============================================================================= 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 0.960 4.150 7.792 -99.200 -91.000 TYR 69 0.840 -2.377 -6.081 -6.268 -99.200 -91.000 HIS 70 0.900 -2.864 -11.763 0.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq6A16 MET 1 HA 0.00 -0.12 0.21 -0.75 4.52 3.86 1oq6A16 MET 1 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 1oq6A16 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.04 1oq6A16 MET 1 HG2 0.00 0.02 0.08 -0.04 2.63 2.68 1oq6A16 MET 1 HG3 0.00 -0.02 -0.14 -0.04 2.56 2.36 1oq6A16 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1oq6A16 LEU 2 H 0.00 0.01 0.04 -0.55 8.37 7.87 1oq6A16 LEU 2 HA 0.00 -0.04 0.36 -0.75 4.35 3.92 1oq6A16 LEU 2 HB2 0.00 0.06 -0.25 -0.04 1.64 1.41 1oq6A16 LEU 2 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 1oq6A16 LEU 2 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1oq6A16 LEU 2 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.85 1oq6A16 LEU 2 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1oq6A16 SER 3 H 0.00 0.21 0.08 -0.55 8.46 8.21 1oq6A16 SER 3 HA 0.01 0.09 0.73 -0.75 4.49 4.56 1oq6A16 SER 3 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 1oq6A16 SER 3 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 1oq6A16 GLU 4 H 0.00 0.08 0.11 -0.55 8.60 8.26 1oq6A16 GLU 4 HA -0.01 0.14 0.71 -0.75 4.29 4.39 1oq6A16 GLU 4 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1oq6A16 GLU 4 HB3 -0.02 0.04 0.08 -0.04 1.99 2.04 1oq6A16 GLU 4 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1oq6A16 GLU 4 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 1oq6A16 GLN 5 H -0.03 0.26 0.20 -0.55 8.47 8.36 1oq6A16 GLN 5 HA -0.04 0.25 0.60 -0.75 4.36 4.42 1oq6A16 GLN 5 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.08 1oq6A16 GLN 5 HB3 -0.03 -0.02 -0.09 -0.04 2.02 1.84 1oq6A16 GLN 5 HG2 -0.00 0.11 -0.61 -0.04 2.40 1.85 1oq6A16 GLN 5 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.20 1oq6A16 GLN 5 HE21 -0.00 0.11 -0.23 -0.04 6.97 6.80 1oq6A16 GLN 5 HE22 0.04 0.01 -0.23 -0.04 7.69 7.47 1oq6A16 LYS 6 H -0.18 0.78 0.41 -0.55 8.42 8.87 1oq6A16 LYS 6 HA -0.10 0.11 0.59 -0.75 4.32 4.16 1oq6A16 LYS 6 HB2 -0.30 -0.00 0.02 -0.04 1.87 1.54 1oq6A16 LYS 6 HB3 -0.17 -0.00 0.01 -0.04 1.79 1.59 1oq6A16 LYS 6 HG2 -0.08 0.23 0.01 -0.04 1.46 1.58 1oq6A16 LYS 6 HG3 -0.10 -0.03 -0.10 -0.04 1.46 1.18 1oq6A16 LYS 6 HD2 -0.07 -0.01 0.08 -0.04 1.69 1.64 1oq6A16 LYS 6 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1oq6A16 LYS 6 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1oq6A16 LYS 6 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1oq6A16 GLU 7 H -0.10 0.21 0.10 -0.55 8.60 8.27 1oq6A16 GLU 7 HA -0.06 0.24 0.79 -0.75 4.29 4.50 1oq6A16 GLU 7 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1oq6A16 GLU 7 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 1oq6A16 GLU 7 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 1oq6A16 GLU 7 HG3 -0.04 -0.02 -0.25 -0.04 2.34 1.99 1oq6A16 ILE 8 H -0.05 0.40 0.27 -0.55 8.25 8.32 1oq6A16 ILE 8 HA -0.02 0.14 0.73 -0.75 4.18 4.28 1oq6A16 ILE 8 HB 0.12 -0.03 0.06 -0.04 1.89 1.99 1oq6A16 ILE 8 HG12 -0.31 0.10 -0.02 -0.04 1.49 1.22 1oq6A16 ILE 8 HG13 0.10 -0.02 -0.07 -0.04 1.21 1.17 1oq6A16 ILE 8 HG23 0.05 0.01 0.02 -0.04 0.93 0.98 1oq6A16 ILE 8 HD13 -0.18 0.00 -0.20 -0.04 0.88 0.45 1oq6A16 ALA 9 H 0.02 0.24 0.21 -0.55 8.40 8.32 1oq6A16 ALA 9 HA 0.02 0.30 0.94 -0.75 4.34 4.84 1oq6A16 ALA 9 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1oq6A16 MET 10 H 0.03 0.59 0.39 -0.55 8.47 8.93 1oq6A16 MET 10 HA 0.03 0.05 0.62 -0.75 4.52 4.46 1oq6A16 MET 10 HB2 0.04 0.09 0.24 -0.04 2.15 2.48 1oq6A16 MET 10 HB3 0.04 0.06 -0.10 -0.04 2.03 1.98 1oq6A16 MET 10 HG2 0.04 0.01 -0.13 -0.04 2.63 2.51 1oq6A16 MET 10 HG3 0.04 0.13 -0.15 -0.04 2.56 2.54 1oq6A16 MET 10 HE3 0.08 0.00 -0.25 -0.04 2.10 1.90 1oq6A16 GLN 11 H 0.04 0.53 0.42 -0.55 8.47 8.92 1oq6A16 GLN 11 HA 0.04 0.24 0.85 -0.75 4.36 4.73 1oq6A16 GLN 11 HB2 0.04 -0.09 0.07 -0.04 2.15 2.13 1oq6A16 GLN 11 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1oq6A16 GLN 11 HG2 0.03 -0.10 -0.01 -0.04 2.40 2.27 1oq6A16 GLN 11 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1oq6A16 GLN 11 HE21 0.02 -0.08 0.15 -0.04 6.97 7.02 1oq6A16 GLN 11 HE22 0.02 0.43 0.24 -0.04 7.69 8.34 1oq6A16 VAL 12 H 0.05 0.32 0.24 -0.55 8.24 8.31 1oq6A16 VAL 12 HA 0.13 0.14 0.92 -0.75 4.13 4.57 1oq6A16 VAL 12 HB 0.09 0.00 -0.06 -0.04 2.12 2.12 1oq6A16 VAL 12 HG13 0.25 -0.01 -0.06 -0.04 0.97 1.11 1oq6A16 VAL 12 HG23 0.06 0.00 -0.33 -0.04 0.95 0.64 1oq6A16 SER 13 H 0.17 0.72 0.35 -0.55 8.46 9.16 1oq6A16 SER 13 HA -0.01 0.04 0.35 -0.75 4.49 4.12 1oq6A16 SER 13 HB2 -0.06 0.00 -0.17 -0.04 3.95 3.68 1oq6A16 SER 13 HB3 -0.16 -0.04 0.06 -0.04 3.93 3.75 1oq6A16 GLY 14 H -0.13 0.14 0.15 -0.55 8.43 8.05 1oq6A16 GLY 14 HA2 -0.20 0.06 0.34 -0.51 4.01 3.69 1oq6A16 GLY 14 HA3 -0.39 0.14 0.61 -0.51 4.01 3.86 1oq6A16 MET 15 H -0.10 0.16 0.07 -0.55 8.47 8.06 1oq6A16 MET 15 HA 0.03 0.10 0.79 -0.75 4.52 4.67 1oq6A16 MET 15 HB2 0.15 -0.14 0.02 -0.04 2.15 2.13 1oq6A16 MET 15 HB3 0.23 0.10 -0.26 -0.04 2.03 2.06 1oq6A16 MET 15 HG2 0.08 0.05 -0.16 -0.04 2.63 2.55 1oq6A16 MET 15 HG3 0.02 -0.04 -0.05 -0.04 2.56 2.44 1oq6A16 MET 15 HE3 0.02 0.02 -0.03 -0.04 2.10 2.07 1oq6A16 THR 16 H 0.06 -0.10 0.14 -0.55 8.28 7.84 1oq6A16 THR 16 HA 0.01 0.12 0.34 -0.75 4.39 4.11 1oq6A16 THR 16 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 1oq6A16 THR 16 HG23 -0.01 0.06 0.16 -0.04 1.22 1.39 1oq6A16 CYS 17 H 0.04 0.19 0.16 -0.55 8.50 8.34 1oq6A16 CYS 17 HA 0.03 0.21 0.40 -0.75 4.58 4.46 1oq6A16 CYS 17 HB2 0.07 -0.28 0.16 -0.04 2.97 2.88 1oq6A16 CYS 17 HB3 0.04 0.11 0.14 -0.04 2.97 3.21 1oq6A16 ALA 18 H 0.06 -0.11 -0.44 -0.55 8.40 7.36 1oq6A16 ALA 18 HA 0.04 -0.03 0.22 -0.75 4.34 3.82 1oq6A16 ALA 18 HB3 0.02 0.09 -0.01 -0.04 1.41 1.47 1oq6A16 ALA 19 H 0.05 -0.21 -0.26 -0.55 8.40 7.43 1oq6A16 ALA 19 HA 0.01 0.17 0.64 -0.75 4.34 4.40 1oq6A16 ALA 19 HB3 0.01 0.07 -0.07 -0.04 1.41 1.39 1oq6A16 CYS 20 H 0.05 0.16 0.07 -0.55 8.50 8.23 1oq6A16 CYS 20 HA 0.01 0.15 0.51 -0.75 4.58 4.49 1oq6A16 CYS 20 HB2 0.17 -0.16 0.18 -0.04 2.97 3.12 1oq6A16 CYS 20 HB3 0.19 0.20 0.08 -0.04 2.97 3.40 1oq6A16 ALA 21 H 0.04 -0.05 -0.25 -0.55 8.40 7.59 1oq6A16 ALA 21 HA -0.49 0.14 0.31 -0.75 4.34 3.55 1oq6A16 ALA 21 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 1oq6A16 ALA 22 H -0.05 0.44 -0.55 -0.55 8.40 7.70 1oq6A16 ALA 22 HA -0.05 0.01 0.71 -0.75 4.34 4.25 1oq6A16 ALA 22 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1oq6A16 ARG 23 H -0.06 0.22 0.00 -0.55 8.46 8.07 1oq6A16 ARG 23 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1oq6A16 ARG 23 HB2 -0.05 0.11 0.21 -0.04 1.90 2.13 1oq6A16 ARG 23 HB3 -0.03 0.05 0.06 -0.04 1.80 1.84 1oq6A16 ARG 23 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.64 1oq6A16 ARG 23 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 1oq6A16 ARG 23 HD2 -0.00 0.01 0.00 -0.04 3.22 3.18 1oq6A16 ARG 23 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1oq6A16 ILE 24 H -0.20 0.49 -0.21 -0.55 8.25 7.78 1oq6A16 ILE 24 HA -0.11 0.12 0.32 -0.75 4.18 3.76 1oq6A16 ILE 24 HB -0.19 0.03 -0.07 -0.04 1.89 1.62 1oq6A16 ILE 24 HG12 -0.35 0.09 0.05 -0.04 1.49 1.23 1oq6A16 ILE 24 HG13 -0.20 -0.01 -0.14 -0.04 1.21 0.81 1oq6A16 ILE 24 HG23 -0.49 0.04 -0.14 -0.04 0.93 0.30 1oq6A16 ILE 24 HD13 -0.80 -0.02 -0.08 -0.04 0.88 -0.06 1oq6A16 GLU 25 H -0.13 0.32 -0.17 -0.55 8.60 8.07 1oq6A16 GLU 25 HA -0.05 -0.02 0.20 -0.75 4.29 3.67 1oq6A16 GLU 25 HB2 -0.05 0.12 0.14 -0.04 2.09 2.26 1oq6A16 GLU 25 HB3 -0.03 -0.04 -0.23 -0.04 1.99 1.66 1oq6A16 GLU 25 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.22 1oq6A16 GLU 25 HG3 -0.03 -0.09 -0.16 -0.04 2.34 2.01 1oq6A16 LYS 26 H -0.05 0.62 -0.35 -0.55 8.42 8.08 1oq6A16 LYS 26 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1oq6A16 LYS 26 HB2 -0.03 0.07 0.07 -0.04 1.87 1.94 1oq6A16 LYS 26 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1oq6A16 LYS 26 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1oq6A16 LYS 26 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1oq6A16 LYS 26 HD2 -0.03 -0.13 -0.09 -0.04 1.69 1.41 1oq6A16 LYS 26 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.60 1oq6A16 LYS 26 HE2 -0.02 -0.11 0.05 -0.04 2.99 2.87 1oq6A16 LYS 26 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1oq6A16 GLY 27 H -0.04 0.68 -0.00 -0.55 8.43 8.52 1oq6A16 GLY 27 HA2 -0.02 0.02 0.46 -0.51 4.01 3.95 1oq6A16 GLY 27 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1oq6A16 LEU 28 H -0.04 0.59 -0.30 -0.55 8.37 8.07 1oq6A16 LEU 28 HA -0.04 -0.00 0.35 -0.75 4.35 3.90 1oq6A16 LEU 28 HB2 -0.05 0.02 -0.13 -0.04 1.64 1.44 1oq6A16 LEU 28 HB3 -0.04 0.05 0.05 -0.04 1.64 1.66 1oq6A16 LEU 28 HG -0.06 -0.02 -0.06 -0.04 1.64 1.46 1oq6A16 LEU 28 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.67 1oq6A16 LEU 28 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.54 1oq6A16 LYS 29 H -0.02 0.59 -0.16 -0.55 8.42 8.27 1oq6A16 LYS 29 HA -0.01 -0.10 0.17 -0.75 4.32 3.63 1oq6A16 LYS 29 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.86 1oq6A16 LYS 29 HB3 -0.01 0.18 0.01 -0.04 1.79 1.93 1oq6A16 LYS 29 HG2 0.00 0.10 -0.27 -0.04 1.46 1.25 1oq6A16 LYS 29 HG3 0.01 -0.22 -0.47 -0.04 1.46 0.74 1oq6A16 LYS 29 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.56 1oq6A16 LYS 29 HD3 0.00 0.26 -0.02 -0.04 1.68 1.88 1oq6A16 LYS 29 HE2 0.00 -0.19 0.04 -0.04 2.99 2.79 1oq6A16 LYS 29 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1oq6A16 ARG 30 H -0.02 0.22 -0.70 -0.55 8.46 7.41 1oq6A16 ARG 30 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1oq6A16 ARG 30 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 1oq6A16 ARG 30 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 1oq6A16 ARG 30 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1oq6A16 ARG 30 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1oq6A16 ARG 30 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1oq6A16 ARG 30 HD3 -0.01 0.03 0.09 -0.04 3.22 3.29 1oq6A16 MET 31 H -0.02 0.40 -0.65 -0.55 8.47 7.65 1oq6A16 MET 31 HA -0.02 0.04 0.65 -0.75 4.52 4.43 1oq6A16 MET 31 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.07 1oq6A16 MET 31 HB3 -0.04 0.04 0.07 -0.04 2.03 2.06 1oq6A16 MET 31 HG2 -0.05 0.15 -0.08 -0.04 2.63 2.60 1oq6A16 MET 31 HG3 -0.05 0.04 -0.47 -0.04 2.56 2.04 1oq6A16 MET 31 HE3 -0.08 0.00 -0.21 -0.04 2.10 1.77 1oq6A16 PRO 32 HA -0.01 0.12 0.61 -0.51 4.44 4.65 1oq6A16 PRO 32 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1oq6A16 PRO 32 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1oq6A16 PRO 32 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1oq6A16 PRO 32 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1oq6A16 PRO 32 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1oq6A16 PRO 32 HD3 -0.02 0.17 0.19 -0.04 3.65 3.96 1oq6A16 GLY 33 H 0.01 0.20 0.13 -0.55 8.43 8.22 1oq6A16 GLY 33 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1oq6A16 GLY 33 HA3 0.01 0.07 0.46 -0.51 4.01 4.03 1oq6A16 VAL 34 H -0.01 0.35 -0.52 -0.55 8.24 7.51 1oq6A16 VAL 34 HA 0.11 -0.08 0.90 -0.75 4.13 4.31 1oq6A16 VAL 34 HB -0.01 0.29 0.00 -0.04 2.12 2.35 1oq6A16 VAL 34 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1oq6A16 VAL 34 HG23 -0.12 -0.03 -0.16 -0.04 0.95 0.60 1oq6A16 THR 35 H 0.07 0.41 0.46 -0.55 8.28 8.67 1oq6A16 THR 35 HA 0.02 0.20 0.89 -0.75 4.39 4.75 1oq6A16 THR 35 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1oq6A16 THR 35 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1oq6A16 ASP 36 H 0.05 0.58 0.44 -0.55 8.40 8.92 1oq6A16 ASP 36 HA 0.01 0.21 0.64 -0.75 4.63 4.73 1oq6A16 ASP 36 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.60 1oq6A16 ASP 36 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 1oq6A16 ALA 37 H 0.01 0.27 0.16 -0.55 8.40 8.30 1oq6A16 ALA 37 HA 0.02 0.04 0.81 -0.75 4.34 4.46 1oq6A16 ALA 37 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1oq6A16 ASN 38 H 0.01 0.60 0.27 -0.55 8.53 8.86 1oq6A16 ASN 38 HA -0.00 0.10 0.88 -0.75 4.76 4.98 1oq6A16 ASN 38 HB2 0.00 -0.04 -0.04 -0.04 2.88 2.76 1oq6A16 ASN 38 HB3 0.00 0.05 -0.04 -0.04 2.79 2.77 1oq6A16 ASN 38 HD21 0.01 0.41 0.04 -0.04 7.03 7.46 1oq6A16 ASN 38 HD22 0.01 -0.03 -0.25 -0.04 7.74 7.43 1oq6A16 VAL 39 H -0.01 0.22 0.13 -0.55 8.24 8.03 1oq6A16 VAL 39 HA -0.00 0.05 0.69 -0.75 4.13 4.12 1oq6A16 VAL 39 HB -0.04 0.13 0.05 -0.04 2.12 2.22 1oq6A16 VAL 39 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.88 1oq6A16 VAL 39 HG23 -0.01 -0.06 -0.16 -0.04 0.95 0.68 1oq6A16 ASN 40 H 0.01 0.23 0.14 -0.55 8.53 8.36 1oq6A16 ASN 40 HA 0.01 0.09 0.52 -0.75 4.76 4.63 1oq6A16 ASN 40 HB2 0.01 0.05 -0.05 -0.04 2.88 2.85 1oq6A16 ASN 40 HB3 0.01 0.01 -0.06 -0.04 2.79 2.71 1oq6A16 ASN 40 HD21 0.01 0.04 -0.05 -0.04 7.03 6.98 1oq6A16 ASN 40 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1oq6A16 LEU 41 H 0.01 0.58 -0.41 -0.55 8.37 8.01 1oq6A16 LEU 41 HA 0.02 0.02 0.37 -0.75 4.35 4.01 1oq6A16 LEU 41 HB2 0.01 0.07 -0.01 -0.04 1.64 1.67 1oq6A16 LEU 41 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 1oq6A16 LEU 41 HG 0.04 -0.11 -0.08 -0.04 1.64 1.45 1oq6A16 LEU 41 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 1oq6A16 LEU 41 HD23 0.04 0.01 -0.22 -0.04 0.89 0.68 1oq6A16 ALA 42 H 0.01 0.10 -0.27 -0.55 8.40 7.69 1oq6A16 ALA 42 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1oq6A16 ALA 42 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 1oq6A16 THR 43 H 0.01 0.34 -0.45 -0.55 8.28 7.63 1oq6A16 THR 43 HA 0.01 0.20 0.65 -0.75 4.39 4.49 1oq6A16 THR 43 HB 0.01 0.02 -0.04 -0.04 4.32 4.27 1oq6A16 THR 43 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1oq6A16 GLU 44 H 0.02 0.59 -0.23 -0.55 8.60 8.43 1oq6A16 GLU 44 HA 0.03 -0.05 0.32 -0.75 4.29 3.83 1oq6A16 GLU 44 HB2 0.02 0.09 -0.26 -0.04 2.09 1.90 1oq6A16 GLU 44 HB3 0.02 -0.06 0.18 -0.04 1.99 2.09 1oq6A16 GLU 44 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1oq6A16 GLU 44 HG3 0.01 0.08 -0.06 -0.04 2.34 2.34 1oq6A16 THR 45 H 0.02 0.46 -0.36 -0.55 8.28 7.85 1oq6A16 THR 45 HA 0.03 0.21 0.88 -0.75 4.39 4.74 1oq6A16 THR 45 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 1oq6A16 THR 45 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1oq6A16 VAL 46 H 0.03 0.74 0.36 -0.55 8.24 8.82 1oq6A16 VAL 46 HA 0.01 -0.13 0.80 -0.75 4.13 4.06 1oq6A16 VAL 46 HB 0.02 -0.01 -0.14 -0.04 2.12 1.95 1oq6A16 VAL 46 HG13 0.03 0.01 -0.23 -0.04 0.97 0.75 1oq6A16 VAL 46 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 1oq6A16 ASN 47 H 0.01 0.63 0.32 -0.55 8.53 8.94 1oq6A16 ASN 47 HA 0.03 0.34 0.93 -0.75 4.76 5.31 1oq6A16 ASN 47 HB2 0.01 0.01 0.14 -0.04 2.88 3.01 1oq6A16 ASN 47 HB3 0.01 -0.00 -0.07 -0.04 2.79 2.69 1oq6A16 ASN 47 HD21 0.01 0.54 0.03 -0.04 7.03 7.57 1oq6A16 ASN 47 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.55 1oq6A16 VAL 48 H 0.07 0.41 0.20 -0.55 8.24 8.37 1oq6A16 VAL 48 HA 0.06 0.09 0.97 -0.75 4.13 4.49 1oq6A16 VAL 48 HB 0.06 -0.02 -0.15 -0.04 2.12 1.97 1oq6A16 VAL 48 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.10 1oq6A16 VAL 48 HG23 0.10 0.02 -0.12 -0.04 0.95 0.92 1oq6A16 ILE 49 H 0.08 0.71 0.25 -0.55 8.25 8.74 1oq6A16 ILE 49 HA 0.00 0.28 0.96 -0.75 4.18 4.67 1oq6A16 ILE 49 HB 0.03 -0.11 0.21 -0.04 1.89 1.98 1oq6A16 ILE 49 HG12 0.02 -0.03 -0.28 -0.04 1.49 1.15 1oq6A16 ILE 49 HG13 0.01 0.02 -0.12 -0.04 1.21 1.07 1oq6A16 ILE 49 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 1oq6A16 ILE 49 HD13 0.00 -0.00 -0.31 -0.04 0.88 0.53 1oq6A16 TYR 50 H -0.10 0.68 0.40 -0.55 8.29 8.71 1oq6A16 TYR 50 HA -0.00 0.13 1.06 -0.75 4.56 4.99 1oq6A16 TYR 50 HB2 -0.00 0.10 -0.08 -0.04 3.06 3.03 1oq6A16 TYR 50 HB3 -0.01 -0.02 -0.25 -0.04 2.98 2.66 1oq6A16 TYR 50 HD2 -0.00 0.03 -0.51 -0.04 7.15 6.63 1oq6A16 TYR 50 HE2 -0.00 0.02 -0.33 -0.04 6.85 6.50 1oq6A16 ASP 51 H 0.21 0.68 0.31 -0.55 8.40 9.05 1oq6A16 ASP 51 HA 0.02 0.23 0.73 -0.75 4.63 4.85 1oq6A16 ASP 51 HB2 0.05 0.20 0.20 -0.04 2.71 3.11 1oq6A16 ASP 51 HB3 0.08 -0.04 0.35 -0.04 2.70 3.04 1oq6A16 PRO 52 HA 0.31 0.22 0.21 -0.51 4.44 4.66 1oq6A16 PRO 52 HB2 0.03 0.05 0.08 -0.04 2.28 2.39 1oq6A16 PRO 52 HB3 -0.08 -0.04 -0.04 -0.04 2.02 1.82 1oq6A16 PRO 52 HG2 -0.03 0.06 -0.11 -0.04 2.03 1.90 1oq6A16 PRO 52 HG3 -0.13 0.02 -0.05 -0.04 2.03 1.83 1oq6A16 PRO 52 HD2 -0.05 0.06 0.00 -0.04 3.68 3.65 1oq6A16 PRO 52 HD3 -0.24 0.26 0.09 -0.04 3.65 3.71 1oq6A16 ALA 53 H 0.05 -0.04 -0.61 -0.55 8.40 7.26 1oq6A16 ALA 53 HA 0.03 0.14 0.75 -0.75 4.34 4.51 1oq6A16 ALA 53 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1oq6A16 GLU 54 H 0.08 0.26 -0.02 -0.55 8.60 8.38 1oq6A16 GLU 54 HA 0.02 0.19 0.79 -0.75 4.29 4.54 1oq6A16 GLU 54 HB2 0.04 -0.05 0.08 -0.04 2.09 2.11 1oq6A16 GLU 54 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 1oq6A16 GLU 54 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1oq6A16 GLU 54 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1oq6A16 THR 55 H 0.11 0.48 0.27 -0.55 8.28 8.59 1oq6A16 THR 55 HA -0.05 0.14 0.79 -0.75 4.39 4.52 1oq6A16 THR 55 HB -0.65 -0.01 0.06 -0.04 4.32 3.68 1oq6A16 THR 55 HG23 -0.15 0.00 0.02 -0.04 1.22 1.05 1oq6A16 GLY 56 H -0.22 0.30 0.11 -0.55 8.43 8.08 1oq6A16 GLY 56 HA2 0.21 0.14 0.29 -0.51 4.01 4.14 1oq6A16 GLY 56 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1oq6A16 THR 57 H 0.01 0.20 0.15 -0.55 8.28 8.09 1oq6A16 THR 57 HA -0.03 0.12 0.42 -0.75 4.39 4.14 1oq6A16 THR 57 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1oq6A16 THR 57 HG23 0.04 0.03 0.01 -0.04 1.22 1.25 1oq6A16 ALA 58 H -0.03 0.06 -0.11 -0.55 8.40 7.78 1oq6A16 ALA 58 HA -0.03 0.09 0.25 -0.75 4.34 3.90 1oq6A16 ALA 58 HB3 -0.03 0.05 0.03 -0.04 1.41 1.42 1oq6A16 ALA 59 H -0.09 0.10 -0.25 -0.55 8.40 7.61 1oq6A16 ALA 59 HA -0.05 0.11 0.30 -0.75 4.34 3.95 1oq6A16 ALA 59 HB3 -0.09 0.05 0.05 -0.04 1.41 1.38 1oq6A16 ILE 60 H -0.13 0.05 -0.29 -0.55 8.25 7.33 1oq6A16 ILE 60 HA -0.08 0.07 0.46 -0.75 4.18 3.88 1oq6A16 ILE 60 HB -0.13 0.07 0.13 -0.04 1.89 1.92 1oq6A16 ILE 60 HG12 -0.12 -0.03 -0.07 -0.04 1.49 1.23 1oq6A16 ILE 60 HG13 -0.14 0.03 -0.05 -0.04 1.21 1.01 1oq6A16 ILE 60 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1oq6A16 ILE 60 HD13 -0.52 -0.01 -0.04 -0.04 0.88 0.27 1oq6A16 GLN 61 H -0.05 0.69 -0.09 -0.55 8.47 8.47 1oq6A16 GLN 61 HA -0.05 -0.01 0.34 -0.75 4.36 3.89 1oq6A16 GLN 61 HB2 -0.04 0.08 0.07 -0.04 2.15 2.22 1oq6A16 GLN 61 HB3 -0.05 0.04 -0.04 -0.04 2.02 1.92 1oq6A16 GLN 61 HG2 -0.07 0.02 -0.01 -0.04 2.40 2.30 1oq6A16 GLN 61 HG3 -0.09 -0.03 0.05 -0.04 2.39 2.28 1oq6A16 GLN 61 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1oq6A16 GLN 61 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 1oq6A16 GLU 62 H -0.04 0.42 -0.15 -0.55 8.60 8.28 1oq6A16 GLU 62 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 1oq6A16 GLU 62 HB2 -0.04 0.09 0.22 -0.04 2.09 2.32 1oq6A16 GLU 62 HB3 -0.03 0.02 0.00 -0.04 1.99 1.95 1oq6A16 GLU 62 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.30 1oq6A16 GLU 62 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1oq6A16 LYS 63 H -0.04 0.70 -0.08 -0.55 8.42 8.45 1oq6A16 LYS 63 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1oq6A16 LYS 63 HB2 -0.04 0.10 0.15 -0.04 1.87 2.03 1oq6A16 LYS 63 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.60 1oq6A16 LYS 63 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 1oq6A16 LYS 63 HG3 -0.04 0.04 -0.00 -0.04 1.46 1.42 1oq6A16 LYS 63 HD2 -0.02 0.17 -0.10 -0.04 1.69 1.69 1oq6A16 LYS 63 HD3 -0.02 -0.08 -0.05 -0.04 1.68 1.49 1oq6A16 LYS 63 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1oq6A16 LYS 63 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 1oq6A16 ILE 64 H -0.02 0.67 -0.18 -0.55 8.25 8.17 1oq6A16 ILE 64 HA 0.01 -0.07 0.20 -0.75 4.18 3.57 1oq6A16 ILE 64 HB -0.02 0.17 0.22 -0.04 1.89 2.21 1oq6A16 ILE 64 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.39 1oq6A16 ILE 64 HG13 -0.00 -0.09 -0.16 -0.04 1.21 0.91 1oq6A16 ILE 64 HG23 0.01 -0.05 -0.27 -0.04 0.93 0.58 1oq6A16 ILE 64 HD13 0.05 -0.04 -0.24 -0.04 0.88 0.61 1oq6A16 GLU 65 H -0.00 0.64 -0.14 -0.55 8.60 8.55 1oq6A16 GLU 65 HA 0.03 0.10 0.51 -0.75 4.29 4.18 1oq6A16 GLU 65 HB2 -0.01 0.16 0.22 -0.04 2.09 2.42 1oq6A16 GLU 65 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1oq6A16 GLU 65 HG2 -0.04 -0.01 0.08 -0.04 2.34 2.33 1oq6A16 GLU 65 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 1oq6A16 LYS 66 H 0.00 0.65 0.05 -0.55 8.42 8.57 1oq6A16 LYS 66 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1oq6A16 LYS 66 HB2 -0.00 0.09 0.14 -0.04 1.87 2.06 1oq6A16 LYS 66 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 1oq6A16 LYS 66 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1oq6A16 LYS 66 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1oq6A16 LYS 66 HD2 0.00 0.01 0.06 -0.04 1.69 1.73 1oq6A16 LYS 66 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1oq6A16 LYS 66 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1oq6A16 LYS 66 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1oq6A16 LEU 67 H 0.02 0.62 -0.36 -0.55 8.37 8.11 1oq6A16 LEU 67 HA 0.02 0.02 0.58 -0.75 4.35 4.23 1oq6A16 LEU 67 HB2 0.02 0.11 0.01 -0.04 1.64 1.73 1oq6A16 LEU 67 HB3 -0.01 -0.16 -0.01 -0.04 1.64 1.41 1oq6A16 LEU 67 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 1oq6A16 LEU 67 HD13 -0.04 -0.05 -0.30 -0.04 0.93 0.50 1oq6A16 LEU 67 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1oq6A16 GLY 68 H 0.08 0.48 -0.27 -0.55 8.43 8.16 1oq6A16 GLY 68 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1oq6A16 GLY 68 HA3 0.09 0.00 0.56 -0.51 4.01 4.16 1oq6A16 TYR 69 H 0.16 0.49 0.25 -0.55 8.29 8.64 1oq6A16 TYR 69 HA 0.04 0.14 0.79 -0.75 4.56 4.78 1oq6A16 TYR 69 HB2 0.02 0.04 -0.26 -0.04 3.06 2.82 1oq6A16 TYR 69 HB3 0.03 -0.10 -0.11 -0.04 2.98 2.76 1oq6A16 TYR 69 HD2 0.03 0.08 -0.15 -0.04 7.15 7.06 1oq6A16 TYR 69 HE2 0.01 -0.14 -0.11 -0.04 6.85 6.57 1oq6A16 HIS 70 H 0.26 0.43 0.16 -0.55 8.41 8.70 1oq6A16 HIS 70 HA 0.05 0.12 0.67 -0.75 4.63 4.71 1oq6A16 HIS 70 HB2 -0.02 0.07 -0.30 -0.04 3.26 2.98 1oq6A16 HIS 70 HB3 -0.02 -0.10 -0.15 -0.04 3.20 2.89 1oq6A16 HIS 70 HD2 0.02 -0.06 -0.62 -0.04 6.97 6.27 1oq6A16 HIS 70 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1oq6A16 VAL 71 H -0.03 0.22 0.10 -0.55 8.24 7.98 1oq6A16 VAL 71 HA 0.14 0.14 0.93 -0.75 4.13 4.59 1oq6A16 VAL 71 HB 0.05 -0.02 -0.06 -0.04 2.12 2.05 1oq6A16 VAL 71 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1oq6A16 VAL 71 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1oq6A16 VAL 72 H 0.10 0.75 0.04 -0.55 8.24 8.58 1oq6A16 VAL 72 HA 0.12 0.16 0.77 -0.75 4.13 4.42 1oq6A16 VAL 72 HB 0.06 -0.06 -0.12 -0.04 2.12 1.96 1oq6A16 VAL 72 HG13 0.06 0.01 -0.11 -0.04 0.97 0.88 1oq6A16 VAL 72 HG23 0.10 0.02 -0.42 -0.04 0.95 0.61 1oq6A16 ILE 73 H 0.05 0.26 0.04 -0.55 8.25 8.06 1oq6A16 ILE 73 HA 0.03 0.10 0.96 -0.75 4.18 4.52 1oq6A16 ILE 73 HB 0.03 0.06 0.18 -0.04 1.89 2.12 1oq6A16 ILE 73 HG12 0.03 0.02 -0.04 -0.04 1.49 1.46 1oq6A16 ILE 73 HG13 0.03 0.06 -0.15 -0.04 1.21 1.11 1oq6A16 ILE 73 HG23 0.02 0.01 0.03 -0.04 0.93 0.96 1oq6A16 ILE 73 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.61 1oq6A16 GLU 74 H 0.03 0.20 -0.09 -0.55 8.60 8.19 1oq6A16 GLU 74 HA 0.02 0.24 0.68 -0.75 4.29 4.48 1oq6A16 GLU 74 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1oq6A16 GLU 74 HB3 0.01 0.06 0.12 -0.04 1.99 2.15 1oq6A16 GLU 74 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 1oq6A16 GLU 74 HG3 0.02 -0.10 -0.08 -0.04 2.34 2.14 1oq6A16 GLY 75 H 0.02 -0.05 -0.41 -0.55 8.43 7.44 1oq6A16 GLY 75 HA2 0.01 0.11 0.49 -0.51 4.01 4.11 1oq6A16 GLY 75 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1oq6A16 ARG 76 H 0.02 0.32 -0.55 -0.55 8.46 7.70 1oq6A16 ARG 76 HA 0.01 0.21 0.44 -0.75 4.34 4.24 1oq6A16 ARG 76 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 1oq6A16 ARG 76 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 1oq6A16 ARG 76 HG2 0.01 -0.00 0.03 -0.04 1.67 1.67 1oq6A16 ARG 76 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 1oq6A16 ARG 76 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1oq6A16 ARG 76 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17