.05 0.09 -0.04 2.15 2.05 1q8lA12 MET 70 HB3 -0.08 0.01 0.08 -0.04 2.03 2.00 1q8lA12 MET 70 HG2 -0.22 -0.10 0.01 -0.04 2.63 2.28 1q8lA12 MET 70 HG3 -0.11 0.06 0.06 -0.04 2.56 2.53 1q8lA12 MET 70 HE3 -1.34 -0.04 -0.05 -0.04 2.10 0.63 1q8lA12 GLY 71 H 0.04 0.09 -0.85 -0.55 8.43 7.15 1q8lA12 GLY 71 HA2 0.08 0.04 0.19 -0.51 4.01 3.81 1q8lA12 GLY 71 HA3 0.16 0.14 0.79 -0.51 4.01 4.59 1q8lA12 PHE 72 H 0.19 0.41 0.09 -0.55 8.34 8.48 1q8lA12 PHE 72 HA -0.05 0.15 0.90 -0.75 4.62 4.86 1q8lA12 PHE 72 HB2 -0.05 0.05 0.16 -0.04 3.15 3.26 1q8lA12 PHE 72 HB3 -0.07 -0.11 0.07 -0.04 3.06 2.91 1q8lA12 PHE 72 HD2 -0.02 -0.10 -0.35 -0.04 7.28 6.77 1q8lA12 PHE 72 HE2 0.01 -0.07 -0.04 -0.04 7.38 7.24 1q8lA12 PHE 72 HZ 0.05 -0.07 0.22 -0.04 7.32 7.49 1q8lA12 PRO 73 HA -0.15 0.00 0.47 -0.51 4.44 4.26 1q8lA12 PRO 73 HB2 -0.67 -0.01 -0.04 -0.04 2.28 1.51 1q8lA12 PRO 73 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 1q8lA12 PRO 73 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1q8lA12 PRO 73 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1q8lA12 PRO 73 HD2 -0.03 0.10 0.33 -0.04 3.68 4.03 1q8lA12 PRO 73 HD3 0.01 0.21 -0.17 -0.04 3.65 3.67 1q8lA12 ALA 74 H -0.23 0.15 0.08 -0.55 8.40 7.85 1q8lA12 ALA 74 HA -0.32 0.24 0.56 -0.75 4.34 4.07 1q8lA12 ALA 74 HB3 -0.08 0.01 -0.06 -0.04 1.41 1.24 1q8lA12 PHE 75 H -0.69 0.64 0.03 -0.55 8.34 7.76 1q8lA12 PHE 75 HA 0.00 -0.01 0.42 -0.75 4.62 4.28 1q8lA12 PHE 75 HB2 0.00 -0.01 0.25 -0.04 3.15 3.35 1q8lA12 PHE 75 HB3 -0.00 0.03 0.08 -0.04 3.06 3.13 1q8lA12 PHE 75 HD2 0.00 0.03 -0.00 -0.04 7.28 7.27 1q8lA12 PHE 75 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1q8lA12 PHE 75 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 1q8lA12 VAL 76 H 0.07 0.15 0.34 -0.55 8.24 8.26 1q8lA12 VAL 76 HA 0.04 0.00 0.54 -0.75 4.13 3.95 1q8lA12 VAL 76 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 1q8lA12 VAL 76 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1q8lA12 VAL 76 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 1q8lA12 LYS 77 H 0.01 0.29 0.38 -0.55 8.42 8.54 1q8lA12 LYS 77 HA -0.04 0.13 0.77 -0.75 4.32 4.43 1q8lA12 LYS 77 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 1q8lA12 LYS 77 HB3 -0.08 -0.09 -0.01 -0.04 1.79 1.58 1q8lA12 LYS 77 HG2 0.02 0.03 -0.08 -0.04 1.46 1.38 1q8lA12 LYS 77 HG3 0.05 0.15 -0.48 -0.04 1.46 1.14 1q8lA12 LYS 77 HD2 0.06 -0.03 -0.18 -0.04 1.69 1.50 1q8lA12 LYS 77 HD3 0.04 -0.05 -0.08 -0.04 1.68 1.55 1q8lA12 LYS 77 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1q8lA12 LYS 77 HE3 0.10 0.09 -0.04 -0.04 2.99 3.09 1q8lA12 LYS 78 H -0.03 0.25 0.31 -0.55 8.42 8.39 1q8lA12 LYS 78 HA -0.37 -0.03 0.45 -0.75 4.32 3.62 1q8lA12 LYS 78 HB2 0.09 -0.02 0.11 -0.04 1.87 2.01 1q8lA12 LYS 78 HB3 0.04 -0.08 0.28 -0.04 1.79 1.98 1q8lA12 LYS 78 HG2 0.22 -0.05 -0.08 -0.04 1.46 1.51 1q8lA12 LYS 78 HG3 0.15 0.10 -0.25 -0.04 1.46 1.42 1q8lA12 LYS 78 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.60 1q8lA12 LYS 78 HD3 0.01 0.01 -0.46 -0.04 1.68 1.19 1q8lA12 LYS 78 HE2 0.13 -0.05 -0.08 -0.04 2.99 2.95 1q8lA12 LYS 78 HE3 0.08 0.10 0.05 -0.04 2.99 3.18 1q8lA12 GLN 79 H -0.19 0.02 0.23 -0.55 8.47 7.98 1q8lA12 GLN 79 HA -0.02 0.09 0.52 -0.75 4.36 4.19 1q8lA12 GLN 79 HB2 -0.03 0.08 -0.19 -0.04 2.15 1.97 1q8lA12 GLN 79 HB3 -0.06 0.04 -0.11 -0.04 2.02 1.85 1q8lA12 GLN 79 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1q8lA12 GLN 79 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 1q8lA12 GLN 79 HE21 -0.01 0.01 -0.13 -0.04 6.97 6.80 1q8lA12 GLN 79 HE22 -0.01 -0.04 -0.15 -0.04 7.69 7.44 1q8lA12 PRO 80 HA -0.02 0.22 0.61 -0.51 4.44 4.74 1q8lA12 PRO 80 HB2 -0.02 0.02 0.14 -0.04 2.28 2.38 1q8lA12 PRO 80 HB3 -0.03 0.11 0.11 -0.04 2.02 2.17 1q8lA12 PRO 80 HG2 -0.10 -0.25 0.23 -0.04 2.03 1.88 1q8lA12 PRO 80 HG3 -0.06 0.15 0.14 -0.04 2.03 2.22 1q8lA12 PRO 80 HD2 -0.23 -0.09 0.29 -0.04 3.68 3.62 1q8lA12 PRO 80 HD3 -0.11 0.33 0.27 -0.04 3.65 4.09 1q8lA12 LYS 81 H -0.04 -0.06 0.16 -0.55 8.42 7.92 1q8lA12 LYS 81 HA 0.14 0.11 0.32 -0.75 4.32 4.13 1q8lA12 LYS 81 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 1q8lA12 LYS 81 HB3 0.05 0.22 0.02 -0.04 1.79 2.03 1q8lA12 LYS 81 HG2 0.02 -0.13 -0.28 -0.04 1.46 1.03 1q8lA12 LYS 81 HG3 0.05 0.02 -0.19 -0.04 1.46 1.29 1q8lA12 LYS 81 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 1q8lA12 LYS 81 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 1q8lA12 LYS 81 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 1q8lA12 LYS 81 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1q8lA12 TYR 82 H -0.19 0.01 0.14 -0.55 8.29 7.70 1q8lA12 TYR 82 HA 0.01 -0.01 0.30 -0.75 4.56 4.11 1q8lA12 TYR 82 HB2 0.01 0.21 -0.13 -0.04 3.06 3.10 1q8lA12 TYR 82 HB3 0.01 0.03 0.12 -0.04 2.98 3.10 1q8lA12 TYR 82 HD2 0.01 -0.00 -0.19 -0.04 7.15 6.93 1q8lA12 TYR 82 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1q8lA12 LEU 83 H -0.01 -0.08 0.00 -0.55 8.37 7.74 1q8lA12 LEU 83 HA 0.04 0.22 0.61 -0.75 4.35 4.47 1q8lA12 LEU 83 HB2 -0.00 -0.12 0.14 -0.04 1.64 1.62 1q8lA12 LEU 83 HB3 0.01 0.09 -0.01 -0.04 1.64 1.69 1q8lA12 LEU 83 HG 0.02 -0.19 -0.18 -0.04 1.64 1.24 1q8lA12 LEU 83 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1q8lA12 LEU 83 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 1q8lA12 LYS 84 H -0.01 -0.03 0.03 -0.55 8.42 7.85 1q8lA12 LYS 84 HA -0.01 0.04 0.17 -0.75 4.32 3.77 1q8lA12 LYS 84 HB2 0.03 0.23 -0.27 -0.04 1.87 1.82 1q8lA12 LYS 84 HB3 0.01 0.02 0.01 -0.04 1.79 1.80 1q8lA12 LYS 84 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1q8lA12 LYS 84 HG3 0.00 -0.19 -0.25 -0.04 1.46 0.98 1q8lA12 LYS 84 HD2 0.04 0.02 -0.07 -0.04 1.69 1.65 1q8lA12 LYS 84 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.59 1q8lA12 LYS 84 HE2 0.07 0.08 -0.16 -0.04 2.99 2.94 1q8lA12 LYS 84 HE3 0.13 -0.00 -0.09 -0.04 2.99 2.98