============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 50 0.840 1.062 3.881 7.592 -99.200 -91.000 TYR 69 0.840 -2.114 -5.837 -6.221 -99.200 -91.000 HIS 70 0.900 -3.321 -11.084 1.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq6A20 MET 1 HA 0.00 -0.09 0.16 -0.75 4.52 3.84 1oq6A20 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1oq6A20 MET 1 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 1oq6A20 MET 1 HG2 0.00 0.06 -0.13 -0.04 2.63 2.52 1oq6A20 MET 1 HG3 0.00 -0.04 -0.04 -0.04 2.56 2.44 1oq6A20 MET 1 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.04 1oq6A20 LEU 2 H 0.00 0.04 0.04 -0.55 8.37 7.90 1oq6A20 LEU 2 HA 0.01 0.11 0.65 -0.75 4.35 4.36 1oq6A20 LEU 2 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1oq6A20 LEU 2 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 1oq6A20 LEU 2 HG 0.00 0.00 0.09 -0.04 1.64 1.69 1oq6A20 LEU 2 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1oq6A20 LEU 2 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1oq6A20 SER 3 H 0.01 0.07 0.09 -0.55 8.46 8.09 1oq6A20 SER 3 HA 0.02 -0.08 0.44 -0.75 4.49 4.11 1oq6A20 SER 3 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1oq6A20 SER 3 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 1oq6A20 GLU 4 H 0.01 -0.04 0.18 -0.55 8.60 8.21 1oq6A20 GLU 4 HA 0.00 0.15 0.58 -0.75 4.29 4.27 1oq6A20 GLU 4 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1oq6A20 GLU 4 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 1oq6A20 GLU 4 HG2 -0.00 0.01 0.10 -0.04 2.34 2.40 1oq6A20 GLU 4 HG3 0.00 0.11 0.03 -0.04 2.34 2.44 1oq6A20 GLN 5 H -0.02 0.28 0.22 -0.55 8.47 8.40 1oq6A20 GLN 5 HA -0.01 0.26 0.54 -0.75 4.36 4.39 1oq6A20 GLN 5 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.08 1oq6A20 GLN 5 HB3 -0.03 -0.04 -0.07 -0.04 2.02 1.85 1oq6A20 GLN 5 HG2 0.01 0.16 -0.51 -0.04 2.40 2.02 1oq6A20 GLN 5 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.19 1oq6A20 GLN 5 HE21 0.02 0.13 -0.34 -0.04 6.97 6.74 1oq6A20 GLN 5 HE22 0.04 -0.00 -0.24 -0.04 7.69 7.46 1oq6A20 LYS 6 H -0.15 0.75 0.40 -0.55 8.42 8.87 1oq6A20 LYS 6 HA -0.10 0.10 0.28 -0.75 4.32 3.84 1oq6A20 LYS 6 HB2 -0.21 -0.02 0.03 -0.04 1.87 1.63 1oq6A20 LYS 6 HB3 -0.15 -0.03 0.08 -0.04 1.79 1.65 1oq6A20 LYS 6 HG2 -0.06 0.07 0.28 -0.04 1.46 1.70 1oq6A20 LYS 6 HG3 -0.06 -0.01 -0.16 -0.04 1.46 1.19 1oq6A20 LYS 6 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 1oq6A20 LYS 6 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1oq6A20 LYS 6 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 1oq6A20 LYS 6 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1oq6A20 GLU 7 H -0.12 0.21 0.07 -0.55 8.60 8.22 1oq6A20 GLU 7 HA -0.12 0.22 0.75 -0.75 4.29 4.38 1oq6A20 GLU 7 HB2 -0.05 0.02 0.18 -0.04 2.09 2.19 1oq6A20 GLU 7 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.93 1oq6A20 GLU 7 HG2 -0.04 0.04 -0.07 -0.04 2.34 2.23 1oq6A20 GLU 7 HG3 -0.06 -0.01 -0.27 -0.04 2.34 1.96 1oq6A20 ILE 8 H -0.19 0.38 0.25 -0.55 8.25 8.14 1oq6A20 ILE 8 HA -0.06 0.13 0.55 -0.75 4.18 4.03 1oq6A20 ILE 8 HB -0.00 -0.00 0.08 -0.04 1.89 1.93 1oq6A20 ILE 8 HG12 -0.07 -0.01 -0.06 -0.04 1.49 1.32 1oq6A20 ILE 8 HG13 -0.13 0.04 -0.07 -0.04 1.21 1.00 1oq6A20 ILE 8 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 1oq6A20 ILE 8 HD13 -0.77 -0.02 -0.22 -0.04 0.88 -0.17 1oq6A20 ALA 9 H -0.00 0.23 0.22 -0.55 8.40 8.30 1oq6A20 ALA 9 HA 0.01 0.32 0.96 -0.75 4.34 4.88 1oq6A20 ALA 9 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1oq6A20 MET 10 H 0.02 0.54 0.36 -0.55 8.47 8.85 1oq6A20 MET 10 HA 0.01 0.06 0.52 -0.75 4.52 4.35 1oq6A20 MET 10 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 1oq6A20 MET 10 HB3 0.02 0.08 0.10 -0.04 2.03 2.19 1oq6A20 MET 10 HG2 0.03 -0.01 -0.11 -0.04 2.63 2.50 1oq6A20 MET 10 HG3 0.03 0.00 -0.14 -0.04 2.56 2.42 1oq6A20 MET 10 HE3 0.07 0.00 -0.32 -0.04 2.10 1.81 1oq6A20 GLN 11 H 0.00 0.45 0.38 -0.55 8.47 8.76 1oq6A20 GLN 11 HA 0.01 0.22 0.87 -0.75 4.36 4.71 1oq6A20 GLN 11 HB2 -0.01 -0.03 0.14 -0.04 2.15 2.21 1oq6A20 GLN 11 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 1oq6A20 GLN 11 HG2 0.00 -0.09 -0.03 -0.04 2.40 2.24 1oq6A20 GLN 11 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1oq6A20 GLN 11 HE21 0.00 -0.09 0.12 -0.04 6.97 6.96 1oq6A20 GLN 11 HE22 0.01 0.38 0.19 -0.04 7.69 8.23 1oq6A20 VAL 12 H 0.03 0.33 0.25 -0.55 8.24 8.29 1oq6A20 VAL 12 HA 0.07 0.16 0.89 -0.75 4.13 4.50 1oq6A20 VAL 12 HB 0.09 -0.00 -0.05 -0.04 2.12 2.12 1oq6A20 VAL 12 HG13 0.26 0.02 -0.03 -0.04 0.97 1.18 1oq6A20 VAL 12 HG23 0.05 0.01 -0.28 -0.04 0.95 0.68 1oq6A20 SER 13 H 0.12 0.81 0.20 -0.55 8.46 9.04 1oq6A20 SER 13 HA -0.01 0.08 0.26 -0.75 4.49 4.07 1oq6A20 SER 13 HB2 -0.03 0.12 -0.16 -0.04 3.95 3.85 1oq6A20 SER 13 HB3 -0.03 -0.02 -0.28 -0.04 3.93 3.55 1oq6A20 GLY 14 H -0.05 0.13 0.07 -0.55 8.43 8.03 1oq6A20 GLY 14 HA2 -0.12 0.04 0.35 -0.51 4.01 3.77 1oq6A20 GLY 14 HA3 -0.15 0.09 0.46 -0.51 4.01 3.90 1oq6A20 MET 15 H -0.17 0.21 0.10 -0.55 8.47 8.06 1oq6A20 MET 15 HA -0.46 0.17 0.75 -0.75 4.52 4.22 1oq6A20 MET 15 HB2 0.07 -0.12 -0.09 -0.04 2.15 1.97 1oq6A20 MET 15 HB3 -0.20 0.12 -0.41 -0.04 2.03 1.49 1oq6A20 MET 15 HG2 0.04 0.02 -0.26 -0.04 2.63 2.39 1oq6A20 MET 15 HG3 -0.06 -0.08 -0.17 -0.04 2.56 2.21 1oq6A20 MET 15 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1oq6A20 THR 16 H 0.00 0.06 0.17 -0.55 8.28 7.96 1oq6A20 THR 16 HA -0.01 0.21 0.82 -0.75 4.39 4.66 1oq6A20 THR 16 HB 0.02 0.01 0.05 -0.04 4.32 4.35 1oq6A20 THR 16 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1oq6A20 CYS 17 H 0.06 0.07 0.27 -0.55 8.50 8.36 1oq6A20 CYS 17 HA 0.03 0.26 0.78 -0.75 4.58 4.90 1oq6A20 CYS 17 HB2 0.02 0.01 0.03 -0.04 2.97 3.00 1oq6A20 CYS 17 HB3 0.02 0.20 -0.13 -0.04 2.97 3.01 1oq6A20 ALA 18 H 0.03 0.29 0.11 -0.55 8.40 8.28 1oq6A20 ALA 18 HA 0.05 0.04 0.22 -0.75 4.34 3.89 1oq6A20 ALA 18 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1oq6A20 ALA 19 H 0.05 0.31 -0.54 -0.55 8.40 7.67 1oq6A20 ALA 19 HA 0.01 0.22 0.81 -0.75 4.34 4.63 1oq6A20 ALA 19 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1oq6A20 CYS 20 H 0.07 0.20 0.25 -0.55 8.50 8.47 1oq6A20 CYS 20 HA 0.03 0.13 0.31 -0.75 4.58 4.30 1oq6A20 CYS 20 HB2 0.25 -0.04 0.25 -0.04 2.97 3.39 1oq6A20 CYS 20 HB3 0.20 0.17 0.14 -0.04 2.97 3.44 1oq6A20 ALA 21 H 0.08 0.16 -0.06 -0.55 8.40 8.04 1oq6A20 ALA 21 HA -0.46 0.12 0.36 -0.75 4.34 3.61 1oq6A20 ALA 21 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1oq6A20 ALA 22 H -0.03 0.32 -0.63 -0.55 8.40 7.51 1oq6A20 ALA 22 HA -0.04 -0.01 0.58 -0.75 4.34 4.11 1oq6A20 ALA 22 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1oq6A20 ARG 23 H -0.04 0.26 -0.07 -0.55 8.46 8.06 1oq6A20 ARG 23 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1oq6A20 ARG 23 HB2 -0.03 0.13 0.21 -0.04 1.90 2.16 1oq6A20 ARG 23 HB3 -0.02 0.03 0.05 -0.04 1.80 1.81 1oq6A20 ARG 23 HG2 -0.01 0.02 0.05 -0.04 1.67 1.70 1oq6A20 ARG 23 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1oq6A20 ARG 23 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1oq6A20 ARG 23 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1oq6A20 ILE 24 H -0.18 0.50 -0.13 -0.55 8.25 7.89 1oq6A20 ILE 24 HA -0.10 0.10 0.37 -0.75 4.18 3.79 1oq6A20 ILE 24 HB -0.19 0.02 -0.02 -0.04 1.89 1.66 1oq6A20 ILE 24 HG12 -0.37 0.09 0.12 -0.04 1.49 1.30 1oq6A20 ILE 24 HG13 -0.21 -0.01 -0.14 -0.04 1.21 0.80 1oq6A20 ILE 24 HG23 -0.44 0.04 -0.09 -0.04 0.93 0.40 1oq6A20 ILE 24 HD13 -0.88 -0.01 -0.06 -0.04 0.88 -0.10 1oq6A20 GLU 25 H -0.13 0.39 -0.10 -0.55 8.60 8.21 1oq6A20 GLU 25 HA -0.04 -0.02 0.26 -0.75 4.29 3.73 1oq6A20 GLU 25 HB2 -0.05 0.16 0.16 -0.04 2.09 2.31 1oq6A20 GLU 25 HB3 -0.03 -0.01 -0.19 -0.04 1.99 1.73 1oq6A20 GLU 25 HG2 -0.02 -0.09 -0.19 -0.04 2.34 1.99 1oq6A20 GLU 25 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.19 1oq6A20 LYS 26 H -0.04 0.61 -0.29 -0.55 8.42 8.14 1oq6A20 LYS 26 HA -0.02 0.03 0.43 -0.75 4.32 4.01 1oq6A20 LYS 26 HB2 -0.02 0.07 0.09 -0.04 1.87 1.96 1oq6A20 LYS 26 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1oq6A20 LYS 26 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.37 1oq6A20 LYS 26 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1oq6A20 LYS 26 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 1oq6A20 LYS 26 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 1oq6A20 LYS 26 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1oq6A20 LYS 26 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 1oq6A20 GLY 27 H -0.03 0.69 -0.00 -0.55 8.43 8.53 1oq6A20 GLY 27 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 1oq6A20 GLY 27 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1oq6A20 LEU 28 H -0.03 0.60 -0.24 -0.55 8.37 8.15 1oq6A20 LEU 28 HA -0.02 0.01 0.37 -0.75 4.35 3.96 1oq6A20 LEU 28 HB2 -0.04 0.02 -0.08 -0.04 1.64 1.50 1oq6A20 LEU 28 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 1oq6A20 LEU 28 HG -0.02 -0.07 -0.13 -0.04 1.64 1.37 1oq6A20 LEU 28 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.59 1oq6A20 LEU 28 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 1oq6A20 LYS 29 H -0.01 0.63 -0.14 -0.55 8.42 8.34 1oq6A20 LYS 29 HA 0.00 -0.09 0.13 -0.75 4.32 3.61 1oq6A20 LYS 29 HB2 -0.00 0.01 0.04 -0.04 1.87 1.87 1oq6A20 LYS 29 HB3 -0.00 0.15 0.00 -0.04 1.79 1.89 1oq6A20 LYS 29 HG2 0.01 0.12 -0.26 -0.04 1.46 1.29 1oq6A20 LYS 29 HG3 0.01 -0.23 -0.47 -0.04 1.46 0.74 1oq6A20 LYS 29 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1oq6A20 LYS 29 HD3 0.01 0.24 0.03 -0.04 1.68 1.92 1oq6A20 LYS 29 HE2 0.00 -0.14 0.04 -0.04 2.99 2.85 1oq6A20 LYS 29 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1oq6A20 ARG 30 H -0.01 0.22 -0.71 -0.55 8.46 7.41 1oq6A20 ARG 30 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1oq6A20 ARG 30 HB2 -0.01 0.14 0.11 -0.04 1.90 2.11 1oq6A20 ARG 30 HB3 -0.01 -0.05 -0.07 -0.04 1.80 1.64 1oq6A20 ARG 30 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.59 1oq6A20 ARG 30 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.67 1oq6A20 ARG 30 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1oq6A20 ARG 30 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1oq6A20 MET 31 H -0.01 0.54 -0.44 -0.55 8.47 8.00 1oq6A20 MET 31 HA -0.01 0.01 0.38 -0.75 4.52 4.14 1oq6A20 MET 31 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.05 1oq6A20 MET 31 HB3 -0.02 0.04 0.10 -0.04 2.03 2.11 1oq6A20 MET 31 HG2 -0.04 -0.01 -0.07 -0.04 2.63 2.47 1oq6A20 MET 31 HG3 -0.03 -0.04 -0.16 -0.04 2.56 2.30 1oq6A20 MET 31 HE3 -0.11 -0.04 -0.28 -0.04 2.10 1.63 1oq6A20 PRO 32 HA -0.01 0.12 0.56 -0.51 4.44 4.60 1oq6A20 PRO 32 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 1oq6A20 PRO 32 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1oq6A20 PRO 32 HG2 -0.02 -0.03 0.17 -0.04 2.03 2.11 1oq6A20 PRO 32 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 1oq6A20 PRO 32 HD2 -0.02 0.04 0.20 -0.04 3.68 3.85 1oq6A20 PRO 32 HD3 -0.01 0.17 0.21 -0.04 3.65 3.97 1oq6A20 GLY 33 H -0.00 0.32 0.18 -0.55 8.43 8.39 1oq6A20 GLY 33 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1oq6A20 GLY 33 HA3 -0.02 0.09 0.69 -0.51 4.01 4.26 1oq6A20 VAL 34 H -0.02 0.29 -0.24 -0.55 8.24 7.72 1oq6A20 VAL 34 HA 0.11 -0.08 0.83 -0.75 4.13 4.24 1oq6A20 VAL 34 HB -0.00 0.24 -0.04 -0.04 2.12 2.27 1oq6A20 VAL 34 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.79 1oq6A20 VAL 34 HG23 -0.08 -0.05 -0.17 -0.04 0.95 0.61 1oq6A20 THR 35 H 0.08 0.47 0.51 -0.55 8.28 8.79 1oq6A20 THR 35 HA 0.02 0.19 0.88 -0.75 4.39 4.73 1oq6A20 THR 35 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 1oq6A20 THR 35 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1oq6A20 ASP 36 H 0.04 0.59 0.47 -0.55 8.40 8.95 1oq6A20 ASP 36 HA 0.01 0.23 0.57 -0.75 4.63 4.69 1oq6A20 ASP 36 HB2 0.01 0.02 -0.06 -0.04 2.71 2.64 1oq6A20 ASP 36 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 1oq6A20 ALA 37 H 0.01 0.29 0.17 -0.55 8.40 8.32 1oq6A20 ALA 37 HA 0.02 0.01 0.68 -0.75 4.34 4.30 1oq6A20 ALA 37 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1oq6A20 ASN 38 H 0.01 0.78 0.25 -0.55 8.53 9.02 1oq6A20 ASN 38 HA -0.00 0.09 0.84 -0.75 4.76 4.93 1oq6A20 ASN 38 HB2 -0.00 -0.02 -0.07 -0.04 2.88 2.76 1oq6A20 ASN 38 HB3 -0.00 0.06 -0.02 -0.04 2.79 2.79 1oq6A20 ASN 38 HD21 0.01 0.31 -0.01 -0.04 7.03 7.30 1oq6A20 ASN 38 HD22 0.00 -0.04 -0.31 -0.04 7.74 7.35 1oq6A20 VAL 39 H -0.01 0.18 0.15 -0.55 8.24 8.00 1oq6A20 VAL 39 HA -0.01 0.04 0.85 -0.75 4.13 4.26 1oq6A20 VAL 39 HB -0.04 0.13 0.04 -0.04 2.12 2.21 1oq6A20 VAL 39 HG13 -0.01 -0.05 -0.19 -0.04 0.97 0.67 1oq6A20 VAL 39 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 1oq6A20 ASN 40 H 0.01 0.61 0.29 -0.55 8.53 8.89 1oq6A20 ASN 40 HA 0.00 0.14 0.79 -0.75 4.76 4.94 1oq6A20 ASN 40 HB2 0.00 0.08 -0.16 -0.04 2.88 2.76 1oq6A20 ASN 40 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 1oq6A20 ASN 40 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 1oq6A20 ASN 40 HD22 0.00 0.03 -0.03 -0.04 7.74 7.69 1oq6A20 LEU 41 H 0.01 0.21 -0.25 -0.55 8.37 7.80 1oq6A20 LEU 41 HA 0.02 0.06 0.40 -0.75 4.35 4.08 1oq6A20 LEU 41 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 1oq6A20 LEU 41 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1oq6A20 LEU 41 HG 0.06 -0.07 -0.09 -0.04 1.64 1.50 1oq6A20 LEU 41 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1oq6A20 LEU 41 HD23 0.05 0.02 -0.22 -0.04 0.89 0.70 1oq6A20 ALA 42 H 0.01 0.08 -0.33 -0.55 8.40 7.61 1oq6A20 ALA 42 HA 0.01 0.08 0.46 -0.75 4.34 4.13 1oq6A20 ALA 42 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1oq6A20 THR 43 H 0.01 0.39 -0.33 -0.55 8.28 7.80 1oq6A20 THR 43 HA 0.01 0.21 0.76 -0.75 4.39 4.61 1oq6A20 THR 43 HB 0.00 -0.01 -0.02 -0.04 4.32 4.25 1oq6A20 THR 43 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1oq6A20 GLU 44 H 0.01 0.45 -0.35 -0.55 8.60 8.17 1oq6A20 GLU 44 HA 0.02 -0.03 0.33 -0.75 4.29 3.87 1oq6A20 GLU 44 HB2 0.01 0.02 -0.41 -0.04 2.09 1.67 1oq6A20 GLU 44 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 1oq6A20 GLU 44 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 1oq6A20 GLU 44 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1oq6A20 THR 45 H 0.01 0.40 -0.31 -0.55 8.28 7.83 1oq6A20 THR 45 HA 0.01 0.20 0.82 -0.75 4.39 4.67 1oq6A20 THR 45 HB 0.01 -0.05 -0.07 -0.04 4.32 4.17 1oq6A20 THR 45 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1oq6A20 VAL 46 H 0.02 0.74 0.36 -0.55 8.24 8.80 1oq6A20 VAL 46 HA 0.01 -0.09 0.88 -0.75 4.13 4.17 1oq6A20 VAL 46 HB 0.01 -0.04 -0.11 -0.04 2.12 1.94 1oq6A20 VAL 46 HG13 0.03 0.04 -0.18 -0.04 0.97 0.81 1oq6A20 VAL 46 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 1oq6A20 ASN 47 H 0.01 0.60 0.29 -0.55 8.53 8.88 1oq6A20 ASN 47 HA 0.02 0.35 0.92 -0.75 4.76 5.29 1oq6A20 ASN 47 HB2 0.00 0.05 0.10 -0.04 2.88 2.98 1oq6A20 ASN 47 HB3 -0.00 -0.02 -0.08 -0.04 2.79 2.64 1oq6A20 ASN 47 HD21 -0.01 0.53 -0.09 -0.04 7.03 7.41 1oq6A20 ASN 47 HD22 -0.01 -0.08 -0.13 -0.04 7.74 7.48 1oq6A20 VAL 48 H 0.04 0.43 0.17 -0.55 8.24 8.34 1oq6A20 VAL 48 HA 0.06 0.07 0.92 -0.75 4.13 4.44 1oq6A20 VAL 48 HB 0.25 0.06 -0.04 -0.04 2.12 2.35 1oq6A20 VAL 48 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 1oq6A20 VAL 48 HG23 0.21 -0.02 -0.07 -0.04 0.95 1.03 1oq6A20 ILE 49 H 0.06 0.72 0.18 -0.55 8.25 8.66 1oq6A20 ILE 49 HA -0.06 0.25 0.90 -0.75 4.18 4.52 1oq6A20 ILE 49 HB 0.02 -0.12 0.23 -0.04 1.89 1.99 1oq6A20 ILE 49 HG12 0.01 -0.05 -0.32 -0.04 1.49 1.09 1oq6A20 ILE 49 HG13 -0.00 0.03 -0.13 -0.04 1.21 1.07 1oq6A20 ILE 49 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.81 1oq6A20 ILE 49 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.53 1oq6A20 TYR 50 H -0.18 0.65 0.39 -0.55 8.29 8.61 1oq6A20 TYR 50 HA -0.00 0.13 1.04 -0.75 4.56 4.98 1oq6A20 TYR 50 HB2 -0.00 0.07 -0.10 -0.04 3.06 2.99 1oq6A20 TYR 50 HB3 -0.00 -0.03 -0.21 -0.04 2.98 2.70 1oq6A20 TYR 50 HD2 -0.00 -0.03 -0.57 -0.04 7.15 6.51 1oq6A20 TYR 50 HE2 0.00 -0.00 -0.23 -0.04 6.85 6.58 1oq6A20 ASP 51 H 0.20 0.57 0.26 -0.55 8.40 8.89 1oq6A20 ASP 51 HA 0.07 0.25 0.66 -0.75 4.63 4.86 1oq6A20 ASP 51 HB2 0.05 0.27 0.15 -0.04 2.71 3.14 1oq6A20 ASP 51 HB3 0.07 -0.01 0.32 -0.04 2.70 3.04 1oq6A20 PRO 52 HA 0.32 0.15 0.02 -0.51 4.44 4.42 1oq6A20 PRO 52 HB2 0.08 0.05 0.06 -0.04 2.28 2.42 1oq6A20 PRO 52 HB3 0.07 -0.03 -0.06 -0.04 2.02 1.96 1oq6A20 PRO 52 HG2 0.01 0.06 -0.14 -0.04 2.03 1.92 1oq6A20 PRO 52 HG3 -0.06 0.03 -0.08 -0.04 2.03 1.89 1oq6A20 PRO 52 HD2 0.02 0.06 -0.05 -0.04 3.68 3.66 1oq6A20 PRO 52 HD3 -0.07 0.28 0.07 -0.04 3.65 3.88 1oq6A20 ALA 53 H 0.07 -0.06 -0.64 -0.55 8.40 7.22 1oq6A20 ALA 53 HA 0.03 0.17 0.76 -0.75 4.34 4.55 1oq6A20 ALA 53 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1oq6A20 GLU 54 H 0.06 0.20 -0.03 -0.55 8.60 8.29 1oq6A20 GLU 54 HA 0.01 0.18 0.82 -0.75 4.29 4.55 1oq6A20 GLU 54 HB2 0.03 -0.07 0.14 -0.04 2.09 2.14 1oq6A20 GLU 54 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1oq6A20 GLU 54 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 1oq6A20 GLU 54 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1oq6A20 THR 55 H 0.05 0.48 0.28 -0.55 8.28 8.54 1oq6A20 THR 55 HA -0.08 0.11 0.70 -0.75 4.39 4.36 1oq6A20 THR 55 HB -0.60 -0.03 0.04 -0.04 4.32 3.69 1oq6A20 THR 55 HG23 -0.14 -0.01 -0.02 -0.04 1.22 1.02 1oq6A20 GLY 56 H -0.37 0.31 0.05 -0.55 8.43 7.87 1oq6A20 GLY 56 HA2 0.22 0.13 0.33 -0.51 4.01 4.17 1oq6A20 GLY 56 HA3 0.02 0.07 0.28 -0.51 4.01 3.88 1oq6A20 THR 57 H 0.00 0.17 0.13 -0.55 8.28 8.04 1oq6A20 THR 57 HA -0.01 0.14 0.47 -0.75 4.39 4.23 1oq6A20 THR 57 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1oq6A20 THR 57 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 1oq6A20 ALA 58 H -0.03 0.05 -0.08 -0.55 8.40 7.80 1oq6A20 ALA 58 HA -0.02 0.10 0.15 -0.75 4.34 3.82 1oq6A20 ALA 58 HB3 -0.03 0.05 0.04 -0.04 1.41 1.44 1oq6A20 ALA 59 H -0.09 0.08 -0.16 -0.55 8.40 7.69 1oq6A20 ALA 59 HA -0.04 0.12 0.40 -0.75 4.34 4.07 1oq6A20 ALA 59 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 1oq6A20 ILE 60 H -0.11 0.02 -0.42 -0.55 8.25 7.19 1oq6A20 ILE 60 HA -0.06 0.08 0.40 -0.75 4.18 3.84 1oq6A20 ILE 60 HB -0.11 0.07 0.11 -0.04 1.89 1.92 1oq6A20 ILE 60 HG12 -0.07 0.00 -0.06 -0.04 1.49 1.32 1oq6A20 ILE 60 HG13 -0.20 -0.04 -0.08 -0.04 1.21 0.85 1oq6A20 ILE 60 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1oq6A20 ILE 60 HD13 -0.30 0.04 -0.06 -0.04 0.88 0.51 1oq6A20 GLN 61 H -0.02 0.70 -0.05 -0.55 8.47 8.56 1oq6A20 GLN 61 HA 0.04 0.00 0.27 -0.75 4.36 3.92 1oq6A20 GLN 61 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 1oq6A20 GLN 61 HB3 0.03 0.04 -0.07 -0.04 2.02 1.97 1oq6A20 GLN 61 HG2 0.07 0.02 -0.02 -0.04 2.40 2.42 1oq6A20 GLN 61 HG3 0.10 -0.02 0.02 -0.04 2.39 2.44 1oq6A20 GLN 61 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.89 1oq6A20 GLN 61 HE22 0.05 0.03 -0.03 -0.04 7.69 7.69 1oq6A20 GLU 62 H -0.01 0.35 -0.27 -0.55 8.60 8.12 1oq6A20 GLU 62 HA -0.00 0.00 0.36 -0.75 4.29 3.90 1oq6A20 GLU 62 HB2 -0.02 0.15 0.19 -0.04 2.09 2.37 1oq6A20 GLU 62 HB3 -0.02 0.07 0.10 -0.04 1.99 2.10 1oq6A20 GLU 62 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1oq6A20 GLU 62 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1oq6A20 LYS 63 H -0.02 0.66 -0.07 -0.55 8.42 8.43 1oq6A20 LYS 63 HA -0.01 0.01 0.41 -0.75 4.32 3.98 1oq6A20 LYS 63 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 1oq6A20 LYS 63 HB3 -0.02 -0.03 -0.06 -0.04 1.79 1.63 1oq6A20 LYS 63 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 1oq6A20 LYS 63 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1oq6A20 LYS 63 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1oq6A20 LYS 63 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1oq6A20 LYS 63 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1oq6A20 LYS 63 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1oq6A20 ILE 64 H 0.01 0.70 -0.12 -0.55 8.25 8.29 1oq6A20 ILE 64 HA 0.04 -0.06 0.27 -0.75 4.18 3.67 1oq6A20 ILE 64 HB 0.05 0.12 0.15 -0.04 1.89 2.18 1oq6A20 ILE 64 HG12 0.01 0.06 -0.08 -0.04 1.49 1.44 1oq6A20 ILE 64 HG13 0.05 -0.10 -0.22 -0.04 1.21 0.90 1oq6A20 ILE 64 HG23 0.15 -0.03 -0.31 -0.04 0.93 0.70 1oq6A20 ILE 64 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.68 1oq6A20 GLU 65 H 0.03 0.62 -0.15 -0.55 8.60 8.56 1oq6A20 GLU 65 HA 0.00 0.10 0.49 -0.75 4.29 4.13 1oq6A20 GLU 65 HB2 -0.01 0.24 0.23 -0.04 2.09 2.51 1oq6A20 GLU 65 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.90 1oq6A20 GLU 65 HG2 -0.02 -0.00 0.09 -0.04 2.34 2.36 1oq6A20 GLU 65 HG3 -0.03 -0.07 0.01 -0.04 2.34 2.21 1oq6A20 LYS 66 H 0.01 0.52 0.01 -0.55 8.42 8.41 1oq6A20 LYS 66 HA 0.01 -0.01 0.37 -0.75 4.32 3.93 1oq6A20 LYS 66 HB2 0.00 0.05 0.16 -0.04 1.87 2.05 1oq6A20 LYS 66 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1oq6A20 LYS 66 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 1oq6A20 LYS 66 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1oq6A20 LYS 66 HD2 -0.00 0.20 0.01 -0.04 1.69 1.85 1oq6A20 LYS 66 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 1oq6A20 LYS 66 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1oq6A20 LYS 66 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 1oq6A20 LEU 67 H 0.02 0.68 -0.25 -0.55 8.37 8.28 1oq6A20 LEU 67 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 1oq6A20 LEU 67 HB2 0.02 0.10 0.05 -0.04 1.64 1.77 1oq6A20 LEU 67 HB3 -0.00 -0.15 0.02 -0.04 1.64 1.47 1oq6A20 LEU 67 HG -0.00 0.06 -0.05 -0.04 1.64 1.61 1oq6A20 LEU 67 HD13 -0.03 -0.04 -0.23 -0.04 0.93 0.58 1oq6A20 LEU 67 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 1oq6A20 GLY 68 H 0.06 0.45 -0.39 -0.55 8.43 8.01 1oq6A20 GLY 68 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 1oq6A20 GLY 68 HA3 0.08 -0.01 0.53 -0.51 4.01 4.09 1oq6A20 TYR 69 H 0.17 0.60 0.22 -0.55 8.29 8.72 1oq6A20 TYR 69 HA 0.03 0.29 0.91 -0.75 4.56 5.03 1oq6A20 TYR 69 HB2 0.02 -0.01 -0.11 -0.04 3.06 2.92 1oq6A20 TYR 69 HB3 0.04 -0.06 -0.05 -0.04 2.98 2.87 1oq6A20 TYR 69 HD2 0.02 0.10 -0.14 -0.04 7.15 7.09 1oq6A20 TYR 69 HE2 0.01 -0.12 -0.08 -0.04 6.85 6.63 1oq6A20 HIS 70 H 0.19 0.64 0.31 -0.55 8.41 9.01 1oq6A20 HIS 70 HA 0.07 0.13 0.46 -0.75 4.63 4.54 1oq6A20 HIS 70 HB2 -0.00 0.07 -0.26 -0.04 3.26 3.04 1oq6A20 HIS 70 HB3 -0.00 -0.12 -0.23 -0.04 3.20 2.81 1oq6A20 HIS 70 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 1oq6A20 HIS 70 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73 1oq6A20 VAL 71 H -0.14 0.33 0.14 -0.55 8.24 8.02 1oq6A20 VAL 71 HA 0.02 0.11 0.87 -0.75 4.13 4.37 1oq6A20 VAL 71 HB 0.06 -0.04 -0.04 -0.04 2.12 2.05 1oq6A20 VAL 71 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 1oq6A20 VAL 71 HG23 0.09 -0.01 -0.29 -0.04 0.95 0.70 1oq6A20 VAL 72 H -0.04 0.79 0.04 -0.55 8.24 8.48 1oq6A20 VAL 72 HA -0.13 0.16 0.78 -0.75 4.13 4.18 1oq6A20 VAL 72 HB -0.04 -0.05 -0.09 -0.04 2.12 1.90 1oq6A20 VAL 72 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1oq6A20 VAL 72 HG23 -0.10 0.03 -0.41 -0.04 0.95 0.43 1oq6A20 ILE 73 H -0.04 0.25 -0.00 -0.55 8.25 7.91 1oq6A20 ILE 73 HA -0.01 0.14 0.79 -0.75 4.18 4.36 1oq6A20 ILE 73 HB -0.01 0.03 0.15 -0.04 1.89 2.03 1oq6A20 ILE 73 HG12 -0.02 -0.01 -0.21 -0.04 1.49 1.21 1oq6A20 ILE 73 HG13 0.01 0.04 -0.05 -0.04 1.21 1.16 1oq6A20 ILE 73 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 1oq6A20 ILE 73 HD13 0.01 0.04 -0.17 -0.04 0.88 0.72 1oq6A20 GLU 74 H -0.01 0.26 -0.16 -0.55 8.60 8.14 1oq6A20 GLU 74 HA -0.01 0.13 0.45 -0.75 4.29 4.11 1oq6A20 GLU 74 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.02 1oq6A20 GLU 74 HB3 -0.01 0.06 0.01 -0.04 1.99 2.02 1oq6A20 GLU 74 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1oq6A20 GLU 74 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1oq6A20 GLY 75 H -0.00 0.02 -0.67 -0.55 8.43 7.22 1oq6A20 GLY 75 HA2 -0.00 0.16 0.66 -0.51 4.01 4.31 1oq6A20 GLY 75 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1oq6A20 ARG 76 H -0.00 0.24 -0.24 -0.55 8.46 7.90 1oq6A20 ARG 76 HA 0.01 0.12 0.47 -0.75 4.34 4.17 1oq6A20 ARG 76 HB2 0.00 0.12 0.09 -0.04 1.90 2.07 1oq6A20 ARG 76 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1oq6A20 ARG 76 HG2 0.01 0.01 0.06 -0.04 1.67 1.71 1oq6A20 ARG 76 HG3 0.01 -0.02 0.05 -0.04 1.67 1.66 1oq6A20 ARG 76 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1oq6A20 ARG 76 HD3 0.00 0.01 0.02 -0.04 3.22 3.21