============================================================================= 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 3.248 18.399 7.290 -99.200 -91.000 TYR 53 0.840 -2.910 -9.679 0.692 -99.200 -91.000 HIS 56 0.900 -4.839 -19.030 2.054 -99.200 -91.000 PHE 72 1.000 -1.497 8.936 5.738 -99.200 -91.000 PHE 75 1.000 -6.679 7.207 -4.752 -99.200 -91.000 TYR 82 0.840 -1.531 2.486 -19.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q8lA5 GLY 1 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 1q8lA5 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.60 1q8lA5 SER 2 H -0.01 0.28 0.14 -0.55 8.46 8.33 1q8lA5 SER 2 HA -0.01 0.08 0.70 -0.75 4.49 4.51 1q8lA5 SER 2 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1q8lA5 SER 2 HB3 -0.01 -0.08 0.05 -0.04 3.93 3.85 1q8lA5 MET 3 H -0.02 0.06 0.12 -0.55 8.47 8.08 1q8lA5 MET 3 HA -0.02 -0.04 0.31 -0.75 4.52 4.02 1q8lA5 MET 3 HB2 -0.01 0.26 -0.10 -0.04 2.15 2.26 1q8lA5 MET 3 HB3 -0.01 -0.16 0.08 -0.04 2.03 1.90 1q8lA5 MET 3 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 1q8lA5 MET 3 HG3 -0.02 -0.06 -0.22 -0.04 2.56 2.22 1q8lA5 MET 3 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.01 1q8lA5 ALA 4 H -0.01 -0.01 0.05 -0.55 8.40 7.89 1q8lA5 ALA 4 HA -0.00 0.24 0.67 -0.75 4.34 4.50 1q8lA5 ALA 4 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 1q8lA5 GLN 5 H 0.00 -0.03 0.11 -0.55 8.47 8.01 1q8lA5 GLN 5 HA -0.00 0.14 0.57 -0.75 4.36 4.31 1q8lA5 GLN 5 HB2 -0.00 0.16 -0.10 -0.04 2.15 2.17 1q8lA5 GLN 5 HB3 0.00 -0.16 0.06 -0.04 2.02 1.87 1q8lA5 GLN 5 HG2 -0.00 0.22 -0.13 -0.04 2.40 2.45 1q8lA5 GLN 5 HG3 -0.00 0.00 0.09 -0.04 2.39 2.44 1q8lA5 GLN 5 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 1q8lA5 GLN 5 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1q8lA5 ALA 6 H 0.00 0.04 0.16 -0.55 8.40 8.06 1q8lA5 ALA 6 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1q8lA5 ALA 6 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1q8lA5 GLY 7 H 0.01 -0.15 0.24 -0.55 8.43 7.99 1q8lA5 GLY 7 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1q8lA5 GLY 7 HA3 -0.01 0.15 0.57 -0.51 4.01 4.21 1q8lA5 GLU 8 H -0.01 -0.19 0.25 -0.55 8.60 8.10 1q8lA5 GLU 8 HA -0.09 -0.07 0.53 -0.75 4.29 3.91 1q8lA5 GLU 8 HB2 -0.12 0.16 0.14 -0.04 2.09 2.23 1q8lA5 GLU 8 HB3 -0.04 -0.08 -0.00 -0.04 1.99 1.83 1q8lA5 GLU 8 HG2 -0.03 -0.08 -0.60 -0.04 2.34 1.59 1q8lA5 GLU 8 HG3 -0.06 0.13 -0.17 -0.04 2.34 2.20 1q8lA5 VAL 9 H -0.29 0.59 0.47 -0.55 8.24 8.46 1q8lA5 VAL 9 HA -0.15 0.20 0.92 -0.75 4.13 4.35 1q8lA5 VAL 9 HB -0.27 -0.05 0.08 -0.04 2.12 1.85 1q8lA5 VAL 9 HG13 -0.15 -0.01 -0.05 -0.04 0.97 0.72 1q8lA5 VAL 9 HG23 -1.07 -0.00 0.09 -0.04 0.95 -0.08 1q8lA5 VAL 10 H -0.10 0.16 0.07 -0.55 8.24 7.82 1q8lA5 VAL 10 HA -0.05 0.25 0.78 -0.75 4.13 4.36 1q8lA5 VAL 10 HB -0.02 0.04 0.04 -0.04 2.12 2.15 1q8lA5 VAL 10 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 1q8lA5 VAL 10 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 1q8lA5 LEU 11 H -0.01 0.17 -0.05 -0.55 8.37 7.93 1q8lA5 LEU 11 HA 0.03 -0.02 0.38 -0.75 4.35 3.98 1q8lA5 LEU 11 HB2 0.18 0.05 0.12 -0.04 1.64 1.95 1q8lA5 LEU 11 HB3 0.09 0.01 -0.08 -0.04 1.64 1.62 1q8lA5 LEU 11 HG 0.06 0.06 0.00 -0.04 1.64 1.72 1q8lA5 LEU 11 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1q8lA5 LEU 11 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1q8lA5 LYS 12 H 0.03 0.08 0.13 -0.55 8.42 8.11 1q8lA5 LYS 12 HA 0.03 0.17 0.54 -0.75 4.32 4.31 1q8lA5 LYS 12 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 1q8lA5 LYS 12 HB3 0.04 -0.10 -0.05 -0.04 1.79 1.63 1q8lA5 LYS 12 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.35 1q8lA5 LYS 12 HG3 0.04 0.05 -0.21 -0.04 1.46 1.30 1q8lA5 LYS 12 HD2 0.02 0.09 -0.12 -0.04 1.69 1.64 1q8lA5 LYS 12 HD3 0.03 0.03 -0.12 -0.04 1.68 1.57 1q8lA5 LYS 12 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1q8lA5 LYS 12 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1q8lA5 MET 13 H 0.04 0.60 0.26 -0.55 8.47 8.82 1q8lA5 MET 13 HA 0.05 -0.09 0.35 -0.75 4.52 4.08 1q8lA5 MET 13 HB2 0.03 -0.08 -0.04 -0.04 2.15 2.02 1q8lA5 MET 13 HB3 0.03 0.12 0.21 -0.04 2.03 2.34 1q8lA5 MET 13 HG2 0.02 0.01 -0.20 -0.04 2.63 2.41 1q8lA5 MET 13 HG3 0.01 -0.07 -0.21 -0.04 2.56 2.25 1q8lA5 MET 13 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 1q8lA5 LYS 14 H 0.08 0.15 -0.15 -0.55 8.42 7.95 1q8lA5 LYS 14 HA 0.09 0.22 0.85 -0.75 4.32 4.73 1q8lA5 LYS 14 HB2 0.11 0.04 0.05 -0.04 1.87 2.04 1q8lA5 LYS 14 HB3 0.25 -0.13 0.35 -0.04 1.79 2.22 1q8lA5 LYS 14 HG2 0.09 0.07 0.07 -0.04 1.46 1.64 1q8lA5 LYS 14 HG3 0.09 -0.09 0.05 -0.04 1.46 1.48 1q8lA5 LYS 14 HD2 0.28 -0.20 0.01 -0.04 1.69 1.75 1q8lA5 LYS 14 HD3 0.15 0.43 -0.11 -0.04 1.68 2.10 1q8lA5 LYS 14 HE2 0.09 -0.13 -0.06 -0.04 2.99 2.85 1q8lA5 LYS 14 HE3 0.06 0.11 0.00 -0.04 2.99 3.12 1q8lA5 VAL 15 H 0.07 0.34 -0.03 -0.55 8.24 8.06 1q8lA5 VAL 15 HA 0.02 0.07 0.57 -0.75 4.13 4.02 1q8lA5 VAL 15 HB 0.06 0.28 0.15 -0.04 2.12 2.57 1q8lA5 VAL 15 HG13 0.19 -0.08 -0.22 -0.04 0.97 0.82 1q8lA5 VAL 15 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.87 1q8lA5 GLU 16 H 0.09 0.22 0.12 -0.55 8.60 8.48 1q8lA5 GLU 16 HA 0.10 0.15 0.83 -0.75 4.29 4.62 1q8lA5 GLU 16 HB2 0.10 0.11 0.06 -0.04 2.09 2.32 1q8lA5 GLU 16 HB3 -0.02 -0.04 0.21 -0.04 1.99 2.10 1q8lA5 GLU 16 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 1q8lA5 GLU 16 HG3 -0.06 -0.29 -0.14 -0.04 2.34 1.81 1q8lA5 GLY 17 H 0.03 0.21 0.07 -0.55 8.43 8.19 1q8lA5 GLY 17 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1q8lA5 GLY 17 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 1q8lA5 MET 18 H -0.20 -0.01 -1.04 -0.55 8.47 6.67 1q8lA5 MET 18 HA -0.33 0.07 0.29 -0.75 4.52 3.79 1q8lA5 MET 18 HB2 -1.25 0.01 -0.22 -0.04 2.15 0.64 1q8lA5 MET 18 HB3 -0.33 0.12 -0.45 -0.04 2.03 1.33 1q8lA5 MET 18 HG2 -0.20 -0.28 -0.14 -0.04 2.63 1.96 1q8lA5 MET 18 HG3 -0.31 0.01 0.10 -0.04 2.56 2.32 1q8lA5 MET 18 HE3 -0.27 0.03 -0.03 -0.04 2.10 1.79 1q8lA5 THR 19 H -0.16 0.14 0.08 -0.55 8.28 7.80 1q8lA5 THR 19 HA -0.09 0.07 0.36 -0.75 4.39 3.97 1q8lA5 THR 19 HB -0.07 0.04 0.02 -0.04 4.32 4.26 1q8lA5 THR 19 HG23 -0.06 0.01 0.06 -0.04 1.22 1.19 1q8lA5 CYS 20 H -0.13 0.00 -0.05 -0.55 8.50 7.77 1q8lA5 CYS 20 HA -0.27 0.09 0.51 -0.75 4.58 4.16 1q8lA5 CYS 20 HB2 -0.06 0.03 0.05 -0.04 2.97 2.96 1q8lA5 CYS 20 HB3 -0.08 -0.01 0.10 -0.04 2.97 2.94 1q8lA5 HIS 21 H -0.06 0.12 0.06 -0.55 8.41 7.98 1q8lA5 HIS 21 HA -0.01 0.15 0.64 -0.75 4.63 4.66 1q8lA5 HIS 21 HB2 0.02 -0.05 -0.02 -0.04 3.26 3.18 1q8lA5 HIS 21 HB3 0.03 0.01 0.06 -0.04 3.20 3.26 1q8lA5 HIS 21 HD2 0.00 -0.06 -0.15 -0.04 6.97 6.71 1q8lA5 HIS 21 HE1 0.00 -0.04 0.03 -0.04 7.75 7.69 1q8lA5 SER 22 H 0.13 0.09 0.15 -0.55 8.46 8.29 1q8lA5 SER 22 HA 0.23 0.14 0.43 -0.75 4.49 4.54 1q8lA5 SER 22 HB2 0.30 -0.22 0.10 -0.04 3.95 4.09 1q8lA5 SER 22 HB3 0.14 0.20 0.13 -0.04 3.93 4.36 1q8lA5 CYS 23 H 0.52 0.16 0.08 -0.55 8.50 8.71 1q8lA5 CYS 23 HA 0.07 0.12 0.54 -0.75 4.58 4.56 1q8lA5 CYS 23 HB2 0.12 0.05 0.02 -0.04 2.97 3.12 1q8lA5 CYS 23 HB3 0.03 -0.05 0.19 -0.04 2.97 3.09 1q8lA5 THR 24 H 0.06 0.20 0.07 -0.55 8.28 8.07 1q8lA5 THR 24 HA -0.25 0.11 0.42 -0.75 4.39 3.91 1q8lA5 THR 24 HB -0.04 0.05 0.07 -0.04 4.32 4.36 1q8lA5 THR 24 HG23 0.09 0.01 0.02 -0.04 1.22 1.30 1q8lA5 SER 25 H -0.03 0.08 -0.71 -0.55 8.46 7.25 1q8lA5 SER 25 HA -0.02 0.08 0.35 -0.75 4.49 4.14 1q8lA5 SER 25 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.95 1q8lA5 SER 25 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1q8lA5 THR 26 H -0.08 0.37 -0.24 -0.55 8.28 7.78 1q8lA5 THR 26 HA -0.05 0.10 0.44 -0.75 4.39 4.12 1q8lA5 THR 26 HB -0.07 0.03 -0.00 -0.04 4.32 4.23 1q8lA5 THR 26 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 1q8lA5 ILE 27 H -0.14 0.10 -0.24 -0.55 8.25 7.43 1q8lA5 ILE 27 HA -0.10 0.05 0.35 -0.75 4.18 3.73 1q8lA5 ILE 27 HB -0.12 0.15 0.14 -0.04 1.89 2.02 1q8lA5 ILE 27 HG12 -0.22 0.03 0.02 -0.04 1.49 1.28 1q8lA5 ILE 27 HG13 -0.30 -0.04 0.06 -0.04 1.21 0.89 1q8lA5 ILE 27 HG23 -0.08 0.00 -0.05 -0.04 0.93 0.76 1q8lA5 ILE 27 HD13 -0.36 0.00 0.02 -0.04 0.88 0.50 1q8lA5 GLU 28 H -0.06 0.39 -0.38 -0.55 8.60 8.00 1q8lA5 GLU 28 HA -0.03 0.02 0.33 -0.75 4.29 3.86 1q8lA5 GLU 28 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 1q8lA5 GLU 28 HB3 -0.03 0.11 0.17 -0.04 1.99 2.20 1q8lA5 GLU 28 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.12 1q8lA5 GLU 28 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1q8lA5 GLY 29 H -0.04 0.35 -0.06 -0.55 8.43 8.14 1q8lA5 GLY 29 HA2 -0.03 0.05 0.36 -0.51 4.01 3.89 1q8lA5 GLY 29 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1q8lA5 LYS 30 H -0.05 0.29 -0.58 -0.55 8.42 7.53 1q8lA5 LYS 30 HA -0.04 0.06 0.43 -0.75 4.32 4.02 1q8lA5 LYS 30 HB2 -0.06 0.06 0.03 -0.04 1.87 1.86 1q8lA5 LYS 30 HB3 -0.07 0.04 0.14 -0.04 1.79 1.86 1q8lA5 LYS 30 HG2 -0.06 -0.04 -0.07 -0.04 1.46 1.25 1q8lA5 LYS 30 HG3 -0.06 -0.01 -0.27 -0.04 1.46 1.08 1q8lA5 LYS 30 HD2 -0.04 0.02 0.06 -0.04 1.69 1.68 1q8lA5 LYS 30 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 1q8lA5 LYS 30 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1q8lA5 LYS 30 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1q8lA5 ILE 31 H -0.05 0.56 -0.09 -0.55 8.25 8.13 1q8lA5 ILE 31 HA -0.07 0.03 0.46 -0.75 4.18 3.84 1q8lA5 ILE 31 HB -0.04 0.16 0.15 -0.04 1.89 2.12 1q8lA5 ILE 31 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.30 1q8lA5 ILE 31 HG13 -0.06 0.10 0.08 -0.04 1.21 1.29 1q8lA5 ILE 31 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1q8lA5 ILE 31 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1q8lA5 GLY 32 H -0.04 0.39 -0.22 -0.55 8.43 8.01 1q8lA5 GLY 32 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 1q8lA5 GLY 32 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1q8lA5 LYS 33 H -0.04 0.15 -0.88 -0.55 8.42 7.10 1q8lA5 LYS 33 HA -0.02 0.07 0.55 -0.75 4.32 4.16 1q8lA5 LYS 33 HB2 -0.03 0.10 0.07 -0.04 1.87 1.97 1q8lA5 LYS 33 HB3 -0.04 0.18 0.08 -0.04 1.79 1.97 1q8lA5 LYS 33 HG2 -0.03 -0.05 0.10 -0.04 1.46 1.44 1q8lA5 LYS 33 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.48 1q8lA5 LYS 33 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1q8lA5 LYS 33 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1q8lA5 LYS 33 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1q8lA5 LYS 33 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 1q8lA5 LEU 34 H -0.05 0.38 -0.48 -0.55 8.37 7.68 1q8lA5 LEU 34 HA -0.06 0.02 0.65 -0.75 4.35 4.21 1q8lA5 LEU 34 HB2 -0.10 0.18 0.16 -0.04 1.64 1.85 1q8lA5 LEU 34 HB3 -0.13 -0.04 -0.06 -0.04 1.64 1.37 1q8lA5 LEU 34 HG -0.08 0.19 0.11 -0.04 1.64 1.83 1q8lA5 LEU 34 HD13 -0.15 -0.05 -0.00 -0.04 0.93 0.70 1q8lA5 LEU 34 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1q8lA5 GLN 35 H -0.04 0.13 0.16 -0.55 8.47 8.18 1q8lA5 GLN 35 HA -0.01 0.08 0.48 -0.75 4.36 4.15 1q8lA5 GLN 35 HB2 -0.01 0.00 0.10 -0.04 2.15 2.19 1q8lA5 GLN 35 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1q8lA5 GLN 35 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 1q8lA5 GLN 35 HG3 -0.01 0.00 0.02 -0.04 2.39 2.37 1q8lA5 GLN 35 HE21 -0.02 0.35 -0.03 -0.04 6.97 7.23 1q8lA5 GLN 35 HE22 -0.01 -0.05 -0.14 -0.04 7.69 7.45 1q8lA5 GLY 36 H 0.00 0.16 0.19 -0.55 8.43 8.24 1q8lA5 GLY 36 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 1q8lA5 GLY 36 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 1q8lA5 VAL 37 H -0.00 0.16 -0.09 -0.55 8.24 7.77 1q8lA5 VAL 37 HA 0.11 -0.05 0.91 -0.75 4.13 4.34 1q8lA5 VAL 37 HB -0.02 0.20 0.08 -0.04 2.12 2.34 1q8lA5 VAL 37 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1q8lA5 VAL 37 HG23 -0.11 -0.02 -0.22 -0.04 0.95 0.55 1q8lA5 GLN 38 H 0.10 0.33 0.43 -0.55 8.47 8.78 1q8lA5 GLN 38 HA 0.03 0.12 0.72 -0.75 4.36 4.48 1q8lA5 GLN 38 HB2 0.03 -0.04 -0.04 -0.04 2.15 2.06 1q8lA5 GLN 38 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1q8lA5 GLN 38 HG2 0.01 0.00 -0.06 -0.04 2.40 2.32 1q8lA5 GLN 38 HG3 0.02 0.06 -0.06 -0.04 2.39 2.36 1q8lA5 GLN 38 HE21 0.04 0.01 -0.70 -0.04 6.97 6.27 1q8lA5 GLN 38 HE22 0.04 -0.10 0.14 -0.04 7.69 7.73 1q8lA5 ARG 39 H 0.04 0.09 0.21 -0.55 8.46 8.25 1q8lA5 ARG 39 HA 0.02 0.20 0.78 -0.75 4.34 4.58 1q8lA5 ARG 39 HB2 0.01 -0.01 0.07 -0.04 1.90 1.94 1q8lA5 ARG 39 HB3 0.02 -0.03 0.10 -0.04 1.80 1.86 1q8lA5 ARG 39 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 1q8lA5 ARG 39 HG3 0.02 -0.05 -0.03 -0.04 1.67 1.56 1q8lA5 ARG 39 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1q8lA5 ARG 39 HD3 0.01 0.02 0.00 -0.04 3.22 3.20 1q8lA5 ILE 40 H 0.01 0.21 0.07 -0.55 8.25 8.00 1q8lA5 ILE 40 HA 0.02 -0.03 0.58 -0.75 4.18 4.01 1q8lA5 ILE 40 HB 0.01 0.17 -0.23 -0.04 1.89 1.80 1q8lA5 ILE 40 HG12 -0.00 -0.04 -0.27 -0.04 1.49 1.13 1q8lA5 ILE 40 HG13 -0.00 -0.05 -0.06 -0.04 1.21 1.05 1q8lA5 ILE 40 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1q8lA5 ILE 40 HD13 -0.02 0.04 -0.19 -0.04 0.88 0.67 1q8lA5 LYS 41 H 0.02 0.20 -0.05 -0.55 8.42 8.04 1q8lA5 LYS 41 HA 0.01 0.06 0.56 -0.75 4.32 4.19 1q8lA5 LYS 41 HB2 0.01 0.08 -0.06 -0.04 1.87 1.86 1q8lA5 LYS 41 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 1q8lA5 LYS 41 HG2 0.01 0.02 -0.11 -0.04 1.46 1.35 1q8lA5 LYS 41 HG3 0.01 -0.20 -0.39 -0.04 1.46 0.84 1q8lA5 LYS 41 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 1q8lA5 LYS 41 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 1q8lA5 LYS 41 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1q8lA5 LYS 41 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 1q8lA5 VAL 42 H 0.01 0.15 0.12 -0.55 8.24 7.97 1q8lA5 VAL 42 HA 0.02 0.19 0.84 -0.75 4.13 4.43 1q8lA5 VAL 42 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 1q8lA5 VAL 42 HG13 0.02 0.04 -0.25 -0.04 0.97 0.74 1q8lA5 VAL 42 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.73 1q8lA5 SER 43 H 0.02 0.43 0.00 -0.55 8.46 8.37 1q8lA5 SER 43 HA 0.02 0.08 0.69 -0.75 4.49 4.52 1q8lA5 SER 43 HB2 0.02 0.02 -0.13 -0.04 3.95 3.81 1q8lA5 SER 43 HB3 0.02 0.18 0.01 -0.04 3.93 4.10 1q8lA5 LEU 44 H 0.02 0.11 0.07 -0.55 8.37 8.03 1q8lA5 LEU 44 HA 0.03 0.04 0.36 -0.75 4.35 4.02 1q8lA5 LEU 44 HB2 0.02 0.08 0.13 -0.04 1.64 1.83 1q8lA5 LEU 44 HB3 0.02 -0.15 0.22 -0.04 1.64 1.69 1q8lA5 LEU 44 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1q8lA5 LEU 44 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1q8lA5 LEU 44 HD23 0.01 0.02 0.04 -0.04 0.89 0.93 1q8lA5 ASP 45 H 0.03 0.10 0.11 -0.55 8.40 8.09 1q8lA5 ASP 45 HA 0.03 0.01 0.33 -0.75 4.63 4.24 1q8lA5 ASP 45 HB2 0.04 0.18 -0.06 -0.04 2.71 2.83 1q8lA5 ASP 45 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 1q8lA5 ASN 46 H 0.04 -0.06 -0.14 -0.55 8.53 7.82 1q8lA5 ASN 46 HA 0.06 -0.12 0.25 -0.75 4.76 4.19 1q8lA5 ASN 46 HB2 0.08 0.30 0.04 -0.04 2.88 3.26 1q8lA5 ASN 46 HB3 0.08 -0.10 0.07 -0.04 2.79 2.80 1q8lA5 ASN 46 HD21 0.03 0.03 -0.04 -0.04 7.03 7.00 1q8lA5 ASN 46 HD22 0.04 -0.17 -0.34 -0.04 7.74 7.22 1q8lA5 GLN 47 H 0.06 -0.04 -0.08 -0.55 8.47 7.85 1q8lA5 GLN 47 HA 0.04 0.05 0.25 -0.75 4.36 3.95 1q8lA5 GLN 47 HB2 0.08 -0.09 -0.11 -0.04 2.15 1.99 1q8lA5 GLN 47 HB3 0.08 0.10 -0.21 -0.04 2.02 1.95 1q8lA5 GLN 47 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 1q8lA5 GLN 47 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 1q8lA5 GLN 47 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1q8lA5 GLN 47 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1q8lA5 GLU 48 H 0.04 0.50 -0.30 -0.55 8.60 8.30 1q8lA5 GLU 48 HA 0.05 0.21 0.78 -0.75 4.29 4.58 1q8lA5 GLU 48 HB2 0.05 0.13 0.03 -0.04 2.09 2.26 1q8lA5 GLU 48 HB3 0.03 -0.13 -0.07 -0.04 1.99 1.79 1q8lA5 GLU 48 HG2 0.03 -0.09 -0.11 -0.04 2.34 2.13 1q8lA5 GLU 48 HG3 0.03 -0.13 -0.15 -0.04 2.34 2.05 1q8lA5 ALA 49 H 0.04 0.44 0.43 -0.55 8.40 8.76 1q8lA5 ALA 49 HA 0.02 -0.01 0.69 -0.75 4.34 4.29 1q8lA5 ALA 49 HB3 0.01 -0.04 0.05 -0.04 1.41 1.40 1q8lA5 THR 50 H 0.02 0.57 0.19 -0.55 8.28 8.52 1q8lA5 THR 50 HA 0.04 0.32 0.83 -0.75 4.39 4.82 1q8lA5 THR 50 HB 0.02 0.00 0.10 -0.04 4.32 4.40 1q8lA5 THR 50 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.02 1q8lA5 ILE 51 H 0.06 0.16 -0.05 -0.55 8.25 7.87 1q8lA5 ILE 51 HA 0.06 -0.01 0.48 -0.75 4.18 3.95 1q8lA5 ILE 51 HB 0.11 -0.07 0.05 -0.04 1.89 1.94 1q8lA5 ILE 51 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 1q8lA5 ILE 51 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 1q8lA5 ILE 51 HG23 0.08 0.04 -0.08 -0.04 0.93 0.93 1q8lA5 ILE 51 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.75 1q8lA5 VAL 52 H 0.08 0.48 0.18 -0.55 8.24 8.44 1q8lA5 VAL 52 HA 0.00 0.28 1.07 -0.75 4.13 4.73 1q8lA5 VAL 52 HB 0.03 -0.24 0.24 -0.04 2.12 2.10 1q8lA5 VAL 52 HG13 -0.03 0.03 0.00 -0.04 0.97 0.93 1q8lA5 VAL 52 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1q8lA5 TYR 53 H -0.23 0.58 0.40 -0.55 8.29 8.49 1q8lA5 TYR 53 HA -0.03 -0.07 0.72 -0.75 4.56 4.42 1q8lA5 TYR 53 HB2 -0.05 0.32 0.20 -0.04 3.06 3.48 1q8lA5 TYR 53 HB3 -0.03 0.10 -0.08 -0.04 2.98 2.93 1q8lA5 TYR 53 HD2 -0.05 0.16 -0.45 -0.04 7.15 6.77 1q8lA5 TYR 53 HE2 -0.03 0.07 0.03 -0.04 6.85 6.88 1q8lA5 GLN 54 H 0.07 0.58 0.34 -0.55 8.47 8.91 1q8lA5 GLN 54 HA -0.14 0.03 0.92 -0.75 4.36 4.42 1q8lA5 GLN 54 HB2 -0.27 -0.05 0.15 -0.04 2.15 1.94 1q8lA5 GLN 54 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1q8lA5 GLN 54 HG2 -0.11 0.35 0.40 -0.04 2.40 2.99 1q8lA5 GLN 54 HG3 -0.76 -0.16 0.11 -0.04 2.39 1.54 1q8lA5 GLN 54 HE21 0.01 0.19 -0.13 -0.04 6.97 7.00 1q8lA5 GLN 54 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1q8lA5 PRO 55 HA 0.13 0.25 0.28 -0.51 4.44 4.60 1q8lA5 PRO 55 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1q8lA5 PRO 55 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 1q8lA5 PRO 55 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1q8lA5 PRO 55 HG3 -0.07 0.09 0.06 -0.04 2.03 2.07 1q8lA5 PRO 55 HD2 -0.07 0.03 0.32 -0.04 3.68 3.92 1q8lA5 PRO 55 HD3 -0.17 0.15 0.41 -0.04 3.65 4.00 1q8lA5 HIS 56 H -0.10 0.05 -0.08 -0.55 8.41 7.73 1q8lA5 HIS 56 HA 0.03 0.07 0.32 -0.75 4.63 4.30 1q8lA5 HIS 56 HB2 0.01 0.06 0.04 -0.04 3.26 3.33 1q8lA5 HIS 56 HB3 0.01 -0.05 0.10 -0.04 3.20 3.22 1q8lA5 HIS 56 HD2 0.02 0.09 -0.37 -0.04 6.97 6.67 1q8lA5 HIS 56 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1q8lA5 LEU 57 H -0.45 0.14 -0.37 -0.55 8.37 7.14 1q8lA5 LEU 57 HA 0.14 0.06 0.53 -0.75 4.35 4.32 1q8lA5 LEU 57 HB2 -0.17 0.01 0.20 -0.04 1.64 1.64 1q8lA5 LEU 57 HB3 -0.02 0.13 -0.01 -0.04 1.64 1.70 1q8lA5 LEU 57 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 1q8lA5 LEU 57 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1q8lA5 LEU 57 HD23 0.24 -0.01 0.01 -0.04 0.89 1.08 1q8lA5 ILE 58 H -0.01 0.27 0.00 -0.55 8.25 7.96 1q8lA5 ILE 58 HA 0.01 0.06 0.39 -0.75 4.18 3.89 1q8lA5 ILE 58 HB -0.02 0.19 -0.07 -0.04 1.89 1.95 1q8lA5 ILE 58 HG12 -0.08 -0.07 -0.26 -0.04 1.49 1.05 1q8lA5 ILE 58 HG13 -0.03 -0.05 0.11 -0.04 1.21 1.21 1q8lA5 ILE 58 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.56 1q8lA5 ILE 58 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.75 1q8lA5 SER 59 H -0.00 0.20 0.12 -0.55 8.46 8.23 1q8lA5 SER 59 HA 0.21 0.14 0.90 -0.75 4.49 4.99 1q8lA5 SER 59 HB2 0.03 0.02 0.20 -0.04 3.95 4.16 1q8lA5 SER 59 HB3 0.07 -0.08 0.10 -0.04 3.93 3.97 1q8lA5 VAL 60 H -0.34 0.30 0.09 -0.55 8.24 7.74 1q8lA5 VAL 60 HA -0.21 0.14 0.41 -0.75 4.13 3.71 1q8lA5 VAL 60 HB -0.42 -0.00 0.00 -0.04 2.12 1.66 1q8lA5 VAL 60 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.75 1q8lA5 VAL 60 HG23 -1.13 0.05 -0.09 -0.04 0.95 -0.26 1q8lA5 GLU 61 H 0.05 0.05 -0.43 -0.55 8.60 7.73 1q8lA5 GLU 61 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1q8lA5 GLU 61 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 1q8lA5 GLU 61 HB3 0.04 0.03 0.00 -0.04 1.99 2.02 1q8lA5 GLU 61 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1q8lA5 GLU 61 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1q8lA5 GLU 62 H -0.01 0.29 -0.31 -0.55 8.60 8.02 1q8lA5 GLU 62 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1q8lA5 GLU 62 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 1q8lA5 GLU 62 HB3 -0.03 0.13 0.14 -0.04 1.99 2.19 1q8lA5 GLU 62 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.14 1q8lA5 GLU 62 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1q8lA5 MET 63 H -0.05 0.13 -0.29 -0.55 8.47 7.71 1q8lA5 MET 63 HA -0.05 0.06 0.40 -0.75 4.52 4.17 1q8lA5 MET 63 HB2 -0.09 0.17 0.13 -0.04 2.15 2.32 1q8lA5 MET 63 HB3 -0.07 -0.00 0.04 -0.04 2.03 1.95 1q8lA5 MET 63 HG2 -0.09 -0.01 0.07 -0.04 2.63 2.57 1q8lA5 MET 63 HG3 -0.11 0.04 -0.00 -0.04 2.56 2.45 1q8lA5 MET 63 HE3 -0.04 0.01 -0.16 -0.04 2.10 1.87 1q8lA5 LYS 64 H -0.03 0.31 -0.51 -0.55 8.42 7.63 1q8lA5 LYS 64 HA -0.04 0.03 0.50 -0.75 4.32 4.06 1q8lA5 LYS 64 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 1q8lA5 LYS 64 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.72 1q8lA5 LYS 64 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1q8lA5 LYS 64 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1q8lA5 LYS 64 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1q8lA5 LYS 64 HD3 -0.04 0.11 -0.09 -0.04 1.68 1.62 1q8lA5 LYS 64 HE2 0.02 -0.08 -0.26 -0.04 2.99 2.63 1q8lA5 LYS 64 HE3 0.03 -0.06 -0.23 -0.04 2.99 2.69 1q8lA5 LYS 65 H -0.02 0.38 -0.28 -0.55 8.42 7.94 1q8lA5 LYS 65 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1q8lA5 LYS 65 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 1q8lA5 LYS 65 HB3 -0.02 0.21 0.16 -0.04 1.79 2.10 1q8lA5 LYS 65 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1q8lA5 LYS 65 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1q8lA5 LYS 65 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 1q8lA5 LYS 65 HD3 -0.01 -0.02 -0.49 -0.04 1.68 1.12 1q8lA5 LYS 65 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1q8lA5 LYS 65 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1q8lA5 GLN 66 H -0.03 0.30 -0.42 -0.55 8.47 7.78 1q8lA5 GLN 66 HA -0.02 0.06 0.45 -0.75 4.36 4.10 1q8lA5 GLN 66 HB2 -0.04 0.19 0.10 -0.04 2.15 2.36 1q8lA5 GLN 66 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1q8lA5 GLN 66 HG2 -0.03 0.15 0.15 -0.04 2.40 2.63 1q8lA5 GLN 66 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1q8lA5 GLN 66 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1q8lA5 GLN 66 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1q8lA5 ILE 67 H -0.04 0.34 -0.23 -0.55 8.25 7.76 1q8lA5 ILE 67 HA -0.08 0.00 0.42 -0.75 4.18 3.77 1q8lA5 ILE 67 HB -0.04 0.22 0.20 -0.04 1.89 2.22 1q8lA5 ILE 67 HG12 -0.11 -0.08 0.03 -0.04 1.49 1.29 1q8lA5 ILE 67 HG13 -0.06 0.19 0.11 -0.04 1.21 1.41 1q8lA5 ILE 67 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.85 1q8lA5 ILE 67 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 1q8lA5 GLU 68 H -0.02 0.33 -0.45 -0.55 8.60 7.92 1q8lA5 GLU 68 HA 0.02 0.07 0.25 -0.75 4.29 3.88 1q8lA5 GLU 68 HB2 -0.03 0.11 0.14 -0.04 2.09 2.28 1q8lA5 GLU 68 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 1q8lA5 GLU 68 HG2 -0.11 -0.19 0.17 -0.04 2.34 2.17 1q8lA5 GLU 68 HG3 -0.05 0.14 0.05 -0.04 2.34 2.44 1q8lA5 ALA 69 H 0.00 0.20 -0.39 -0.55 8.40 7.67 1q8lA5 ALA 69 HA 0.01 0.07 0.54 -0.75 4.34 4.20 1q8lA5 ALA 69 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1q8lA5 MET 70 H 0.04 0.43 -0.12 -0.55 8.47 8.27 1q8lA5 MET 70 HA 0.05 0.08 0.45 -0.75 4.52 4.34 1q8lA5 MET 70 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 1q8lA5 MET 70 HB3 0.01 0.01 0.09 -0.04 2.03 2.10 1q8lA5 MET 70 HG2 0.03 0.10 0.13 -0.04 2.63 2.85 1q8lA5 MET 70 HG3 0.18 -0.03 -0.14 -0.04 2.56 2.54 1q8lA5 MET 70 HE3 -0.81 -0.02 -0.06 -0.04 2.10 1.16 1q8lA5 GLY 71 H 0.11 0.07 -0.83 -0.55 8.43 7.23 1q8lA5 GLY 71 HA2 0.02 0.05 0.17 -0.51 4.01 3.74 1q8lA5 GLY 71 HA3 0.04 0.13 0.80 -0.51 4.01 4.47 1q8lA5 PHE 72 H 0.30 0.38 0.09 -0.55 8.34 8.55 1q8lA5 PHE 72 HA -0.03 0.13 0.90 -0.75 4.62 4.86 1q8lA5 PHE 72 HB2 -0.04 0.10 0.16 -0.04 3.15 3.34 1q8lA5 PHE 72 HB3 -0.03 -0.05 0.08 -0.04 3.06 3.02 1q8lA5 PHE 72 HD2 -0.01 0.05 -0.20 -0.04 7.28 7.08 1q8lA5 PHE 72 HE2 0.01 -0.07 -0.07 -0.04 7.38 7.21 1q8lA5 PHE 72 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1q8lA5 PRO 73 HA -0.20 0.02 0.49 -0.51 4.44 4.23 1q8lA5 PRO 73 HB2 -0.37 0.03 -0.03 -0.04 2.28 1.87 1q8lA5 PRO 73 HB3 -0.26 0.04 0.06 -0.04 2.02 1.81 1q8lA5 PRO 73 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1q8lA5 PRO 73 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1q8lA5 PRO 73 HD2 -0.09 0.07 0.25 -0.04 3.68 3.86 1q8lA5 PRO 73 HD3 -0.05 0.17 -0.25 -0.04 3.65 3.48 1q8lA5 ALA 74 H -0.35 0.14 0.10 -0.55 8.40 7.75 1q8lA5 ALA 74 HA -0.18 0.25 0.62 -0.75 4.34 4.28 1q8lA5 ALA 74 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.27 1q8lA5 PHE 75 H -0.14 0.73 -0.01 -0.55 8.34 8.37 1q8lA5 PHE 75 HA 0.02 0.06 0.59 -0.75 4.62 4.54 1q8lA5 PHE 75 HB2 0.02 0.11 0.27 -0.04 3.15 3.52 1q8lA5 PHE 75 HB3 0.02 -0.01 0.08 -0.04 3.06 3.11 1q8lA5 PHE 75 HD2 0.02 0.15 -0.00 -0.04 7.28 7.41 1q8lA5 PHE 75 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 1q8lA5 PHE 75 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1q8lA5 VAL 76 H 0.06 0.31 0.09 -0.55 8.24 8.16 1q8lA5 VAL 76 HA 0.07 0.31 0.44 -0.75 4.13 4.19 1q8lA5 VAL 76 HB 0.04 0.01 0.17 -0.04 2.12 2.30 1q8lA5 VAL 76 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 1q8lA5 VAL 76 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 1q8lA5 LYS 77 H 0.10 0.64 -0.10 -0.55 8.42 8.50 1q8lA5 LYS 77 HA 0.06 0.11 0.74 -0.75 4.32 4.47 1q8lA5 LYS 77 HB2 0.09 -0.05 -0.08 -0.04 1.87 1.79 1q8lA5 LYS 77 HB3 0.08 0.09 0.17 -0.04 1.79 2.08 1q8lA5 LYS 77 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.40 1q8lA5 LYS 77 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.41 1q8lA5 LYS 77 HD2 0.03 -0.04 0.00 -0.04 1.69 1.65 1q8lA5 LYS 77 HD3 0.03 0.05 0.07 -0.04 1.68 1.79 1q8lA5 LYS 77 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.94 1q8lA5 LYS 77 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1q8lA5 LYS 78 H 0.04 0.22 -0.11 -0.55 8.42 8.00 1q8lA5 LYS 78 HA 0.02 0.08 0.49 -0.75 4.32 4.16 1q8lA5 LYS 78 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 1q8lA5 LYS 78 HB3 0.02 -0.16 0.16 -0.04 1.79 1.77 1q8lA5 LYS 78 HG2 0.02 0.02 0.16 -0.04 1.46 1.61 1q8lA5 LYS 78 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1q8lA5 LYS 78 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.56 1q8lA5 LYS 78 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.56 1q8lA5 LYS 78 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1q8lA5 LYS 78 HE3 0.03 -0.00 0.06 -0.04 2.99 3.04 1q8lA5 GLN 79 H 0.02 0.38 0.25 -0.55 8.47 8.58 1q8lA5 GLN 79 HA 0.01 0.16 0.77 -0.75 4.36 4.54 1q8lA5 GLN 79 HB2 0.04 0.03 -0.19 -0.04 2.15 1.99 1q8lA5 GLN 79 HB3 0.04 0.18 0.07 -0.04 2.02 2.27 1q8lA5 GLN 79 HG2 0.01 -0.38 -0.13 -0.04 2.40 1.86 1q8lA5 GLN 79 HG3 0.03 0.06 0.05 -0.04 2.39 2.49 1q8lA5 GLN 79 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 1q8lA5 GLN 79 HE22 0.08 0.01 0.01 -0.04 7.69 7.75 1q8lA5 PRO 80 HA -0.04 0.09 0.41 -0.51 4.44 4.40 1q8lA5 PRO 80 HB2 -0.05 0.05 -0.04 -0.04 2.28 2.19 1q8lA5 PRO 80 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1q8lA5 PRO 80 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 1q8lA5 PRO 80 HG3 -0.02 0.06 0.02 -0.04 2.03 2.06 1q8lA5 PRO 80 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1q8lA5 PRO 80 HD3 -0.01 0.19 -0.04 -0.04 3.65 3.75 1q8lA5 LYS 81 H -0.07 0.03 -0.41 -0.55 8.42 7.42 1q8lA5 LYS 81 HA -0.34 0.08 0.40 -0.75 4.32 3.71 1q8lA5 LYS 81 HB2 0.00 -0.03 0.06 -0.04 1.87 1.85 1q8lA5 LYS 81 HB3 -0.24 0.03 -0.01 -0.04 1.79 1.53 1q8lA5 LYS 81 HG2 -0.08 0.03 -0.00 -0.04 1.46 1.36 1q8lA5 LYS 81 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.36 1q8lA5 LYS 81 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 1q8lA5 LYS 81 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 1q8lA5 LYS 81 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1q8lA5 LYS 81 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1q8lA5 TYR 82 H -0.00 0.10 -0.20 -0.55 8.29 7.64 1q8lA5 TYR 82 HA -0.00 0.10 0.64 -0.75 4.56 4.54 1q8lA5 TYR 82 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 1q8lA5 TYR 82 HB3 -0.01 0.02 0.01 -0.04 2.98 2.97 1q8lA5 TYR 82 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.02 1q8lA5 TYR 82 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 1q8lA5 LEU 83 H 0.04 0.11 -0.15 -0.55 8.37 7.83 1q8lA5 LEU 83 HA 0.05 0.06 0.48 -0.75 4.35 4.19 1q8lA5 LEU 83 HB2 0.04 0.14 -0.03 -0.04 1.64 1.75 1q8lA5 LEU 83 HB3 0.02 -0.14 0.12 -0.04 1.64 1.60 1q8lA5 LEU 83 HG 0.04 0.08 0.12 -0.04 1.64 1.85 1q8lA5 LEU 83 HD13 0.05 0.00 -0.23 -0.04 0.93 0.71 1q8lA5 LEU 83 HD23 0.05 -0.02 0.16 -0.04 0.89 1.03 1q8lA5 LYS 84 H 0.02 0.25 0.01 -0.55 8.42 8.14 1q8lA5 LYS 84 HA 0.02 0.09 0.25 -0.75 4.32 3.93 1q8lA5 LYS 84 HB2 0.03 0.19 -0.26 -0.04 1.87 1.80 1q8lA5 LYS 84 HB3 0.03 0.02 -0.12 -0.04 1.79 1.68 1q8lA5 LYS 84 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1q8lA5 LYS 84 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 1q8lA5 LYS 84 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1q8lA5 LYS 84 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1q8lA5 LYS 84 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1q8lA5 LYS 84 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.82