============================================================================= 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 1.012 3.687 7.764 -99.200 -91.000 TYR 69 0.840 -2.246 -5.893 -6.231 -99.200 -91.000 HIS 70 0.900 -4.592 -11.311 0.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq6A2 MET 1 HA 0.00 -0.05 0.16 -0.75 4.52 3.88 1oq6A2 MET 1 HB2 0.00 -0.06 0.13 -0.04 2.15 2.19 1oq6A2 MET 1 HB3 0.00 0.00 0.03 -0.04 2.03 2.03 1oq6A2 MET 1 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1oq6A2 MET 1 HG3 0.00 0.00 0.05 -0.04 2.56 2.57 1oq6A2 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1oq6A2 LEU 2 H 0.00 0.07 0.10 -0.55 8.37 8.00 1oq6A2 LEU 2 HA 0.01 0.02 0.34 -0.75 4.35 3.97 1oq6A2 LEU 2 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 1oq6A2 LEU 2 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1oq6A2 LEU 2 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1oq6A2 LEU 2 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1oq6A2 LEU 2 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1oq6A2 SER 3 H 0.01 0.18 -0.09 -0.55 8.46 8.01 1oq6A2 SER 3 HA 0.01 0.08 0.66 -0.75 4.49 4.50 1oq6A2 SER 3 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 1oq6A2 SER 3 HB3 0.02 0.12 0.14 -0.04 3.93 4.17 1oq6A2 GLU 4 H 0.02 0.04 0.14 -0.55 8.60 8.25 1oq6A2 GLU 4 HA 0.00 0.22 0.53 -0.75 4.29 4.30 1oq6A2 GLU 4 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1oq6A2 GLU 4 HB3 -0.01 0.01 0.15 -0.04 1.99 2.11 1oq6A2 GLU 4 HG2 -0.00 0.09 0.12 -0.04 2.34 2.51 1oq6A2 GLU 4 HG3 0.00 0.08 -0.12 -0.04 2.34 2.25 1oq6A2 GLN 5 H -0.01 0.31 0.21 -0.55 8.47 8.43 1oq6A2 GLN 5 HA -0.01 0.22 0.65 -0.75 4.36 4.47 1oq6A2 GLN 5 HB2 -0.02 -0.02 -0.01 -0.04 2.15 2.06 1oq6A2 GLN 5 HB3 -0.02 -0.02 -0.08 -0.04 2.02 1.86 1oq6A2 GLN 5 HG2 0.01 0.02 -0.60 -0.04 2.40 1.79 1oq6A2 GLN 5 HG3 0.00 -0.00 -0.15 -0.04 2.39 2.20 1oq6A2 GLN 5 HE21 0.01 0.11 -0.27 -0.04 6.97 6.78 1oq6A2 GLN 5 HE22 0.05 -0.01 -0.23 -0.04 7.69 7.46 1oq6A2 LYS 6 H -0.14 0.76 0.42 -0.55 8.42 8.90 1oq6A2 LYS 6 HA -0.10 0.10 0.32 -0.75 4.32 3.89 1oq6A2 LYS 6 HB2 -0.23 -0.02 0.04 -0.04 1.87 1.62 1oq6A2 LYS 6 HB3 -0.17 -0.03 0.07 -0.04 1.79 1.62 1oq6A2 LYS 6 HG2 -0.07 0.05 0.27 -0.04 1.46 1.68 1oq6A2 LYS 6 HG3 -0.06 0.02 -0.13 -0.04 1.46 1.25 1oq6A2 LYS 6 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1oq6A2 LYS 6 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.55 1oq6A2 LYS 6 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.96 1oq6A2 LYS 6 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1oq6A2 GLU 7 H -0.12 0.22 0.07 -0.55 8.60 8.23 1oq6A2 GLU 7 HA -0.12 0.21 0.72 -0.75 4.29 4.36 1oq6A2 GLU 7 HB2 -0.05 0.02 0.19 -0.04 2.09 2.20 1oq6A2 GLU 7 HB3 -0.05 0.02 -0.00 -0.04 1.99 1.92 1oq6A2 GLU 7 HG2 -0.04 0.04 -0.06 -0.04 2.34 2.24 1oq6A2 GLU 7 HG3 -0.06 -0.02 -0.28 -0.04 2.34 1.94 1oq6A2 ILE 8 H -0.19 0.40 0.27 -0.55 8.25 8.18 1oq6A2 ILE 8 HA -0.07 0.15 0.65 -0.75 4.18 4.16 1oq6A2 ILE 8 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 1oq6A2 ILE 8 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.37 1oq6A2 ILE 8 HG13 -0.11 0.07 -0.02 -0.04 1.21 1.11 1oq6A2 ILE 8 HG23 0.04 0.02 0.01 -0.04 0.93 0.95 1oq6A2 ILE 8 HD13 -0.66 -0.02 -0.18 -0.04 0.88 -0.02 1oq6A2 ALA 9 H -0.00 0.24 0.25 -0.55 8.40 8.34 1oq6A2 ALA 9 HA 0.01 0.29 0.99 -0.75 4.34 4.87 1oq6A2 ALA 9 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1oq6A2 MET 10 H 0.02 0.70 0.39 -0.55 8.47 9.04 1oq6A2 MET 10 HA 0.02 0.09 0.84 -0.75 4.52 4.72 1oq6A2 MET 10 HB2 0.05 -0.05 -0.20 -0.04 2.15 1.91 1oq6A2 MET 10 HB3 0.04 0.04 -0.06 -0.04 2.03 2.01 1oq6A2 MET 10 HG2 0.03 0.15 0.05 -0.04 2.63 2.83 1oq6A2 MET 10 HG3 0.04 0.06 0.03 -0.04 2.56 2.65 1oq6A2 MET 10 HE3 0.10 -0.02 -0.11 -0.04 2.10 2.04 1oq6A2 GLN 11 H 0.02 0.65 0.42 -0.55 8.47 9.02 1oq6A2 GLN 11 HA 0.03 0.22 0.98 -0.75 4.36 4.83 1oq6A2 GLN 11 HB2 0.01 -0.07 0.11 -0.04 2.15 2.17 1oq6A2 GLN 11 HB3 0.02 0.10 0.02 -0.04 2.02 2.11 1oq6A2 GLN 11 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.23 1oq6A2 GLN 11 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 1oq6A2 GLN 11 HE21 0.02 -0.04 0.14 -0.04 6.97 7.05 1oq6A2 GLN 11 HE22 0.02 0.43 0.25 -0.04 7.69 8.35 1oq6A2 VAL 12 H 0.04 0.38 0.22 -0.55 8.24 8.34 1oq6A2 VAL 12 HA 0.11 0.17 0.83 -0.75 4.13 4.49 1oq6A2 VAL 12 HB 0.09 0.01 -0.05 -0.04 2.12 2.13 1oq6A2 VAL 12 HG13 0.26 0.00 -0.09 -0.04 0.97 1.11 1oq6A2 VAL 12 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.67 1oq6A2 SER 13 H 0.14 0.69 0.25 -0.55 8.46 8.99 1oq6A2 SER 13 HA 0.02 0.06 0.34 -0.75 4.49 4.15 1oq6A2 SER 13 HB2 0.01 -0.02 -0.26 -0.04 3.95 3.65 1oq6A2 SER 13 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.86 1oq6A2 GLY 14 H -0.03 0.12 0.09 -0.55 8.43 8.05 1oq6A2 GLY 14 HA2 -0.09 0.03 0.37 -0.51 4.01 3.81 1oq6A2 GLY 14 HA3 -0.11 0.09 0.42 -0.51 4.01 3.89 1oq6A2 MET 15 H -0.11 0.24 0.13 -0.55 8.47 8.18 1oq6A2 MET 15 HA -0.30 0.18 0.68 -0.75 4.52 4.32 1oq6A2 MET 15 HB2 0.10 -0.11 0.01 -0.04 2.15 2.11 1oq6A2 MET 15 HB3 -0.26 0.18 -0.44 -0.04 2.03 1.47 1oq6A2 MET 15 HG2 0.09 0.02 -0.30 -0.04 2.63 2.40 1oq6A2 MET 15 HG3 -0.02 -0.07 -0.24 -0.04 2.56 2.19 1oq6A2 MET 15 HE3 0.01 0.02 -0.16 -0.04 2.10 1.93 1oq6A2 THR 16 H 0.02 0.02 0.19 -0.55 8.28 7.95 1oq6A2 THR 16 HA -0.00 0.22 0.83 -0.75 4.39 4.69 1oq6A2 THR 16 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1oq6A2 THR 16 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18 1oq6A2 CYS 17 H 0.07 0.05 0.23 -0.55 8.50 8.30 1oq6A2 CYS 17 HA 0.04 0.28 0.74 -0.75 4.58 4.88 1oq6A2 CYS 17 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 1oq6A2 CYS 17 HB3 0.03 0.19 -0.21 -0.04 2.97 2.94 1oq6A2 ALA 18 H 0.03 0.27 0.15 -0.55 8.40 8.31 1oq6A2 ALA 18 HA 0.05 0.12 0.50 -0.75 4.34 4.25 1oq6A2 ALA 18 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 1oq6A2 ALA 19 H 0.03 0.07 -0.16 -0.55 8.40 7.79 1oq6A2 ALA 19 HA 0.01 0.14 0.39 -0.75 4.34 4.13 1oq6A2 ALA 19 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1oq6A2 CYS 20 H 0.06 0.05 -0.14 -0.55 8.50 7.91 1oq6A2 CYS 20 HA 0.02 0.15 0.63 -0.75 4.58 4.63 1oq6A2 CYS 20 HB2 0.21 0.16 0.07 -0.04 2.97 3.36 1oq6A2 CYS 20 HB3 0.09 0.06 0.11 -0.04 2.97 3.19 1oq6A2 ALA 21 H 0.08 0.18 -0.25 -0.55 8.40 7.86 1oq6A2 ALA 21 HA -0.38 0.08 0.33 -0.75 4.34 3.62 1oq6A2 ALA 21 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1oq6A2 ALA 22 H -0.03 0.37 -0.43 -0.55 8.40 7.76 1oq6A2 ALA 22 HA -0.04 -0.03 0.64 -0.75 4.34 4.15 1oq6A2 ALA 22 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 1oq6A2 ARG 23 H -0.04 0.43 0.02 -0.55 8.46 8.31 1oq6A2 ARG 23 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 1oq6A2 ARG 23 HB2 -0.03 0.05 0.26 -0.04 1.90 2.13 1oq6A2 ARG 23 HB3 -0.03 0.05 -0.03 -0.04 1.80 1.75 1oq6A2 ARG 23 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 1oq6A2 ARG 23 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1oq6A2 ARG 23 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.20 1oq6A2 ARG 23 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1oq6A2 ILE 24 H -0.18 0.59 -0.20 -0.55 8.25 7.92 1oq6A2 ILE 24 HA -0.11 0.10 0.29 -0.75 4.18 3.71 1oq6A2 ILE 24 HB -0.22 0.02 -0.05 -0.04 1.89 1.60 1oq6A2 ILE 24 HG12 -0.35 0.14 0.10 -0.04 1.49 1.33 1oq6A2 ILE 24 HG13 -0.23 -0.03 -0.10 -0.04 1.21 0.81 1oq6A2 ILE 24 HG23 -0.48 0.05 -0.13 -0.04 0.93 0.33 1oq6A2 ILE 24 HD13 -0.99 -0.02 -0.07 -0.04 0.88 -0.24 1oq6A2 GLU 25 H -0.13 0.36 -0.12 -0.55 8.60 8.17 1oq6A2 GLU 25 HA -0.04 -0.03 0.24 -0.75 4.29 3.71 1oq6A2 GLU 25 HB2 -0.05 0.17 0.16 -0.04 2.09 2.32 1oq6A2 GLU 25 HB3 -0.02 0.00 -0.24 -0.04 1.99 1.69 1oq6A2 GLU 25 HG2 -0.02 -0.10 -0.21 -0.04 2.34 1.96 1oq6A2 GLU 25 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1oq6A2 LYS 26 H -0.04 0.62 -0.28 -0.55 8.42 8.16 1oq6A2 LYS 26 HA -0.02 0.02 0.38 -0.75 4.32 3.95 1oq6A2 LYS 26 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 1oq6A2 LYS 26 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 1oq6A2 LYS 26 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1oq6A2 LYS 26 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1oq6A2 LYS 26 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 1oq6A2 LYS 26 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1oq6A2 LYS 26 HE2 -0.01 -0.09 0.05 -0.04 2.99 2.90 1oq6A2 LYS 26 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 1oq6A2 GLY 27 H -0.04 0.71 -0.05 -0.55 8.43 8.51 1oq6A2 GLY 27 HA2 -0.02 0.01 0.48 -0.51 4.01 3.98 1oq6A2 GLY 27 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 1oq6A2 LEU 28 H -0.03 0.49 -0.33 -0.55 8.37 7.95 1oq6A2 LEU 28 HA -0.02 0.04 0.51 -0.75 4.35 4.12 1oq6A2 LEU 28 HB2 -0.03 0.11 -0.07 -0.04 1.64 1.61 1oq6A2 LEU 28 HB3 -0.01 0.01 0.00 -0.04 1.64 1.60 1oq6A2 LEU 28 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 1oq6A2 LEU 28 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 1oq6A2 LEU 28 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 1oq6A2 LYS 29 H -0.01 0.61 -0.09 -0.55 8.42 8.38 1oq6A2 LYS 29 HA 0.01 -0.03 0.09 -0.75 4.32 3.63 1oq6A2 LYS 29 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.97 1oq6A2 LYS 29 HB3 -0.00 0.10 -0.02 -0.04 1.79 1.83 1oq6A2 LYS 29 HG2 0.01 0.26 -0.03 -0.04 1.46 1.65 1oq6A2 LYS 29 HG3 0.01 -0.27 -0.22 -0.04 1.46 0.94 1oq6A2 LYS 29 HD2 0.00 -0.20 0.15 -0.04 1.69 1.59 1oq6A2 LYS 29 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 1oq6A2 LYS 29 HE2 0.00 -0.10 0.05 -0.04 2.99 2.90 1oq6A2 LYS 29 HE3 0.00 0.04 0.01 -0.04 2.99 2.99 1oq6A2 ARG 30 H -0.01 0.14 -0.94 -0.55 8.46 7.10 1oq6A2 ARG 30 HA -0.00 0.07 0.62 -0.75 4.34 4.27 1oq6A2 ARG 30 HB2 -0.01 0.12 0.08 -0.04 1.90 2.05 1oq6A2 ARG 30 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.75 1oq6A2 ARG 30 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 1oq6A2 ARG 30 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.57 1oq6A2 ARG 30 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.15 1oq6A2 ARG 30 HD3 -0.00 0.04 0.12 -0.04 3.22 3.33 1oq6A2 MET 31 H -0.01 0.54 -0.28 -0.55 8.47 8.17 1oq6A2 MET 31 HA -0.01 0.09 0.69 -0.75 4.52 4.54 1oq6A2 MET 31 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.10 1oq6A2 MET 31 HB3 -0.02 0.09 0.11 -0.04 2.03 2.17 1oq6A2 MET 31 HG2 -0.03 0.01 -0.11 -0.04 2.63 2.46 1oq6A2 MET 31 HG3 -0.04 0.24 -0.32 -0.04 2.56 2.40 1oq6A2 MET 31 HE3 -0.04 0.02 0.00 -0.04 2.10 2.05 1oq6A2 PRO 32 HA -0.01 0.08 0.46 -0.51 4.44 4.46 1oq6A2 PRO 32 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1oq6A2 PRO 32 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 1oq6A2 PRO 32 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1oq6A2 PRO 32 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1oq6A2 PRO 32 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 1oq6A2 PRO 32 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 1oq6A2 GLY 33 H 0.00 0.19 0.10 -0.55 8.43 8.17 1oq6A2 GLY 33 HA2 0.02 -0.03 0.41 -0.51 4.01 3.89 1oq6A2 GLY 33 HA3 -0.02 0.10 0.54 -0.51 4.01 4.11 1oq6A2 VAL 34 H -0.01 0.42 -0.57 -0.55 8.24 7.53 1oq6A2 VAL 34 HA 0.10 -0.09 0.80 -0.75 4.13 4.19 1oq6A2 VAL 34 HB -0.00 0.27 -0.10 -0.04 2.12 2.24 1oq6A2 VAL 34 HG13 0.06 -0.03 -0.35 -0.04 0.97 0.61 1oq6A2 VAL 34 HG23 -0.07 -0.04 -0.20 -0.04 0.95 0.59 1oq6A2 THR 35 H 0.08 0.29 0.44 -0.55 8.28 8.53 1oq6A2 THR 35 HA 0.02 0.14 0.59 -0.75 4.39 4.39 1oq6A2 THR 35 HB 0.03 0.04 0.19 -0.04 4.32 4.54 1oq6A2 THR 35 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 1oq6A2 ASP 36 H 0.04 0.57 0.38 -0.55 8.40 8.83 1oq6A2 ASP 36 HA 0.01 0.22 0.75 -0.75 4.63 4.86 1oq6A2 ASP 36 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1oq6A2 ASP 36 HB3 0.01 -0.04 0.08 -0.04 2.70 2.70 1oq6A2 ALA 37 H 0.01 0.30 0.16 -0.55 8.40 8.32 1oq6A2 ALA 37 HA 0.02 0.00 0.73 -0.75 4.34 4.33 1oq6A2 ALA 37 HB3 0.01 0.05 -0.09 -0.04 1.41 1.33 1oq6A2 ASN 38 H 0.01 0.78 0.26 -0.55 8.53 9.03 1oq6A2 ASN 38 HA -0.01 0.10 0.86 -0.75 4.76 4.96 1oq6A2 ASN 38 HB2 -0.00 -0.01 -0.07 -0.04 2.88 2.75 1oq6A2 ASN 38 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.77 1oq6A2 ASN 38 HD21 0.00 0.25 0.02 -0.04 7.03 7.26 1oq6A2 ASN 38 HD22 -0.00 -0.04 -0.30 -0.04 7.74 7.36 1oq6A2 VAL 39 H -0.01 0.18 0.18 -0.55 8.24 8.04 1oq6A2 VAL 39 HA -0.00 0.03 0.80 -0.75 4.13 4.20 1oq6A2 VAL 39 HB -0.03 0.14 0.09 -0.04 2.12 2.28 1oq6A2 VAL 39 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 1oq6A2 VAL 39 HG23 -0.01 -0.03 0.00 -0.04 0.95 0.88 1oq6A2 ASN 40 H 0.01 0.62 0.25 -0.55 8.53 8.87 1oq6A2 ASN 40 HA 0.01 0.14 0.78 -0.75 4.76 4.93 1oq6A2 ASN 40 HB2 0.00 0.08 -0.18 -0.04 2.88 2.74 1oq6A2 ASN 40 HB3 0.01 0.01 -0.08 -0.04 2.79 2.69 1oq6A2 ASN 40 HD21 0.00 0.04 -0.07 -0.04 7.03 6.97 1oq6A2 ASN 40 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1oq6A2 LEU 41 H 0.01 0.23 -0.24 -0.55 8.37 7.82 1oq6A2 LEU 41 HA 0.02 0.07 0.35 -0.75 4.35 4.05 1oq6A2 LEU 41 HB2 0.02 0.02 0.05 -0.04 1.64 1.68 1oq6A2 LEU 41 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1oq6A2 LEU 41 HG 0.06 -0.03 -0.09 -0.04 1.64 1.53 1oq6A2 LEU 41 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1oq6A2 LEU 41 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 1oq6A2 ALA 42 H 0.01 0.07 -0.32 -0.55 8.40 7.62 1oq6A2 ALA 42 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1oq6A2 ALA 42 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1oq6A2 THR 43 H 0.01 0.38 -0.40 -0.55 8.28 7.73 1oq6A2 THR 43 HA 0.01 0.20 0.67 -0.75 4.39 4.51 1oq6A2 THR 43 HB 0.01 0.01 -0.06 -0.04 4.32 4.24 1oq6A2 THR 43 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 1oq6A2 GLU 44 H 0.02 0.55 -0.24 -0.55 8.60 8.38 1oq6A2 GLU 44 HA 0.03 -0.03 0.33 -0.75 4.29 3.86 1oq6A2 GLU 44 HB2 0.01 0.10 -0.29 -0.04 2.09 1.88 1oq6A2 GLU 44 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1oq6A2 GLU 44 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1oq6A2 GLU 44 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1oq6A2 THR 45 H 0.02 0.39 -0.43 -0.55 8.28 7.71 1oq6A2 THR 45 HA 0.02 0.20 0.89 -0.75 4.39 4.74 1oq6A2 THR 45 HB 0.01 -0.05 -0.03 -0.04 4.32 4.21 1oq6A2 THR 45 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1oq6A2 VAL 46 H 0.02 0.78 0.37 -0.55 8.24 8.87 1oq6A2 VAL 46 HA 0.01 -0.09 0.80 -0.75 4.13 4.10 1oq6A2 VAL 46 HB 0.02 -0.01 -0.06 -0.04 2.12 2.02 1oq6A2 VAL 46 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.71 1oq6A2 VAL 46 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.69 1oq6A2 ASN 47 H 0.01 0.66 0.31 -0.55 8.53 8.96 1oq6A2 ASN 47 HA 0.01 0.35 0.93 -0.75 4.76 5.29 1oq6A2 ASN 47 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 1oq6A2 ASN 47 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 1oq6A2 ASN 47 HD21 -0.01 0.49 -0.09 -0.04 7.03 7.37 1oq6A2 ASN 47 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.51 1oq6A2 VAL 48 H 0.02 0.49 0.16 -0.55 8.24 8.36 1oq6A2 VAL 48 HA 0.05 0.09 0.97 -0.75 4.13 4.49 1oq6A2 VAL 48 HB 0.08 0.00 -0.25 -0.04 2.12 1.91 1oq6A2 VAL 48 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.06 1oq6A2 VAL 48 HG23 0.15 0.02 -0.11 -0.04 0.95 0.97 1oq6A2 ILE 49 H 0.06 0.71 0.26 -0.55 8.25 8.72 1oq6A2 ILE 49 HA -0.06 0.24 0.86 -0.75 4.18 4.48 1oq6A2 ILE 49 HB 0.02 -0.10 0.21 -0.04 1.89 1.98 1oq6A2 ILE 49 HG12 0.01 -0.03 -0.32 -0.04 1.49 1.11 1oq6A2 ILE 49 HG13 -0.00 0.02 -0.15 -0.04 1.21 1.04 1oq6A2 ILE 49 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.77 1oq6A2 ILE 49 HD13 -0.02 -0.00 -0.29 -0.04 0.88 0.52 1oq6A2 TYR 50 H -0.16 0.67 0.42 -0.55 8.29 8.67 1oq6A2 TYR 50 HA -0.00 0.10 1.12 -0.75 4.56 5.03 1oq6A2 TYR 50 HB2 -0.00 0.09 -0.08 -0.04 3.06 3.03 1oq6A2 TYR 50 HB3 -0.00 -0.01 -0.23 -0.04 2.98 2.69 1oq6A2 TYR 50 HD2 -0.00 0.04 -0.56 -0.04 7.15 6.58 1oq6A2 TYR 50 HE2 0.00 0.06 -0.25 -0.04 6.85 6.62 1oq6A2 ASP 51 H 0.19 0.69 0.37 -0.55 8.40 9.10 1oq6A2 ASP 51 HA 0.08 0.29 0.79 -0.75 4.63 5.04 1oq6A2 ASP 51 HB2 0.05 0.15 0.26 -0.04 2.71 3.13 1oq6A2 ASP 51 HB3 0.07 -0.04 0.38 -0.04 2.70 3.07 1oq6A2 PRO 52 HA 0.32 0.12 0.08 -0.51 4.44 4.45 1oq6A2 PRO 52 HB2 0.07 0.06 0.06 -0.04 2.28 2.42 1oq6A2 PRO 52 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 1oq6A2 PRO 52 HG2 0.02 0.07 -0.13 -0.04 2.03 1.96 1oq6A2 PRO 52 HG3 -0.03 0.05 -0.11 -0.04 2.03 1.90 1oq6A2 PRO 52 HD2 0.03 0.08 -0.08 -0.04 3.68 3.67 1oq6A2 PRO 52 HD3 -0.02 0.23 0.12 -0.04 3.65 3.94 1oq6A2 ALA 53 H 0.07 -0.05 -0.56 -0.55 8.40 7.31 1oq6A2 ALA 53 HA 0.03 0.15 0.76 -0.75 4.34 4.53 1oq6A2 ALA 53 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 1oq6A2 GLU 54 H 0.06 0.20 -0.06 -0.55 8.60 8.25 1oq6A2 GLU 54 HA 0.01 0.17 0.67 -0.75 4.29 4.38 1oq6A2 GLU 54 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1oq6A2 GLU 54 HB3 0.02 -0.05 0.24 -0.04 1.99 2.16 1oq6A2 GLU 54 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1oq6A2 GLU 54 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1oq6A2 THR 55 H 0.02 0.48 0.26 -0.55 8.28 8.50 1oq6A2 THR 55 HA -0.13 0.18 0.67 -0.75 4.39 4.35 1oq6A2 THR 55 HB -0.95 -0.20 -0.04 -0.04 4.32 3.09 1oq6A2 THR 55 HG23 -0.20 0.00 -0.09 -0.04 1.22 0.89 1oq6A2 GLY 56 H -0.40 -0.04 -0.19 -0.55 8.43 7.25 1oq6A2 GLY 56 HA2 0.14 0.04 0.45 -0.51 4.01 4.13 1oq6A2 GLY 56 HA3 0.03 0.32 0.07 -0.51 4.01 3.92 1oq6A2 THR 57 H 0.04 0.23 0.12 -0.55 8.28 8.11 1oq6A2 THR 57 HA -0.07 0.01 0.22 -0.75 4.39 3.80 1oq6A2 THR 57 HB 0.02 0.02 0.02 -0.04 4.32 4.35 1oq6A2 THR 57 HG23 0.10 0.03 0.06 -0.04 1.22 1.37 1oq6A2 ALA 58 H -0.03 0.58 0.79 -0.55 8.40 9.19 1oq6A2 ALA 58 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1oq6A2 ALA 58 HB3 -0.03 0.04 0.17 -0.04 1.41 1.55 1oq6A2 ALA 59 H -0.11 0.10 -0.35 -0.55 8.40 7.49 1oq6A2 ALA 59 HA -0.05 0.13 0.21 -0.75 4.34 3.87 1oq6A2 ALA 59 HB3 -0.09 0.06 0.00 -0.04 1.41 1.35 1oq6A2 ILE 60 H -0.13 -0.04 -0.39 -0.55 8.25 7.14 1oq6A2 ILE 60 HA -0.06 0.11 0.41 -0.75 4.18 3.89 1oq6A2 ILE 60 HB -0.09 -0.05 0.06 -0.04 1.89 1.77 1oq6A2 ILE 60 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.33 1oq6A2 ILE 60 HG13 -0.06 0.08 -0.07 -0.04 1.21 1.12 1oq6A2 ILE 60 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 1oq6A2 ILE 60 HD13 -0.42 -0.03 -0.16 -0.04 0.88 0.24 1oq6A2 GLN 61 H -0.02 0.66 -0.10 -0.55 8.47 8.46 1oq6A2 GLN 61 HA 0.04 -0.00 0.33 -0.75 4.36 3.97 1oq6A2 GLN 61 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 1oq6A2 GLN 61 HB3 0.03 0.04 -0.03 -0.04 2.02 2.02 1oq6A2 GLN 61 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 1oq6A2 GLN 61 HG3 0.07 -0.02 0.03 -0.04 2.39 2.42 1oq6A2 GLN 61 HE21 0.02 -0.07 -0.11 -0.04 6.97 6.77 1oq6A2 GLN 61 HE22 0.03 -0.06 -0.09 -0.04 7.69 7.52 1oq6A2 GLU 62 H -0.01 0.51 -0.10 -0.55 8.60 8.45 1oq6A2 GLU 62 HA 0.00 -0.00 0.42 -0.75 4.29 3.95 1oq6A2 GLU 62 HB2 -0.02 0.07 0.20 -0.04 2.09 2.30 1oq6A2 GLU 62 HB3 -0.01 0.02 0.00 -0.04 1.99 1.95 1oq6A2 GLU 62 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 1oq6A2 GLU 62 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1oq6A2 LYS 63 H -0.02 0.66 -0.11 -0.55 8.42 8.40 1oq6A2 LYS 63 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1oq6A2 LYS 63 HB2 -0.03 0.11 0.14 -0.04 1.87 2.06 1oq6A2 LYS 63 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.64 1oq6A2 LYS 63 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.34 1oq6A2 LYS 63 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1oq6A2 LYS 63 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 1oq6A2 LYS 63 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1oq6A2 LYS 63 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 1oq6A2 LYS 63 HE3 -0.02 -0.10 -0.19 -0.04 2.99 2.64 1oq6A2 ILE 64 H 0.01 0.61 -0.22 -0.55 8.25 8.10 1oq6A2 ILE 64 HA 0.02 -0.05 0.26 -0.75 4.18 3.67 1oq6A2 ILE 64 HB 0.05 0.13 0.20 -0.04 1.89 2.24 1oq6A2 ILE 64 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 1oq6A2 ILE 64 HG13 0.05 -0.12 -0.20 -0.04 1.21 0.90 1oq6A2 ILE 64 HG23 0.14 -0.04 -0.30 -0.04 0.93 0.69 1oq6A2 ILE 64 HD13 0.05 -0.03 -0.22 -0.04 0.88 0.65 1oq6A2 GLU 65 H 0.03 0.63 -0.08 -0.55 8.60 8.63 1oq6A2 GLU 65 HA -0.04 0.13 0.50 -0.75 4.29 4.13 1oq6A2 GLU 65 HB2 -0.00 0.17 0.23 -0.04 2.09 2.45 1oq6A2 GLU 65 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1oq6A2 GLU 65 HG2 0.04 0.01 0.10 -0.04 2.34 2.45 1oq6A2 GLU 65 HG3 0.02 -0.07 0.02 -0.04 2.34 2.26 1oq6A2 LYS 66 H 0.00 0.63 0.01 -0.55 8.42 8.51 1oq6A2 LYS 66 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1oq6A2 LYS 66 HB2 -0.00 0.09 0.13 -0.04 1.87 2.05 1oq6A2 LYS 66 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 1oq6A2 LYS 66 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1oq6A2 LYS 66 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1oq6A2 LYS 66 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1oq6A2 LYS 66 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 1oq6A2 LYS 66 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1oq6A2 LYS 66 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1oq6A2 LEU 67 H 0.01 0.63 -0.30 -0.55 8.37 8.17 1oq6A2 LEU 67 HA 0.01 0.01 0.54 -0.75 4.35 4.15 1oq6A2 LEU 67 HB2 0.00 0.10 0.06 -0.04 1.64 1.77 1oq6A2 LEU 67 HB3 -0.03 -0.15 0.01 -0.04 1.64 1.43 1oq6A2 LEU 67 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1oq6A2 LEU 67 HD13 -0.04 -0.06 -0.26 -0.04 0.93 0.52 1oq6A2 LEU 67 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1oq6A2 GLY 68 H 0.04 0.42 -0.36 -0.55 8.43 7.99 1oq6A2 GLY 68 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 1oq6A2 GLY 68 HA3 0.06 -0.00 0.59 -0.51 4.01 4.15 1oq6A2 TYR 69 H 0.12 0.56 0.23 -0.55 8.29 8.65 1oq6A2 TYR 69 HA -0.00 0.22 0.85 -0.75 4.56 4.87 1oq6A2 TYR 69 HB2 0.00 0.02 -0.18 -0.04 3.06 2.87 1oq6A2 TYR 69 HB3 0.03 -0.08 -0.13 -0.04 2.98 2.75 1oq6A2 TYR 69 HD2 0.02 0.12 -0.15 -0.04 7.15 7.10 1oq6A2 TYR 69 HE2 0.01 -0.11 -0.09 -0.04 6.85 6.62 1oq6A2 HIS 70 H 0.17 0.44 0.26 -0.55 8.41 8.73 1oq6A2 HIS 70 HA 0.07 0.11 0.63 -0.75 4.63 4.68 1oq6A2 HIS 70 HB2 -0.03 0.01 -0.11 -0.04 3.26 3.10 1oq6A2 HIS 70 HB3 0.01 -0.05 -0.16 -0.04 3.20 2.96 1oq6A2 HIS 70 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.77 1oq6A2 HIS 70 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1oq6A2 VAL 71 H 0.16 0.28 0.16 -0.55 8.24 8.29 1oq6A2 VAL 71 HA 0.09 0.21 0.88 -0.75 4.13 4.56 1oq6A2 VAL 71 HB 0.10 -0.01 -0.16 -0.04 2.12 2.01 1oq6A2 VAL 71 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1oq6A2 VAL 71 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.92 1oq6A2 VAL 72 H 0.03 0.82 0.27 -0.55 8.24 8.81 1oq6A2 VAL 72 HA -0.03 0.15 0.76 -0.75 4.13 4.26 1oq6A2 VAL 72 HB -0.00 -0.04 -0.06 -0.04 2.12 1.98 1oq6A2 VAL 72 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1oq6A2 VAL 72 HG23 -0.04 0.04 -0.38 -0.04 0.95 0.52 1oq6A2 ILE 73 H -0.01 0.25 0.03 -0.55 8.25 7.98 1oq6A2 ILE 73 HA 0.02 0.15 0.88 -0.75 4.18 4.47 1oq6A2 ILE 73 HB 0.01 0.04 0.14 -0.04 1.89 2.03 1oq6A2 ILE 73 HG12 0.03 0.01 -0.06 -0.04 1.49 1.43 1oq6A2 ILE 73 HG13 0.03 0.05 -0.18 -0.04 1.21 1.07 1oq6A2 ILE 73 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 1oq6A2 ILE 73 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 1oq6A2 GLU 74 H 0.01 0.25 -0.10 -0.55 8.60 8.21 1oq6A2 GLU 74 HA 0.00 0.14 0.55 -0.75 4.29 4.23 1oq6A2 GLU 74 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1oq6A2 GLU 74 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 1oq6A2 GLU 74 HG2 -0.00 -0.11 -0.13 -0.04 2.34 2.06 1oq6A2 GLU 74 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 1oq6A2 GLY 75 H 0.01 -0.00 -0.62 -0.55 8.43 7.27 1oq6A2 GLY 75 HA2 0.00 0.19 0.66 -0.51 4.01 4.36 1oq6A2 GLY 75 HA3 0.01 0.03 0.34 -0.51 4.01 3.87 1oq6A2 ARG 76 H 0.01 0.17 -0.27 -0.55 8.46 7.81 1oq6A2 ARG 76 HA 0.01 0.12 0.41 -0.75 4.34 4.12 1oq6A2 ARG 76 HB2 0.01 0.18 0.07 -0.04 1.90 2.11 1oq6A2 ARG 76 HB3 0.01 0.02 0.06 -0.04 1.80 1.84 1oq6A2 ARG 76 HG2 0.01 -0.00 0.06 -0.04 1.67 1.70 1oq6A2 ARG 76 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1oq6A2 ARG 76 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 1oq6A2 ARG 76 HD3 0.01 0.01 0.02 -0.04 3.22 3.22