============================================================================= 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 0.878 3.741 7.916 -99.200 -91.000 TYR 69 0.840 -2.168 -5.950 -6.310 -99.200 -91.000 HIS 70 0.900 -3.046 -11.365 1.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq6A17 MET 1 HA 0.00 -0.03 0.14 -0.75 4.52 3.88 1oq6A17 MET 1 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 1oq6A17 MET 1 HB3 0.00 -0.04 -0.15 -0.04 2.03 1.81 1oq6A17 MET 1 HG2 0.00 0.01 0.00 -0.04 2.63 2.60 1oq6A17 MET 1 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 1oq6A17 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1oq6A17 LEU 2 H 0.01 0.35 -0.05 -0.55 8.37 8.13 1oq6A17 LEU 2 HA 0.01 0.01 0.32 -0.75 4.35 3.93 1oq6A17 LEU 2 HB2 0.00 0.11 0.03 -0.04 1.64 1.74 1oq6A17 LEU 2 HB3 0.00 -0.01 0.10 -0.04 1.64 1.70 1oq6A17 LEU 2 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 1oq6A17 LEU 2 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1oq6A17 LEU 2 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1oq6A17 SER 3 H 0.01 0.10 0.02 -0.55 8.46 8.04 1oq6A17 SER 3 HA 0.02 -0.08 0.42 -0.75 4.49 4.09 1oq6A17 SER 3 HB2 0.02 0.18 0.29 -0.04 3.95 4.40 1oq6A17 SER 3 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1oq6A17 GLU 4 H 0.02 0.03 0.09 -0.55 8.60 8.19 1oq6A17 GLU 4 HA 0.01 0.15 0.69 -0.75 4.29 4.38 1oq6A17 GLU 4 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1oq6A17 GLU 4 HB3 0.00 0.06 0.02 -0.04 1.99 2.04 1oq6A17 GLU 4 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 1oq6A17 GLU 4 HG3 0.01 -0.02 0.00 -0.04 2.34 2.28 1oq6A17 GLN 5 H -0.00 0.25 0.20 -0.55 8.47 8.37 1oq6A17 GLN 5 HA 0.02 0.23 0.88 -0.75 4.36 4.73 1oq6A17 GLN 5 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.08 1oq6A17 GLN 5 HB3 -0.01 -0.02 -0.07 -0.04 2.02 1.88 1oq6A17 GLN 5 HG2 0.02 0.14 -0.35 -0.04 2.40 2.17 1oq6A17 GLN 5 HG3 0.01 0.03 -0.15 -0.04 2.39 2.24 1oq6A17 GLN 5 HE21 0.04 0.24 -0.55 -0.04 6.97 6.66 1oq6A17 GLN 5 HE22 0.05 0.14 -0.27 -0.04 7.69 7.57 1oq6A17 LYS 6 H -0.11 0.79 0.39 -0.55 8.42 8.93 1oq6A17 LYS 6 HA -0.09 0.11 0.54 -0.75 4.32 4.12 1oq6A17 LYS 6 HB2 -0.22 -0.05 -0.03 -0.04 1.87 1.53 1oq6A17 LYS 6 HB3 -0.15 0.03 0.05 -0.04 1.79 1.68 1oq6A17 LYS 6 HG2 -0.05 0.14 0.16 -0.04 1.46 1.67 1oq6A17 LYS 6 HG3 -0.04 -0.07 -0.43 -0.04 1.46 0.87 1oq6A17 LYS 6 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1oq6A17 LYS 6 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1oq6A17 LYS 6 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1oq6A17 LYS 6 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 1oq6A17 GLU 7 H -0.12 0.20 0.15 -0.55 8.60 8.29 1oq6A17 GLU 7 HA -0.14 0.19 0.78 -0.75 4.29 4.36 1oq6A17 GLU 7 HB2 -0.06 0.01 0.11 -0.04 2.09 2.11 1oq6A17 GLU 7 HB3 -0.06 0.03 0.01 -0.04 1.99 1.94 1oq6A17 GLU 7 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 1oq6A17 GLU 7 HG3 -0.06 -0.04 -0.12 -0.04 2.34 2.08 1oq6A17 ILE 8 H -0.19 0.58 0.39 -0.55 8.25 8.47 1oq6A17 ILE 8 HA -0.08 0.17 0.86 -0.75 4.18 4.37 1oq6A17 ILE 8 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1oq6A17 ILE 8 HG12 0.20 -0.06 0.02 -0.04 1.49 1.61 1oq6A17 ILE 8 HG13 -0.02 0.15 0.24 -0.04 1.21 1.54 1oq6A17 ILE 8 HG23 -0.20 0.01 -0.00 -0.04 0.93 0.69 1oq6A17 ILE 8 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.62 1oq6A17 ALA 9 H -0.01 0.20 0.11 -0.55 8.40 8.15 1oq6A17 ALA 9 HA 0.00 0.27 0.75 -0.75 4.34 4.61 1oq6A17 ALA 9 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1oq6A17 MET 10 H 0.02 0.71 0.34 -0.55 8.47 9.00 1oq6A17 MET 10 HA 0.03 0.08 0.88 -0.75 4.52 4.76 1oq6A17 MET 10 HB2 0.05 -0.02 -0.01 -0.04 2.15 2.13 1oq6A17 MET 10 HB3 0.05 0.14 0.19 -0.04 2.03 2.37 1oq6A17 MET 10 HG2 0.04 -0.03 0.09 -0.04 2.63 2.69 1oq6A17 MET 10 HG3 0.04 -0.11 -0.49 -0.04 2.56 1.96 1oq6A17 MET 10 HE3 0.06 -0.02 0.00 -0.04 2.10 2.10 1oq6A17 GLN 11 H 0.04 0.55 0.41 -0.55 8.47 8.93 1oq6A17 GLN 11 HA 0.03 0.25 0.86 -0.75 4.36 4.75 1oq6A17 GLN 11 HB2 0.02 -0.08 0.11 -0.04 2.15 2.16 1oq6A17 GLN 11 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1oq6A17 GLN 11 HG2 0.02 -0.11 -0.03 -0.04 2.40 2.24 1oq6A17 GLN 11 HG3 0.01 0.01 0.02 -0.04 2.39 2.40 1oq6A17 GLN 11 HE21 0.01 -0.10 0.14 -0.04 6.97 6.98 1oq6A17 GLN 11 HE22 0.02 0.54 0.30 -0.04 7.69 8.51 1oq6A17 VAL 12 H 0.04 0.32 0.21 -0.55 8.24 8.26 1oq6A17 VAL 12 HA 0.11 0.16 0.93 -0.75 4.13 4.58 1oq6A17 VAL 12 HB 0.08 -0.00 -0.05 -0.04 2.12 2.11 1oq6A17 VAL 12 HG13 0.25 0.00 -0.15 -0.04 0.97 1.04 1oq6A17 VAL 12 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.70 1oq6A17 SER 13 H 0.08 0.78 0.35 -0.55 8.46 9.13 1oq6A17 SER 13 HA -0.04 0.08 0.59 -0.75 4.49 4.37 1oq6A17 SER 13 HB2 -0.11 0.05 -0.14 -0.04 3.95 3.71 1oq6A17 SER 13 HB3 -0.11 -0.04 0.03 -0.04 3.93 3.77 1oq6A17 GLY 14 H -0.09 0.13 0.11 -0.55 8.43 8.02 1oq6A17 GLY 14 HA2 -0.13 0.04 0.34 -0.51 4.01 3.74 1oq6A17 GLY 14 HA3 -0.17 0.08 0.33 -0.51 4.01 3.74 1oq6A17 MET 15 H -0.14 0.13 0.01 -0.55 8.47 7.93 1oq6A17 MET 15 HA -0.44 0.18 0.79 -0.75 4.52 4.30 1oq6A17 MET 15 HB2 0.14 -0.10 -0.23 -0.04 2.15 1.92 1oq6A17 MET 15 HB3 0.09 0.07 -0.25 -0.04 2.03 1.90 1oq6A17 MET 15 HG2 -0.02 -0.05 -0.24 -0.04 2.63 2.29 1oq6A17 MET 15 HG3 -0.01 0.06 -0.10 -0.04 2.56 2.47 1oq6A17 MET 15 HE3 0.05 -0.01 -0.27 -0.04 2.10 1.83 1oq6A17 THR 16 H 0.08 0.10 0.12 -0.55 8.28 8.03 1oq6A17 THR 16 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1oq6A17 THR 16 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1oq6A17 THR 16 HG23 0.02 0.03 0.02 -0.04 1.22 1.26 1oq6A17 CYS 17 H 0.10 0.14 0.20 -0.55 8.50 8.39 1oq6A17 CYS 17 HA 0.05 0.25 0.51 -0.75 4.58 4.63 1oq6A17 CYS 17 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 1oq6A17 CYS 17 HB3 0.03 0.23 -0.18 -0.04 2.97 3.01 1oq6A17 ALA 18 H 0.04 0.28 0.13 -0.55 8.40 8.30 1oq6A17 ALA 18 HA 0.04 0.08 0.34 -0.75 4.34 4.04 1oq6A17 ALA 18 HB3 0.02 0.05 0.07 -0.04 1.41 1.50 1oq6A17 ALA 19 H 0.02 0.08 -0.22 -0.55 8.40 7.74 1oq6A17 ALA 19 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1oq6A17 ALA 19 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1oq6A17 CYS 20 H 0.04 0.07 -0.20 -0.55 8.50 7.86 1oq6A17 CYS 20 HA 0.01 0.14 0.58 -0.75 4.58 4.55 1oq6A17 CYS 20 HB2 0.12 -0.09 0.21 -0.04 2.97 3.18 1oq6A17 CYS 20 HB3 0.10 0.13 0.10 -0.04 2.97 3.25 1oq6A17 ALA 21 H 0.04 0.53 -0.03 -0.55 8.40 8.40 1oq6A17 ALA 21 HA -0.37 0.05 0.32 -0.75 4.34 3.58 1oq6A17 ALA 21 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1oq6A17 ALA 22 H -0.03 0.31 -0.65 -0.55 8.40 7.49 1oq6A17 ALA 22 HA -0.04 -0.01 0.71 -0.75 4.34 4.24 1oq6A17 ALA 22 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1oq6A17 ARG 23 H -0.05 0.37 -0.01 -0.55 8.46 8.21 1oq6A17 ARG 23 HA -0.03 -0.00 0.37 -0.75 4.34 3.92 1oq6A17 ARG 23 HB2 -0.03 0.10 0.27 -0.04 1.90 2.20 1oq6A17 ARG 23 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.75 1oq6A17 ARG 23 HG2 -0.01 0.03 0.05 -0.04 1.67 1.69 1oq6A17 ARG 23 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.66 1oq6A17 ARG 23 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.20 1oq6A17 ARG 23 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1oq6A17 ILE 24 H -0.17 0.36 -0.24 -0.55 8.25 7.66 1oq6A17 ILE 24 HA -0.11 0.11 0.34 -0.75 4.18 3.78 1oq6A17 ILE 24 HB -0.22 0.03 -0.05 -0.04 1.89 1.60 1oq6A17 ILE 24 HG12 -0.32 0.12 0.04 -0.04 1.49 1.29 1oq6A17 ILE 24 HG13 -0.23 -0.03 -0.07 -0.04 1.21 0.83 1oq6A17 ILE 24 HG23 -0.45 0.05 -0.10 -0.04 0.93 0.39 1oq6A17 ILE 24 HD13 -1.04 -0.02 -0.05 -0.04 0.88 -0.27 1oq6A17 GLU 25 H -0.12 0.30 -0.15 -0.55 8.60 8.08 1oq6A17 GLU 25 HA -0.04 -0.03 0.24 -0.75 4.29 3.71 1oq6A17 GLU 25 HB2 -0.05 0.15 0.13 -0.04 2.09 2.29 1oq6A17 GLU 25 HB3 -0.02 0.07 -0.24 -0.04 1.99 1.76 1oq6A17 GLU 25 HG2 -0.02 -0.09 -0.22 -0.04 2.34 1.97 1oq6A17 GLU 25 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.14 1oq6A17 LYS 26 H -0.04 0.60 -0.25 -0.55 8.42 8.18 1oq6A17 LYS 26 HA -0.01 0.02 0.46 -0.75 4.32 4.04 1oq6A17 LYS 26 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 1oq6A17 LYS 26 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 1oq6A17 LYS 26 HG2 -0.02 0.20 0.04 -0.04 1.46 1.64 1oq6A17 LYS 26 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1oq6A17 LYS 26 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1oq6A17 LYS 26 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1oq6A17 LYS 26 HE2 -0.01 -0.06 0.05 -0.04 2.99 2.93 1oq6A17 LYS 26 HE3 -0.01 -0.02 0.08 -0.04 2.99 3.00 1oq6A17 GLY 27 H -0.03 0.74 -0.02 -0.55 8.43 8.56 1oq6A17 GLY 27 HA2 -0.02 -0.00 0.49 -0.51 4.01 3.97 1oq6A17 GLY 27 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 1oq6A17 LEU 28 H -0.03 0.47 -0.37 -0.55 8.37 7.90 1oq6A17 LEU 28 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1oq6A17 LEU 28 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 1oq6A17 LEU 28 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1oq6A17 LEU 28 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 1oq6A17 LEU 28 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 1oq6A17 LEU 28 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1oq6A17 LYS 29 H -0.01 0.59 -0.07 -0.55 8.42 8.37 1oq6A17 LYS 29 HA 0.01 -0.01 0.24 -0.75 4.32 3.80 1oq6A17 LYS 29 HB2 0.00 -0.14 -0.02 -0.04 1.87 1.68 1oq6A17 LYS 29 HB3 -0.00 0.16 0.09 -0.04 1.79 2.00 1oq6A17 LYS 29 HG2 0.00 0.10 -0.05 -0.04 1.46 1.47 1oq6A17 LYS 29 HG3 0.01 -0.11 -0.43 -0.04 1.46 0.89 1oq6A17 LYS 29 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1oq6A17 LYS 29 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1oq6A17 LYS 29 HE2 0.01 0.25 0.17 -0.04 2.99 3.38 1oq6A17 LYS 29 HE3 0.00 -0.11 0.04 -0.04 2.99 2.88 1oq6A17 ARG 30 H -0.01 0.26 -0.49 -0.55 8.46 7.66 1oq6A17 ARG 30 HA -0.01 -0.02 0.40 -0.75 4.34 3.97 1oq6A17 ARG 30 HB2 -0.01 0.20 0.12 -0.04 1.90 2.17 1oq6A17 ARG 30 HB3 -0.01 -0.08 0.07 -0.04 1.80 1.73 1oq6A17 ARG 30 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1oq6A17 ARG 30 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1oq6A17 ARG 30 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1oq6A17 ARG 30 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 1oq6A17 MET 31 H -0.01 0.50 -0.62 -0.55 8.47 7.80 1oq6A17 MET 31 HA -0.02 0.06 0.63 -0.75 4.52 4.45 1oq6A17 MET 31 HB2 -0.03 -0.07 0.06 -0.04 2.15 2.07 1oq6A17 MET 31 HB3 -0.02 0.09 0.09 -0.04 2.03 2.16 1oq6A17 MET 31 HG2 -0.03 0.02 -0.15 -0.04 2.63 2.42 1oq6A17 MET 31 HG3 -0.04 0.18 -0.50 -0.04 2.56 2.15 1oq6A17 MET 31 HE3 -0.05 0.03 -0.02 -0.04 2.10 2.02 1oq6A17 PRO 32 HA -0.01 0.06 0.49 -0.51 4.44 4.47 1oq6A17 PRO 32 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 1oq6A17 PRO 32 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1oq6A17 PRO 32 HG2 -0.03 -0.01 0.13 -0.04 2.03 2.08 1oq6A17 PRO 32 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1oq6A17 PRO 32 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 1oq6A17 PRO 32 HD3 -0.01 0.18 0.22 -0.04 3.65 3.99 1oq6A17 GLY 33 H -0.01 0.21 0.16 -0.55 8.43 8.24 1oq6A17 GLY 33 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.82 1oq6A17 GLY 33 HA3 -0.05 0.11 0.53 -0.51 4.01 4.09 1oq6A17 VAL 34 H -0.01 0.52 -0.23 -0.55 8.24 7.97 1oq6A17 VAL 34 HA 0.09 -0.10 0.94 -0.75 4.13 4.31 1oq6A17 VAL 34 HB 0.01 0.30 -0.06 -0.04 2.12 2.32 1oq6A17 VAL 34 HG13 0.06 -0.04 -0.32 -0.04 0.97 0.63 1oq6A17 VAL 34 HG23 -0.03 -0.04 -0.21 -0.04 0.95 0.63 1oq6A17 THR 35 H 0.07 0.17 0.34 -0.55 8.28 8.31 1oq6A17 THR 35 HA 0.02 0.18 0.63 -0.75 4.39 4.47 1oq6A17 THR 35 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1oq6A17 THR 35 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1oq6A17 ASP 36 H 0.04 0.61 0.35 -0.55 8.40 8.85 1oq6A17 ASP 36 HA 0.01 0.16 0.25 -0.75 4.63 4.31 1oq6A17 ASP 36 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 1oq6A17 ASP 36 HB3 0.00 -0.07 0.05 -0.04 2.70 2.64 1oq6A17 ALA 37 H 0.01 0.30 0.12 -0.55 8.40 8.28 1oq6A17 ALA 37 HA 0.02 -0.03 0.70 -0.75 4.34 4.28 1oq6A17 ALA 37 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 1oq6A17 ASN 38 H 0.00 0.82 0.27 -0.55 8.53 9.07 1oq6A17 ASN 38 HA -0.01 0.11 0.85 -0.75 4.76 4.96 1oq6A17 ASN 38 HB2 -0.00 -0.00 -0.06 -0.04 2.88 2.77 1oq6A17 ASN 38 HB3 -0.00 0.06 -0.06 -0.04 2.79 2.75 1oq6A17 ASN 38 HD21 -0.01 -0.00 -0.17 -0.04 7.03 6.81 1oq6A17 ASN 38 HD22 -0.00 0.07 -0.15 -0.04 7.74 7.61 1oq6A17 VAL 39 H -0.01 0.21 0.20 -0.55 8.24 8.09 1oq6A17 VAL 39 HA 0.00 0.01 0.87 -0.75 4.13 4.25 1oq6A17 VAL 39 HB -0.03 0.06 0.09 -0.04 2.12 2.20 1oq6A17 VAL 39 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1oq6A17 VAL 39 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 1oq6A17 ASN 40 H 0.01 0.64 0.35 -0.55 8.53 8.99 1oq6A17 ASN 40 HA 0.01 0.10 0.84 -0.75 4.76 4.95 1oq6A17 ASN 40 HB2 0.00 0.05 -0.09 -0.04 2.88 2.81 1oq6A17 ASN 40 HB3 0.01 0.13 0.14 -0.04 2.79 3.02 1oq6A17 ASN 40 HD21 0.00 0.05 -0.04 -0.04 7.03 7.00 1oq6A17 ASN 40 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 1oq6A17 LEU 41 H 0.01 0.27 -0.12 -0.55 8.37 7.99 1oq6A17 LEU 41 HA 0.02 0.07 0.41 -0.75 4.35 4.10 1oq6A17 LEU 41 HB2 0.02 0.02 0.04 -0.04 1.64 1.67 1oq6A17 LEU 41 HB3 0.03 0.06 0.05 -0.04 1.64 1.73 1oq6A17 LEU 41 HG 0.04 -0.06 -0.06 -0.04 1.64 1.52 1oq6A17 LEU 41 HD13 0.05 0.02 -0.18 -0.04 0.93 0.79 1oq6A17 LEU 41 HD23 0.01 0.00 -0.13 -0.04 0.89 0.74 1oq6A17 ALA 42 H 0.01 0.06 -0.22 -0.55 8.40 7.71 1oq6A17 ALA 42 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1oq6A17 ALA 42 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1oq6A17 THR 43 H 0.01 0.23 -0.44 -0.55 8.28 7.53 1oq6A17 THR 43 HA 0.01 0.21 0.77 -0.75 4.39 4.63 1oq6A17 THR 43 HB 0.00 -0.05 -0.08 -0.04 4.32 4.16 1oq6A17 THR 43 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 1oq6A17 GLU 44 H 0.01 0.46 -0.30 -0.55 8.60 8.23 1oq6A17 GLU 44 HA 0.02 -0.09 0.33 -0.75 4.29 3.80 1oq6A17 GLU 44 HB2 0.01 0.06 -0.26 -0.04 2.09 1.86 1oq6A17 GLU 44 HB3 0.01 -0.05 0.24 -0.04 1.99 2.15 1oq6A17 GLU 44 HG2 0.01 0.15 0.07 -0.04 2.34 2.54 1oq6A17 GLU 44 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1oq6A17 THR 45 H 0.02 0.52 -0.17 -0.55 8.28 8.10 1oq6A17 THR 45 HA 0.02 0.19 0.88 -0.75 4.39 4.73 1oq6A17 THR 45 HB 0.01 -0.06 -0.07 -0.04 4.32 4.16 1oq6A17 THR 45 HG23 0.01 0.00 -0.11 -0.04 1.22 1.09 1oq6A17 VAL 46 H 0.03 0.82 0.32 -0.55 8.24 8.86 1oq6A17 VAL 46 HA 0.01 -0.05 1.00 -0.75 4.13 4.34 1oq6A17 VAL 46 HB 0.03 -0.03 -0.09 -0.04 2.12 1.98 1oq6A17 VAL 46 HG13 0.05 0.00 -0.20 -0.04 0.97 0.78 1oq6A17 VAL 46 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.73 1oq6A17 ASN 47 H 0.01 0.59 0.31 -0.55 8.53 8.89 1oq6A17 ASN 47 HA 0.00 0.26 0.84 -0.75 4.76 5.11 1oq6A17 ASN 47 HB2 -0.00 0.10 0.14 -0.04 2.88 3.07 1oq6A17 ASN 47 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.74 1oq6A17 ASN 47 HD21 -0.02 0.55 0.23 -0.04 7.03 7.75 1oq6A17 ASN 47 HD22 -0.01 -0.07 -0.02 -0.04 7.74 7.60 1oq6A17 VAL 48 H -0.01 0.35 0.19 -0.55 8.24 8.22 1oq6A17 VAL 48 HA 0.04 0.10 0.98 -0.75 4.13 4.49 1oq6A17 VAL 48 HB 0.17 -0.08 0.08 -0.04 2.12 2.24 1oq6A17 VAL 48 HG13 0.18 0.02 -0.09 -0.04 0.97 1.03 1oq6A17 VAL 48 HG23 0.06 0.00 -0.29 -0.04 0.95 0.68 1oq6A17 ILE 49 H 0.03 0.69 0.20 -0.55 8.25 8.63 1oq6A17 ILE 49 HA -0.07 0.20 0.84 -0.75 4.18 4.39 1oq6A17 ILE 49 HB 0.01 -0.06 0.17 -0.04 1.89 1.97 1oq6A17 ILE 49 HG12 -0.00 -0.06 -0.27 -0.04 1.49 1.12 1oq6A17 ILE 49 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.07 1oq6A17 ILE 49 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.77 1oq6A17 ILE 49 HD13 -0.03 -0.00 -0.25 -0.04 0.88 0.56 1oq6A17 TYR 50 H -0.16 0.67 0.37 -0.55 8.29 8.62 1oq6A17 TYR 50 HA -0.00 0.01 1.05 -0.75 4.56 4.86 1oq6A17 TYR 50 HB2 -0.00 0.15 0.10 -0.04 3.06 3.27 1oq6A17 TYR 50 HB3 -0.00 -0.03 -0.12 -0.04 2.98 2.79 1oq6A17 TYR 50 HD2 -0.00 0.03 -0.44 -0.04 7.15 6.70 1oq6A17 TYR 50 HE2 0.00 0.05 -0.18 -0.04 6.85 6.67 1oq6A17 ASP 51 H 0.19 0.71 0.40 -0.55 8.40 9.16 1oq6A17 ASP 51 HA 0.10 0.35 0.96 -0.75 4.63 5.29 1oq6A17 ASP 51 HB2 0.06 -0.06 0.33 -0.04 2.71 3.00 1oq6A17 ASP 51 HB3 0.05 0.01 0.18 -0.04 2.70 2.90 1oq6A17 PRO 52 HA 0.24 0.15 0.02 -0.51 4.44 4.34 1oq6A17 PRO 52 HB2 0.09 0.06 0.06 -0.04 2.28 2.45 1oq6A17 PRO 52 HB3 0.18 -0.06 -0.03 -0.04 2.02 2.06 1oq6A17 PRO 52 HG2 0.05 0.03 -0.15 -0.04 2.03 1.92 1oq6A17 PRO 52 HG3 0.02 0.04 -0.15 -0.04 2.03 1.91 1oq6A17 PRO 52 HD2 0.06 0.30 -0.16 -0.04 3.68 3.84 1oq6A17 PRO 52 HD3 0.06 0.15 0.04 -0.04 3.65 3.86 1oq6A17 ALA 53 H 0.06 0.02 -0.75 -0.55 8.40 7.19 1oq6A17 ALA 53 HA 0.02 0.14 0.75 -0.75 4.34 4.50 1oq6A17 ALA 53 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1oq6A17 GLU 54 H 0.03 0.34 0.09 -0.55 8.60 8.51 1oq6A17 GLU 54 HA -0.01 0.19 0.87 -0.75 4.29 4.58 1oq6A17 GLU 54 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.94 1oq6A17 GLU 54 HB3 -0.01 -0.04 0.20 -0.04 1.99 2.10 1oq6A17 GLU 54 HG2 -0.03 0.06 -0.18 -0.04 2.34 2.15 1oq6A17 GLU 54 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1oq6A17 THR 55 H -0.05 0.45 0.29 -0.55 8.28 8.43 1oq6A17 THR 55 HA -0.20 0.18 0.68 -0.75 4.39 4.29 1oq6A17 THR 55 HB -1.19 -0.24 0.00 -0.04 4.32 2.85 1oq6A17 THR 55 HG23 -0.24 0.01 -0.10 -0.04 1.22 0.85 1oq6A17 GLY 56 H -0.60 -0.05 -0.13 -0.55 8.43 7.11 1oq6A17 GLY 56 HA2 0.17 0.05 0.41 -0.51 4.01 4.12 1oq6A17 GLY 56 HA3 0.01 0.32 0.25 -0.51 4.01 4.08 1oq6A17 THR 57 H 0.12 0.19 0.11 -0.55 8.28 8.16 1oq6A17 THR 57 HA -0.00 0.01 0.24 -0.75 4.39 3.89 1oq6A17 THR 57 HB 0.06 0.02 0.06 -0.04 4.32 4.42 1oq6A17 THR 57 HG23 0.16 0.02 0.06 -0.04 1.22 1.42 1oq6A17 ALA 58 H -0.03 0.67 0.89 -0.55 8.40 9.38 1oq6A17 ALA 58 HA -0.03 0.05 0.47 -0.75 4.34 4.07 1oq6A17 ALA 58 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 1oq6A17 ALA 59 H -0.13 0.05 -0.39 -0.55 8.40 7.39 1oq6A17 ALA 59 HA -0.06 0.13 0.22 -0.75 4.34 3.88 1oq6A17 ALA 59 HB3 -0.10 0.07 0.00 -0.04 1.41 1.34 1oq6A17 ILE 60 H -0.13 -0.03 -0.40 -0.55 8.25 7.15 1oq6A17 ILE 60 HA -0.04 0.11 0.42 -0.75 4.18 3.91 1oq6A17 ILE 60 HB -0.04 -0.02 0.09 -0.04 1.89 1.88 1oq6A17 ILE 60 HG12 0.12 -0.02 -0.05 -0.04 1.49 1.50 1oq6A17 ILE 60 HG13 0.01 0.08 -0.05 -0.04 1.21 1.20 1oq6A17 ILE 60 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 1oq6A17 ILE 60 HD13 -0.30 -0.03 -0.13 -0.04 0.88 0.38 1oq6A17 GLN 61 H -0.02 0.55 -0.10 -0.55 8.47 8.35 1oq6A17 GLN 61 HA -0.01 -0.02 0.30 -0.75 4.36 3.88 1oq6A17 GLN 61 HB2 -0.02 0.07 0.09 -0.04 2.15 2.26 1oq6A17 GLN 61 HB3 -0.03 0.06 -0.04 -0.04 2.02 1.97 1oq6A17 GLN 61 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.37 1oq6A17 GLN 61 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 1oq6A17 GLN 61 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1oq6A17 GLN 61 HE22 0.04 -0.06 -0.08 -0.04 7.69 7.55 1oq6A17 GLU 62 H -0.04 0.44 -0.19 -0.55 8.60 8.26 1oq6A17 GLU 62 HA -0.03 0.01 0.42 -0.75 4.29 3.93 1oq6A17 GLU 62 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1oq6A17 GLU 62 HB3 -0.03 0.04 0.01 -0.04 1.99 1.98 1oq6A17 GLU 62 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 1oq6A17 GLU 62 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 1oq6A17 LYS 63 H -0.03 0.65 -0.08 -0.55 8.42 8.40 1oq6A17 LYS 63 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1oq6A17 LYS 63 HB2 -0.03 0.11 0.15 -0.04 1.87 2.05 1oq6A17 LYS 63 HB3 -0.02 -0.04 -0.07 -0.04 1.79 1.63 1oq6A17 LYS 63 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.36 1oq6A17 LYS 63 HG3 -0.03 0.06 0.00 -0.04 1.46 1.46 1oq6A17 LYS 63 HD2 -0.02 0.14 -0.07 -0.04 1.69 1.70 1oq6A17 LYS 63 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 1oq6A17 LYS 63 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1oq6A17 LYS 63 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1oq6A17 ILE 64 H -0.01 0.67 -0.16 -0.55 8.25 8.20 1oq6A17 ILE 64 HA 0.02 -0.06 0.25 -0.75 4.18 3.63 1oq6A17 ILE 64 HB -0.00 0.15 0.18 -0.04 1.89 2.18 1oq6A17 ILE 64 HG12 0.01 0.10 -0.09 -0.04 1.49 1.47 1oq6A17 ILE 64 HG13 0.04 -0.12 -0.17 -0.04 1.21 0.93 1oq6A17 ILE 64 HG23 0.04 -0.05 -0.27 -0.04 0.93 0.61 1oq6A17 ILE 64 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 1oq6A17 GLU 65 H -0.03 0.57 -0.12 -0.55 8.60 8.47 1oq6A17 GLU 65 HA -0.01 0.13 0.49 -0.75 4.29 4.14 1oq6A17 GLU 65 HB2 -0.03 0.18 0.24 -0.04 2.09 2.44 1oq6A17 GLU 65 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1oq6A17 GLU 65 HG2 -0.13 -0.02 0.10 -0.04 2.34 2.25 1oq6A17 GLU 65 HG3 -0.08 -0.05 0.03 -0.04 2.34 2.19 1oq6A17 LYS 66 H -0.01 0.57 -0.00 -0.55 8.42 8.43 1oq6A17 LYS 66 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 1oq6A17 LYS 66 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1oq6A17 LYS 66 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 1oq6A17 LYS 66 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 1oq6A17 LYS 66 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1oq6A17 LYS 66 HD2 -0.01 0.16 0.00 -0.04 1.69 1.79 1oq6A17 LYS 66 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1oq6A17 LYS 66 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1oq6A17 LYS 66 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1oq6A17 LEU 67 H 0.01 0.67 -0.25 -0.55 8.37 8.26 1oq6A17 LEU 67 HA 0.01 -0.00 0.46 -0.75 4.35 4.07 1oq6A17 LEU 67 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 1oq6A17 LEU 67 HB3 -0.03 -0.16 0.01 -0.04 1.64 1.43 1oq6A17 LEU 67 HG -0.01 0.08 -0.06 -0.04 1.64 1.61 1oq6A17 LEU 67 HD13 -0.04 -0.07 -0.29 -0.04 0.93 0.49 1oq6A17 LEU 67 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1oq6A17 GLY 68 H 0.06 0.47 -0.42 -0.55 8.43 7.99 1oq6A17 GLY 68 HA2 0.06 0.06 0.32 -0.51 4.01 3.94 1oq6A17 GLY 68 HA3 0.09 -0.00 0.56 -0.51 4.01 4.15 1oq6A17 TYR 69 H 0.17 0.62 0.18 -0.55 8.29 8.71 1oq6A17 TYR 69 HA 0.04 0.24 0.82 -0.75 4.56 4.91 1oq6A17 TYR 69 HB2 0.02 0.02 -0.14 -0.04 3.06 2.92 1oq6A17 TYR 69 HB3 0.03 -0.11 -0.14 -0.04 2.98 2.72 1oq6A17 TYR 69 HD2 0.03 0.05 -0.24 -0.04 7.15 6.95 1oq6A17 TYR 69 HE2 0.02 -0.09 -0.08 -0.04 6.85 6.66 1oq6A17 HIS 70 H 0.14 0.40 0.14 -0.55 8.41 8.55 1oq6A17 HIS 70 HA 0.06 0.09 0.64 -0.75 4.63 4.67 1oq6A17 HIS 70 HB2 -0.01 0.07 -0.23 -0.04 3.26 3.05 1oq6A17 HIS 70 HB3 -0.02 -0.08 -0.08 -0.04 3.20 2.97 1oq6A17 HIS 70 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.86 1oq6A17 HIS 70 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 1oq6A17 VAL 71 H 0.21 0.19 0.10 -0.55 8.24 8.18 1oq6A17 VAL 71 HA 0.15 0.17 0.95 -0.75 4.13 4.64 1oq6A17 VAL 71 HB 0.10 -0.04 0.03 -0.04 2.12 2.16 1oq6A17 VAL 71 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 1oq6A17 VAL 71 HG23 0.11 0.01 -0.12 -0.04 0.95 0.90 1oq6A17 VAL 72 H 0.08 0.72 0.14 -0.55 8.24 8.63 1oq6A17 VAL 72 HA 0.07 0.17 0.75 -0.75 4.13 4.38 1oq6A17 VAL 72 HB 0.02 -0.06 -0.09 -0.04 2.12 1.95 1oq6A17 VAL 72 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1oq6A17 VAL 72 HG23 -0.07 0.03 -0.32 -0.04 0.95 0.55 1oq6A17 ILE 73 H 0.04 0.27 0.04 -0.55 8.25 8.05 1oq6A17 ILE 73 HA 0.04 0.09 0.74 -0.75 4.18 4.29 1oq6A17 ILE 73 HB 0.04 0.10 0.18 -0.04 1.89 2.16 1oq6A17 ILE 73 HG12 0.07 0.05 -0.12 -0.04 1.49 1.44 1oq6A17 ILE 73 HG13 0.05 0.05 -0.03 -0.04 1.21 1.23 1oq6A17 ILE 73 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1oq6A17 ILE 73 HD13 0.05 0.02 -0.22 -0.04 0.88 0.70 1oq6A17 GLU 74 H 0.02 0.22 -0.01 -0.55 8.60 8.29 1oq6A17 GLU 74 HA 0.01 0.18 0.57 -0.75 4.29 4.30 1oq6A17 GLU 74 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1oq6A17 GLU 74 HB3 0.01 0.08 0.10 -0.04 1.99 2.14 1oq6A17 GLU 74 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 1oq6A17 GLU 74 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.15 1oq6A17 GLY 75 H 0.02 -0.11 -0.43 -0.55 8.43 7.36 1oq6A17 GLY 75 HA2 0.01 0.18 0.61 -0.51 4.01 4.30 1oq6A17 GLY 75 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 1oq6A17 ARG 76 H 0.02 -0.00 -0.04 -0.55 8.46 7.89 1oq6A17 ARG 76 HA 0.02 0.00 0.15 -0.75 4.34 3.76 1oq6A17 ARG 76 HB2 0.02 0.01 -0.04 -0.04 1.90 1.85 1oq6A17 ARG 76 HB3 0.01 0.19 -0.08 -0.04 1.80 1.89 1oq6A17 ARG 76 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1oq6A17 ARG 76 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 1oq6A17 ARG 76 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 1oq6A17 ARG 76 HD3 0.01 0.03 0.00 -0.04 3.22 3.23