============================================================================= 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 1.016 3.762 7.716 -99.200 -91.000 TYR 69 0.840 -2.385 -6.009 -6.354 -99.200 -91.000 HIS 70 0.900 -2.675 -11.517 1.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq6A15 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.86 1oq6A15 MET 1 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 1oq6A15 MET 1 HB3 0.00 -0.03 0.08 -0.04 2.03 2.05 1oq6A15 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1oq6A15 MET 1 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1oq6A15 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 1oq6A15 LEU 2 H 0.00 0.05 0.08 -0.55 8.37 7.96 1oq6A15 LEU 2 HA 0.01 0.11 0.66 -0.75 4.35 4.38 1oq6A15 LEU 2 HB2 0.00 -0.03 0.01 -0.04 1.64 1.58 1oq6A15 LEU 2 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 1oq6A15 LEU 2 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1oq6A15 LEU 2 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1oq6A15 LEU 2 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1oq6A15 SER 3 H 0.01 0.13 0.11 -0.55 8.46 8.16 1oq6A15 SER 3 HA 0.02 0.03 0.58 -0.75 4.49 4.36 1oq6A15 SER 3 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1oq6A15 SER 3 HB3 0.02 -0.01 0.11 -0.04 3.93 4.02 1oq6A15 GLU 4 H 0.02 0.14 0.21 -0.55 8.60 8.41 1oq6A15 GLU 4 HA 0.00 0.11 0.69 -0.75 4.29 4.33 1oq6A15 GLU 4 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1oq6A15 GLU 4 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1oq6A15 GLU 4 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.38 1oq6A15 GLU 4 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1oq6A15 GLN 5 H -0.01 0.22 0.19 -0.55 8.47 8.32 1oq6A15 GLN 5 HA 0.00 0.23 0.92 -0.75 4.36 4.76 1oq6A15 GLN 5 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1oq6A15 GLN 5 HB3 -0.02 0.00 -0.05 -0.04 2.02 1.91 1oq6A15 GLN 5 HG2 0.02 0.10 -0.48 -0.04 2.40 2.00 1oq6A15 GLN 5 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 1oq6A15 GLN 5 HE21 0.03 0.28 -0.52 -0.04 6.97 6.72 1oq6A15 GLN 5 HE22 0.05 0.05 -0.37 -0.04 7.69 7.38 1oq6A15 LYS 6 H -0.11 0.79 0.44 -0.55 8.42 8.99 1oq6A15 LYS 6 HA -0.09 0.10 0.47 -0.75 4.32 4.04 1oq6A15 LYS 6 HB2 -0.24 -0.03 0.00 -0.04 1.87 1.56 1oq6A15 LYS 6 HB3 -0.15 -0.02 0.07 -0.04 1.79 1.64 1oq6A15 LYS 6 HG2 -0.06 0.08 0.19 -0.04 1.46 1.63 1oq6A15 LYS 6 HG3 -0.06 -0.04 -0.43 -0.04 1.46 0.90 1oq6A15 LYS 6 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 1oq6A15 LYS 6 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 1oq6A15 LYS 6 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1oq6A15 LYS 6 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1oq6A15 GLU 7 H -0.11 0.22 0.09 -0.55 8.60 8.25 1oq6A15 GLU 7 HA -0.11 0.20 0.80 -0.75 4.29 4.42 1oq6A15 GLU 7 HB2 -0.05 0.02 0.20 -0.04 2.09 2.21 1oq6A15 GLU 7 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1oq6A15 GLU 7 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 1oq6A15 GLU 7 HG3 -0.05 0.00 -0.23 -0.04 2.34 2.02 1oq6A15 ILE 8 H -0.20 0.48 0.32 -0.55 8.25 8.30 1oq6A15 ILE 8 HA -0.08 0.16 0.66 -0.75 4.18 4.16 1oq6A15 ILE 8 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 1oq6A15 ILE 8 HG12 -0.11 -0.05 0.00 -0.04 1.49 1.29 1oq6A15 ILE 8 HG13 -0.14 0.07 -0.02 -0.04 1.21 1.08 1oq6A15 ILE 8 HG23 0.03 0.02 0.02 -0.04 0.93 0.95 1oq6A15 ILE 8 HD13 -0.78 -0.02 -0.18 -0.04 0.88 -0.14 1oq6A15 ALA 9 H -0.01 0.27 0.26 -0.55 8.40 8.37 1oq6A15 ALA 9 HA 0.01 0.29 0.99 -0.75 4.34 4.87 1oq6A15 ALA 9 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1oq6A15 MET 10 H 0.02 0.67 0.39 -0.55 8.47 9.00 1oq6A15 MET 10 HA 0.03 0.07 0.68 -0.75 4.52 4.54 1oq6A15 MET 10 HB2 0.05 -0.05 -0.08 -0.04 2.15 2.03 1oq6A15 MET 10 HB3 0.05 0.16 0.17 -0.04 2.03 2.37 1oq6A15 MET 10 HG2 0.05 0.12 -0.08 -0.04 2.63 2.68 1oq6A15 MET 10 HG3 0.06 -0.09 -0.50 -0.04 2.56 1.99 1oq6A15 MET 10 HE3 0.12 -0.01 -0.07 -0.04 2.10 2.10 1oq6A15 GLN 11 H 0.03 0.69 0.39 -0.55 8.47 9.03 1oq6A15 GLN 11 HA 0.02 0.20 0.83 -0.75 4.36 4.67 1oq6A15 GLN 11 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 1oq6A15 GLN 11 HB3 0.00 0.12 0.00 -0.04 2.02 2.11 1oq6A15 GLN 11 HG2 0.01 -0.12 -0.05 -0.04 2.40 2.20 1oq6A15 GLN 11 HG3 0.00 -0.01 0.01 -0.04 2.39 2.34 1oq6A15 GLN 11 HE21 0.00 -0.06 0.11 -0.04 6.97 6.98 1oq6A15 GLN 11 HE22 0.01 0.51 0.28 -0.04 7.69 8.45 1oq6A15 VAL 12 H 0.03 0.22 0.03 -0.55 8.24 7.98 1oq6A15 VAL 12 HA 0.10 0.14 0.79 -0.75 4.13 4.40 1oq6A15 VAL 12 HB 0.07 -0.02 -0.07 -0.04 2.12 2.06 1oq6A15 VAL 12 HG13 0.25 -0.00 -0.10 -0.04 0.97 1.07 1oq6A15 VAL 12 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.68 1oq6A15 SER 13 H 0.13 0.62 0.32 -0.55 8.46 8.99 1oq6A15 SER 13 HA -0.02 0.04 0.38 -0.75 4.49 4.14 1oq6A15 SER 13 HB2 -0.15 0.06 -0.20 -0.04 3.95 3.63 1oq6A15 SER 13 HB3 -0.13 -0.06 0.04 -0.04 3.93 3.74 1oq6A15 GLY 14 H -0.08 0.13 0.11 -0.55 8.43 8.04 1oq6A15 GLY 14 HA2 -0.12 0.04 0.35 -0.51 4.01 3.76 1oq6A15 GLY 14 HA3 -0.17 0.09 0.43 -0.51 4.01 3.85 1oq6A15 MET 15 H -0.10 0.17 0.05 -0.55 8.47 8.05 1oq6A15 MET 15 HA -0.22 0.17 0.79 -0.75 4.52 4.50 1oq6A15 MET 15 HB2 0.18 -0.09 -0.07 -0.04 2.15 2.12 1oq6A15 MET 15 HB3 0.12 0.10 -0.39 -0.04 2.03 1.82 1oq6A15 MET 15 HG2 0.08 0.00 -0.25 -0.04 2.63 2.42 1oq6A15 MET 15 HG3 0.01 -0.03 -0.14 -0.04 2.56 2.35 1oq6A15 MET 15 HE3 0.02 0.01 -0.12 -0.04 2.10 1.97 1oq6A15 THR 16 H 0.04 0.03 0.18 -0.55 8.28 7.98 1oq6A15 THR 16 HA 0.00 0.22 0.82 -0.75 4.39 4.67 1oq6A15 THR 16 HB 0.02 0.01 0.01 -0.04 4.32 4.32 1oq6A15 THR 16 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 1oq6A15 CYS 17 H 0.07 0.05 0.26 -0.55 8.50 8.33 1oq6A15 CYS 17 HA 0.03 0.29 0.84 -0.75 4.58 4.99 1oq6A15 CYS 17 HB2 0.02 0.06 0.06 -0.04 2.97 3.07 1oq6A15 CYS 17 HB3 0.03 0.14 -0.17 -0.04 2.97 2.93 1oq6A15 ALA 18 H 0.03 0.29 0.10 -0.55 8.40 8.27 1oq6A15 ALA 18 HA 0.04 0.06 0.38 -0.75 4.34 4.07 1oq6A15 ALA 18 HB3 0.02 0.05 0.13 -0.04 1.41 1.56 1oq6A15 ALA 19 H 0.04 0.31 -0.58 -0.55 8.40 7.63 1oq6A15 ALA 19 HA 0.01 0.24 0.82 -0.75 4.34 4.66 1oq6A15 ALA 19 HB3 0.02 0.03 -0.00 -0.04 1.41 1.42 1oq6A15 CYS 20 H 0.05 0.14 0.18 -0.55 8.50 8.32 1oq6A15 CYS 20 HA 0.02 0.14 0.59 -0.75 4.58 4.58 1oq6A15 CYS 20 HB2 0.21 -0.03 0.21 -0.04 2.97 3.31 1oq6A15 CYS 20 HB3 0.16 0.16 0.14 -0.04 2.97 3.40 1oq6A15 ALA 21 H 0.06 0.19 -0.03 -0.55 8.40 8.07 1oq6A15 ALA 21 HA -0.43 0.12 0.35 -0.75 4.34 3.63 1oq6A15 ALA 21 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1oq6A15 ALA 22 H -0.04 0.32 -0.76 -0.55 8.40 7.38 1oq6A15 ALA 22 HA -0.05 0.00 0.62 -0.75 4.34 4.16 1oq6A15 ALA 22 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1oq6A15 ARG 23 H -0.05 0.30 -0.02 -0.55 8.46 8.14 1oq6A15 ARG 23 HA -0.03 0.01 0.34 -0.75 4.34 3.91 1oq6A15 ARG 23 HB2 -0.04 0.14 0.23 -0.04 1.90 2.19 1oq6A15 ARG 23 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 1oq6A15 ARG 23 HG2 -0.01 0.03 0.11 -0.04 1.67 1.75 1oq6A15 ARG 23 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1oq6A15 ARG 23 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 1oq6A15 ARG 23 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1oq6A15 ILE 24 H -0.19 0.40 -0.26 -0.55 8.25 7.65 1oq6A15 ILE 24 HA -0.09 0.11 0.33 -0.75 4.18 3.77 1oq6A15 ILE 24 HB -0.17 0.02 -0.05 -0.04 1.89 1.65 1oq6A15 ILE 24 HG12 -0.33 0.11 0.02 -0.04 1.49 1.24 1oq6A15 ILE 24 HG13 -0.20 -0.02 -0.14 -0.04 1.21 0.81 1oq6A15 ILE 24 HG23 -0.42 0.05 -0.10 -0.04 0.93 0.43 1oq6A15 ILE 24 HD13 -0.86 -0.02 -0.07 -0.04 0.88 -0.11 1oq6A15 GLU 25 H -0.12 0.28 -0.20 -0.55 8.60 8.02 1oq6A15 GLU 25 HA -0.04 -0.02 0.28 -0.75 4.29 3.76 1oq6A15 GLU 25 HB2 -0.05 0.14 0.13 -0.04 2.09 2.26 1oq6A15 GLU 25 HB3 -0.02 0.01 -0.23 -0.04 1.99 1.70 1oq6A15 GLU 25 HG2 -0.02 -0.10 -0.23 -0.04 2.34 1.95 1oq6A15 GLU 25 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.17 1oq6A15 LYS 26 H -0.04 0.59 -0.28 -0.55 8.42 8.14 1oq6A15 LYS 26 HA -0.01 0.05 0.39 -0.75 4.32 3.99 1oq6A15 LYS 26 HB2 -0.02 0.04 0.06 -0.04 1.87 1.90 1oq6A15 LYS 26 HB3 -0.01 0.00 -0.00 -0.04 1.79 1.74 1oq6A15 LYS 26 HG2 -0.02 0.16 -0.05 -0.04 1.46 1.51 1oq6A15 LYS 26 HG3 -0.01 -0.04 -0.05 -0.04 1.46 1.31 1oq6A15 LYS 26 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1oq6A15 LYS 26 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.50 1oq6A15 LYS 26 HE2 -0.01 0.08 0.07 -0.04 2.99 3.09 1oq6A15 LYS 26 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 1oq6A15 GLY 27 H -0.03 0.68 -0.03 -0.55 8.43 8.50 1oq6A15 GLY 27 HA2 -0.01 0.02 0.43 -0.51 4.01 3.94 1oq6A15 GLY 27 HA3 -0.02 0.06 0.29 -0.51 4.01 3.82 1oq6A15 LEU 28 H -0.03 0.56 -0.32 -0.55 8.37 8.04 1oq6A15 LEU 28 HA -0.02 0.02 0.37 -0.75 4.35 3.97 1oq6A15 LEU 28 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 1oq6A15 LEU 28 HB3 -0.02 0.05 0.08 -0.04 1.64 1.71 1oq6A15 LEU 28 HG -0.02 -0.08 -0.10 -0.04 1.64 1.40 1oq6A15 LEU 28 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.58 1oq6A15 LEU 28 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 1oq6A15 LYS 29 H -0.01 0.62 -0.16 -0.55 8.42 8.31 1oq6A15 LYS 29 HA 0.00 -0.08 0.13 -0.75 4.32 3.61 1oq6A15 LYS 29 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1oq6A15 LYS 29 HB3 -0.00 0.13 -0.04 -0.04 1.79 1.83 1oq6A15 LYS 29 HG2 0.01 0.13 -0.32 -0.04 1.46 1.24 1oq6A15 LYS 29 HG3 0.01 -0.29 -0.27 -0.04 1.46 0.87 1oq6A15 LYS 29 HD2 0.01 -0.06 0.16 -0.04 1.69 1.75 1oq6A15 LYS 29 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1oq6A15 LYS 29 HE2 0.00 -0.11 0.04 -0.04 2.99 2.88 1oq6A15 LYS 29 HE3 -0.00 0.03 -0.12 -0.04 2.99 2.86 1oq6A15 ARG 30 H -0.01 0.23 -0.96 -0.55 8.46 7.16 1oq6A15 ARG 30 HA -0.01 0.06 0.67 -0.75 4.34 4.30 1oq6A15 ARG 30 HB2 -0.01 0.12 0.11 -0.04 1.90 2.08 1oq6A15 ARG 30 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 1oq6A15 ARG 30 HG2 -0.01 0.00 0.02 -0.04 1.67 1.65 1oq6A15 ARG 30 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.57 1oq6A15 ARG 30 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1oq6A15 ARG 30 HD3 -0.01 0.02 0.10 -0.04 3.22 3.29 1oq6A15 MET 31 H -0.02 0.56 -0.10 -0.55 8.47 8.37 1oq6A15 MET 31 HA -0.02 0.03 0.51 -0.75 4.52 4.29 1oq6A15 MET 31 HB2 -0.04 0.03 0.05 -0.04 2.15 2.14 1oq6A15 MET 31 HB3 -0.04 0.01 0.02 -0.04 2.03 1.98 1oq6A15 MET 31 HG2 -0.03 0.11 0.10 -0.04 2.63 2.78 1oq6A15 MET 31 HG3 -0.04 -0.13 -0.00 -0.04 2.56 2.34 1oq6A15 MET 31 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.02 1oq6A15 PRO 32 HA -0.01 0.09 0.57 -0.51 4.44 4.57 1oq6A15 PRO 32 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1oq6A15 PRO 32 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1oq6A15 PRO 32 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.01 1oq6A15 PRO 32 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1oq6A15 PRO 32 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1oq6A15 PRO 32 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 1oq6A15 GLY 33 H -0.00 0.17 0.12 -0.55 8.43 8.17 1oq6A15 GLY 33 HA2 0.01 -0.01 0.38 -0.51 4.01 3.89 1oq6A15 GLY 33 HA3 -0.03 0.07 0.35 -0.51 4.01 3.90 1oq6A15 VAL 34 H -0.01 0.52 -0.50 -0.55 8.24 7.70 1oq6A15 VAL 34 HA 0.09 -0.09 0.96 -0.75 4.13 4.32 1oq6A15 VAL 34 HB -0.00 0.23 -0.06 -0.04 2.12 2.25 1oq6A15 VAL 34 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.64 1oq6A15 VAL 34 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.57 1oq6A15 THR 35 H 0.07 0.24 0.33 -0.55 8.28 8.38 1oq6A15 THR 35 HA 0.02 0.18 0.71 -0.75 4.39 4.54 1oq6A15 THR 35 HB 0.03 0.04 0.15 -0.04 4.32 4.50 1oq6A15 THR 35 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1oq6A15 ASP 36 H 0.04 0.62 0.39 -0.55 8.40 8.91 1oq6A15 ASP 36 HA 0.01 0.23 0.77 -0.75 4.63 4.89 1oq6A15 ASP 36 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1oq6A15 ASP 36 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 1oq6A15 ALA 37 H 0.01 0.30 0.18 -0.55 8.40 8.35 1oq6A15 ALA 37 HA 0.02 0.01 0.66 -0.75 4.34 4.28 1oq6A15 ALA 37 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1oq6A15 ASN 38 H 0.01 0.77 0.32 -0.55 8.53 9.08 1oq6A15 ASN 38 HA -0.01 0.09 0.82 -0.75 4.76 4.91 1oq6A15 ASN 38 HB2 -0.00 -0.04 -0.11 -0.04 2.88 2.69 1oq6A15 ASN 38 HB3 -0.00 0.07 -0.03 -0.04 2.79 2.79 1oq6A15 ASN 38 HD21 0.01 0.29 0.03 -0.04 7.03 7.31 1oq6A15 ASN 38 HD22 0.00 -0.02 -0.28 -0.04 7.74 7.40 1oq6A15 VAL 39 H -0.01 0.21 0.14 -0.55 8.24 8.03 1oq6A15 VAL 39 HA -0.01 0.05 0.81 -0.75 4.13 4.23 1oq6A15 VAL 39 HB -0.04 0.10 0.04 -0.04 2.12 2.18 1oq6A15 VAL 39 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1oq6A15 VAL 39 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1oq6A15 ASN 40 H 0.00 0.27 0.20 -0.55 8.53 8.46 1oq6A15 ASN 40 HA 0.00 0.10 0.63 -0.75 4.76 4.74 1oq6A15 ASN 40 HB2 0.00 0.04 -0.03 -0.04 2.88 2.85 1oq6A15 ASN 40 HB3 0.00 0.03 0.01 -0.04 2.79 2.79 1oq6A15 ASN 40 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1oq6A15 ASN 40 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1oq6A15 LEU 41 H 0.01 0.56 -0.40 -0.55 8.37 7.99 1oq6A15 LEU 41 HA 0.02 0.00 0.38 -0.75 4.35 3.99 1oq6A15 LEU 41 HB2 0.02 0.07 0.04 -0.04 1.64 1.72 1oq6A15 LEU 41 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1oq6A15 LEU 41 HG 0.05 -0.06 -0.10 -0.04 1.64 1.49 1oq6A15 LEU 41 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1oq6A15 LEU 41 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 1oq6A15 ALA 42 H 0.01 0.10 -0.27 -0.55 8.40 7.69 1oq6A15 ALA 42 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1oq6A15 ALA 42 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1oq6A15 THR 43 H 0.01 0.37 -0.43 -0.55 8.28 7.68 1oq6A15 THR 43 HA 0.01 0.20 0.73 -0.75 4.39 4.57 1oq6A15 THR 43 HB 0.00 -0.02 -0.08 -0.04 4.32 4.19 1oq6A15 THR 43 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 1oq6A15 GLU 44 H 0.01 0.55 -0.21 -0.55 8.60 8.40 1oq6A15 GLU 44 HA 0.02 -0.06 0.34 -0.75 4.29 3.84 1oq6A15 GLU 44 HB2 0.01 0.12 -0.05 -0.04 2.09 2.13 1oq6A15 GLU 44 HB3 0.01 -0.05 0.22 -0.04 1.99 2.12 1oq6A15 GLU 44 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 1oq6A15 GLU 44 HG3 0.01 0.02 -0.07 -0.04 2.34 2.25 1oq6A15 THR 45 H 0.01 0.39 -0.20 -0.55 8.28 7.93 1oq6A15 THR 45 HA 0.02 0.18 0.78 -0.75 4.39 4.62 1oq6A15 THR 45 HB 0.01 -0.04 -0.10 -0.04 4.32 4.14 1oq6A15 THR 45 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1oq6A15 VAL 46 H 0.02 0.78 0.33 -0.55 8.24 8.83 1oq6A15 VAL 46 HA 0.01 -0.10 0.90 -0.75 4.13 4.19 1oq6A15 VAL 46 HB 0.01 -0.02 -0.11 -0.04 2.12 1.96 1oq6A15 VAL 46 HG13 0.03 0.00 -0.26 -0.04 0.97 0.70 1oq6A15 VAL 46 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 1oq6A15 ASN 47 H 0.01 0.72 0.39 -0.55 8.53 9.10 1oq6A15 ASN 47 HA 0.01 0.35 0.96 -0.75 4.76 5.32 1oq6A15 ASN 47 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 1oq6A15 ASN 47 HB3 -0.00 -0.01 -0.06 -0.04 2.79 2.68 1oq6A15 ASN 47 HD21 -0.01 0.51 -0.00 -0.04 7.03 7.49 1oq6A15 ASN 47 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.54 1oq6A15 VAL 48 H 0.01 0.54 0.18 -0.55 8.24 8.42 1oq6A15 VAL 48 HA 0.05 0.09 0.99 -0.75 4.13 4.51 1oq6A15 VAL 48 HB 0.08 -0.00 -0.20 -0.04 2.12 1.96 1oq6A15 VAL 48 HG13 0.20 -0.02 -0.05 -0.04 0.97 1.06 1oq6A15 VAL 48 HG23 0.17 0.02 -0.11 -0.04 0.95 1.00 1oq6A15 ILE 49 H 0.05 0.71 0.22 -0.55 8.25 8.68 1oq6A15 ILE 49 HA -0.05 0.22 0.92 -0.75 4.18 4.52 1oq6A15 ILE 49 HB 0.02 -0.09 0.24 -0.04 1.89 2.02 1oq6A15 ILE 49 HG12 0.01 -0.03 -0.27 -0.04 1.49 1.16 1oq6A15 ILE 49 HG13 -0.00 0.02 -0.11 -0.04 1.21 1.08 1oq6A15 ILE 49 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1oq6A15 ILE 49 HD13 -0.02 -0.00 -0.25 -0.04 0.88 0.57 1oq6A15 TYR 50 H -0.12 0.70 0.43 -0.55 8.29 8.75 1oq6A15 TYR 50 HA -0.00 -0.01 1.07 -0.75 4.56 4.87 1oq6A15 TYR 50 HB2 -0.00 0.22 0.16 -0.04 3.06 3.40 1oq6A15 TYR 50 HB3 -0.00 -0.02 -0.13 -0.04 2.98 2.78 1oq6A15 TYR 50 HD2 -0.00 0.03 -0.45 -0.04 7.15 6.69 1oq6A15 TYR 50 HE2 0.00 0.06 -0.21 -0.04 6.85 6.66 1oq6A15 ASP 51 H 0.19 0.74 0.39 -0.55 8.40 9.18 1oq6A15 ASP 51 HA 0.09 0.33 1.00 -0.75 4.63 5.29 1oq6A15 ASP 51 HB2 0.07 -0.07 0.33 -0.04 2.71 3.00 1oq6A15 ASP 51 HB3 0.05 0.04 0.18 -0.04 2.70 2.93 1oq6A15 PRO 52 HA 0.29 0.15 0.06 -0.51 4.44 4.43 1oq6A15 PRO 52 HB2 0.08 0.06 0.08 -0.04 2.28 2.46 1oq6A15 PRO 52 HB3 0.13 -0.07 -0.03 -0.04 2.02 2.01 1oq6A15 PRO 52 HG2 0.03 0.06 -0.15 -0.04 2.03 1.93 1oq6A15 PRO 52 HG3 -0.02 0.02 -0.13 -0.04 2.03 1.86 1oq6A15 PRO 52 HD2 0.04 0.25 -0.12 -0.04 3.68 3.80 1oq6A15 PRO 52 HD3 -0.00 0.18 0.07 -0.04 3.65 3.85 1oq6A15 ALA 53 H 0.07 0.02 -0.78 -0.55 8.40 7.16 1oq6A15 ALA 53 HA 0.03 0.14 0.74 -0.75 4.34 4.49 1oq6A15 ALA 53 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1oq6A15 GLU 54 H 0.05 0.37 0.13 -0.55 8.60 8.60 1oq6A15 GLU 54 HA -0.00 0.18 0.82 -0.75 4.29 4.53 1oq6A15 GLU 54 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 1oq6A15 GLU 54 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 1oq6A15 GLU 54 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 1oq6A15 GLU 54 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 1oq6A15 THR 55 H -0.01 0.42 0.26 -0.55 8.28 8.40 1oq6A15 THR 55 HA -0.14 0.18 0.74 -0.75 4.39 4.41 1oq6A15 THR 55 HB -0.71 -0.30 0.03 -0.04 4.32 3.29 1oq6A15 THR 55 HG23 -0.18 0.02 -0.09 -0.04 1.22 0.94 1oq6A15 GLY 56 H -0.41 -0.07 -0.10 -0.55 8.43 7.30 1oq6A15 GLY 56 HA2 0.21 0.06 0.40 -0.51 4.01 4.16 1oq6A15 GLY 56 HA3 0.05 0.32 0.25 -0.51 4.01 4.12 1oq6A15 THR 57 H 0.06 0.16 0.11 -0.55 8.28 8.06 1oq6A15 THR 57 HA -0.04 0.01 0.22 -0.75 4.39 3.83 1oq6A15 THR 57 HB 0.04 0.00 0.04 -0.04 4.32 4.36 1oq6A15 THR 57 HG23 0.12 0.03 0.03 -0.04 1.22 1.36 1oq6A15 ALA 58 H -0.03 0.83 0.55 -0.55 8.40 9.20 1oq6A15 ALA 58 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1oq6A15 ALA 58 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1oq6A15 ALA 59 H -0.12 0.06 -0.32 -0.55 8.40 7.47 1oq6A15 ALA 59 HA -0.05 0.10 -0.01 -0.75 4.34 3.62 1oq6A15 ALA 59 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.31 1oq6A15 ILE 60 H -0.12 -0.05 -0.37 -0.55 8.25 7.16 1oq6A15 ILE 60 HA -0.05 0.08 0.41 -0.75 4.18 3.88 1oq6A15 ILE 60 HB -0.07 -0.02 0.05 -0.04 1.89 1.81 1oq6A15 ILE 60 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1oq6A15 ILE 60 HG13 -0.04 0.06 -0.06 -0.04 1.21 1.13 1oq6A15 ILE 60 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 1oq6A15 ILE 60 HD13 -0.31 -0.03 -0.12 -0.04 0.88 0.38 1oq6A15 GLN 61 H -0.03 0.66 -0.09 -0.55 8.47 8.47 1oq6A15 GLN 61 HA 0.00 -0.02 0.31 -0.75 4.36 3.90 1oq6A15 GLN 61 HB2 -0.01 0.09 0.06 -0.04 2.15 2.25 1oq6A15 GLN 61 HB3 -0.02 0.04 -0.00 -0.04 2.02 1.99 1oq6A15 GLN 61 HG2 -0.01 0.03 0.00 -0.04 2.40 2.37 1oq6A15 GLN 61 HG3 0.02 -0.05 0.01 -0.04 2.39 2.33 1oq6A15 GLN 61 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1oq6A15 GLN 61 HE22 0.04 -0.03 -0.08 -0.04 7.69 7.58 1oq6A15 GLU 62 H -0.03 0.62 -0.04 -0.55 8.60 8.61 1oq6A15 GLU 62 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 1oq6A15 GLU 62 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1oq6A15 GLU 62 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.89 1oq6A15 GLU 62 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1oq6A15 GLU 62 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 1oq6A15 LYS 63 H -0.03 0.71 -0.11 -0.55 8.42 8.44 1oq6A15 LYS 63 HA -0.01 0.01 0.47 -0.75 4.32 4.04 1oq6A15 LYS 63 HB2 -0.03 0.16 0.14 -0.04 1.87 2.11 1oq6A15 LYS 63 HB3 -0.02 -0.04 -0.09 -0.04 1.79 1.60 1oq6A15 LYS 63 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1oq6A15 LYS 63 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 1oq6A15 LYS 63 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 1oq6A15 LYS 63 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1oq6A15 LYS 63 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 1oq6A15 LYS 63 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1oq6A15 ILE 64 H -0.00 0.65 -0.14 -0.55 8.25 8.20 1oq6A15 ILE 64 HA 0.03 -0.06 0.24 -0.75 4.18 3.64 1oq6A15 ILE 64 HB 0.02 0.16 0.21 -0.04 1.89 2.24 1oq6A15 ILE 64 HG12 0.01 0.06 -0.06 -0.04 1.49 1.45 1oq6A15 ILE 64 HG13 0.04 -0.11 -0.19 -0.04 1.21 0.91 1oq6A15 ILE 64 HG23 0.08 -0.06 -0.26 -0.04 0.93 0.65 1oq6A15 ILE 64 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 1oq6A15 GLU 65 H -0.01 0.55 -0.13 -0.55 8.60 8.47 1oq6A15 GLU 65 HA -0.00 0.14 0.50 -0.75 4.29 4.17 1oq6A15 GLU 65 HB2 -0.03 0.19 0.21 -0.04 2.09 2.42 1oq6A15 GLU 65 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1oq6A15 GLU 65 HG2 -0.09 -0.03 0.10 -0.04 2.34 2.27 1oq6A15 GLU 65 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 1oq6A15 LYS 66 H -0.00 0.52 0.00 -0.55 8.42 8.39 1oq6A15 LYS 66 HA 0.00 -0.00 0.34 -0.75 4.32 3.91 1oq6A15 LYS 66 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 1oq6A15 LYS 66 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.72 1oq6A15 LYS 66 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 1oq6A15 LYS 66 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 1oq6A15 LYS 66 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 1oq6A15 LYS 66 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1oq6A15 LYS 66 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1oq6A15 LYS 66 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1oq6A15 LEU 67 H 0.03 0.66 -0.30 -0.55 8.37 8.21 1oq6A15 LEU 67 HA 0.03 0.00 0.54 -0.75 4.35 4.17 1oq6A15 LEU 67 HB2 0.03 0.14 0.05 -0.04 1.64 1.82 1oq6A15 LEU 67 HB3 0.02 -0.14 -0.01 -0.04 1.64 1.47 1oq6A15 LEU 67 HG 0.00 0.01 -0.05 -0.04 1.64 1.55 1oq6A15 LEU 67 HD13 -0.03 -0.06 -0.18 -0.04 0.93 0.62 1oq6A15 LEU 67 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1oq6A15 GLY 68 H 0.06 0.48 -0.31 -0.55 8.43 8.12 1oq6A15 GLY 68 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1oq6A15 GLY 68 HA3 0.07 0.00 0.61 -0.51 4.01 4.18 1oq6A15 TYR 69 H 0.16 0.57 0.25 -0.55 8.29 8.72 1oq6A15 TYR 69 HA 0.04 0.21 0.77 -0.75 4.56 4.83 1oq6A15 TYR 69 HB2 0.02 0.03 -0.15 -0.04 3.06 2.92 1oq6A15 TYR 69 HB3 0.04 -0.12 -0.13 -0.04 2.98 2.72 1oq6A15 TYR 69 HD2 0.03 0.06 -0.18 -0.04 7.15 7.02 1oq6A15 TYR 69 HE2 0.01 -0.12 -0.09 -0.04 6.85 6.61 1oq6A15 HIS 70 H 0.20 0.45 0.14 -0.55 8.41 8.65 1oq6A15 HIS 70 HA 0.06 0.10 0.63 -0.75 4.63 4.67 1oq6A15 HIS 70 HB2 -0.00 0.06 -0.23 -0.04 3.26 3.06 1oq6A15 HIS 70 HB3 -0.00 -0.09 -0.14 -0.04 3.20 2.92 1oq6A15 HIS 70 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1oq6A15 HIS 70 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1oq6A15 VAL 71 H 0.28 0.20 0.08 -0.55 8.24 8.25 1oq6A15 VAL 71 HA 0.13 0.19 0.93 -0.75 4.13 4.63 1oq6A15 VAL 71 HB 0.11 -0.03 -0.07 -0.04 2.12 2.09 1oq6A15 VAL 71 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1oq6A15 VAL 71 HG23 0.07 0.00 -0.08 -0.04 0.95 0.90 1oq6A15 VAL 72 H 0.05 0.85 0.26 -0.55 8.24 8.86 1oq6A15 VAL 72 HA 0.06 0.15 0.72 -0.75 4.13 4.30 1oq6A15 VAL 72 HB -0.02 -0.00 -0.03 -0.04 2.12 2.02 1oq6A15 VAL 72 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1oq6A15 VAL 72 HG23 -0.18 0.02 -0.27 -0.04 0.95 0.49 1oq6A15 ILE 73 H 0.04 0.25 0.02 -0.55 8.25 8.01 1oq6A15 ILE 73 HA 0.03 0.14 0.86 -0.75 4.18 4.46 1oq6A15 ILE 73 HB 0.04 0.04 0.13 -0.04 1.89 2.06 1oq6A15 ILE 73 HG12 0.05 0.03 -0.08 -0.04 1.49 1.45 1oq6A15 ILE 73 HG13 0.05 0.05 -0.25 -0.04 1.21 1.03 1oq6A15 ILE 73 HG23 0.03 0.02 -0.12 -0.04 0.93 0.81 1oq6A15 ILE 73 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.66 1oq6A15 GLU 74 H 0.02 0.23 -0.08 -0.55 8.60 8.22 1oq6A15 GLU 74 HA 0.01 0.14 0.58 -0.75 4.29 4.27 1oq6A15 GLU 74 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1oq6A15 GLU 74 HB3 0.00 0.06 0.11 -0.04 1.99 2.13 1oq6A15 GLU 74 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.13 1oq6A15 GLU 74 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.35 1oq6A15 GLY 75 H 0.02 0.02 -0.66 -0.55 8.43 7.26 1oq6A15 GLY 75 HA2 0.01 0.15 0.63 -0.51 4.01 4.29 1oq6A15 GLY 75 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1oq6A15 ARG 76 H 0.01 0.22 -0.22 -0.55 8.46 7.93 1oq6A15 ARG 76 HA 0.02 0.10 0.42 -0.75 4.34 4.13 1oq6A15 ARG 76 HB2 0.02 0.12 0.08 -0.04 1.90 2.08 1oq6A15 ARG 76 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 1oq6A15 ARG 76 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1oq6A15 ARG 76 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1oq6A15 ARG 76 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1oq6A15 ARG 76 HD3 0.01 0.01 0.02 -0.04 3.22 3.22