============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 15 0.900 2.189 3.612 -15.214 -99.200 -91.000 TYR 47 0.840 -2.441 1.416 6.195 -99.200 -91.000 HIS 50 0.900 -9.163 0.435 15.577 -99.200 -91.000 PHE 66 1.000 5.185 -8.098 -9.749 -99.200 -91.000 PHE 69 1.000 11.137 -3.889 3.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6oA8 GLY 1 HA2 -0.06 -0.05 0.13 -0.51 4.01 3.52 1s6oA8 GLY 1 HA3 -0.04 0.01 0.16 -0.51 4.01 3.64 1s6oA8 GLU 2 H -0.02 0.05 0.03 -0.55 8.60 8.11 1s6oA8 GLU 2 HA -0.03 0.01 0.14 -0.75 4.29 3.66 1s6oA8 GLU 2 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.93 1s6oA8 GLU 2 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1s6oA8 GLU 2 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1s6oA8 GLU 2 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1s6oA8 VAL 3 H -0.12 0.64 0.38 -0.55 8.24 8.60 1s6oA8 VAL 3 HA -0.07 0.11 0.92 -0.75 4.13 4.34 1s6oA8 VAL 3 HB -0.09 0.05 0.01 -0.04 2.12 2.05 1s6oA8 VAL 3 HG13 -0.22 0.03 -0.24 -0.04 0.97 0.50 1s6oA8 VAL 3 HG23 -0.07 0.07 0.20 -0.04 0.95 1.12 1s6oA8 VAL 4 H -0.07 0.15 0.22 -0.55 8.24 7.99 1s6oA8 VAL 4 HA -0.05 0.21 0.76 -0.75 4.13 4.30 1s6oA8 VAL 4 HB -0.03 -0.00 0.16 -0.04 2.12 2.20 1s6oA8 VAL 4 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1s6oA8 VAL 4 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 1s6oA8 LEU 5 H -0.02 0.74 0.48 -0.55 8.37 9.03 1s6oA8 LEU 5 HA -0.03 0.21 0.88 -0.75 4.35 4.65 1s6oA8 LEU 5 HB2 -0.22 0.04 -0.10 -0.04 1.64 1.32 1s6oA8 LEU 5 HB3 0.09 -0.01 0.04 -0.04 1.64 1.72 1s6oA8 LEU 5 HG 0.30 -0.01 -0.15 -0.04 1.64 1.73 1s6oA8 LEU 5 HD13 0.17 -0.04 -0.43 -0.04 0.93 0.58 1s6oA8 LEU 5 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.81 1s6oA8 LYS 6 H 0.03 0.26 0.26 -0.55 8.42 8.41 1s6oA8 LYS 6 HA 0.04 0.30 1.16 -0.75 4.32 5.08 1s6oA8 LYS 6 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 1s6oA8 LYS 6 HB3 0.03 -0.03 0.20 -0.04 1.79 1.94 1s6oA8 LYS 6 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.38 1s6oA8 LYS 6 HG3 0.03 0.17 0.12 -0.04 1.46 1.74 1s6oA8 LYS 6 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.57 1s6oA8 LYS 6 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 1s6oA8 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1s6oA8 LYS 6 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1s6oA8 MET 7 H 0.05 0.76 0.41 -0.55 8.47 9.14 1s6oA8 MET 7 HA 0.09 0.09 1.01 -0.75 4.52 4.96 1s6oA8 MET 7 HB2 0.07 0.18 0.12 -0.04 2.15 2.48 1s6oA8 MET 7 HB3 0.08 -0.08 -0.06 -0.04 2.03 1.93 1s6oA8 MET 7 HG2 0.05 -0.01 -0.11 -0.04 2.63 2.52 1s6oA8 MET 7 HG3 0.04 -0.04 -0.34 -0.04 2.56 2.18 1s6oA8 MET 7 HE3 0.04 0.03 -0.09 -0.04 2.10 2.03 1s6oA8 LYS 8 H 0.13 0.71 0.36 -0.55 8.42 9.06 1s6oA8 LYS 8 HA 0.04 0.17 0.91 -0.75 4.32 4.69 1s6oA8 LYS 8 HB2 0.12 -0.01 0.10 -0.04 1.87 2.04 1s6oA8 LYS 8 HB3 0.09 -0.03 -0.02 -0.04 1.79 1.79 1s6oA8 LYS 8 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1s6oA8 LYS 8 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1s6oA8 LYS 8 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1s6oA8 LYS 8 HD3 0.01 0.11 -0.05 -0.04 1.68 1.71 1s6oA8 LYS 8 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 1s6oA8 LYS 8 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1s6oA8 VAL 9 H 0.03 0.82 0.24 -0.55 8.24 8.77 1s6oA8 VAL 9 HA 0.04 0.11 0.80 -0.75 4.13 4.33 1s6oA8 VAL 9 HB -0.02 0.02 -0.02 -0.04 2.12 2.06 1s6oA8 VAL 9 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1s6oA8 VAL 9 HG23 0.01 -0.02 -0.38 -0.04 0.95 0.51 1s6oA8 GLU 10 H 0.07 0.13 -0.11 -0.55 8.60 8.15 1s6oA8 GLU 10 HA 0.03 0.07 0.41 -0.75 4.29 4.05 1s6oA8 GLU 10 HB2 0.08 0.28 0.07 -0.04 2.09 2.49 1s6oA8 GLU 10 HB3 0.05 -0.08 0.12 -0.04 1.99 2.04 1s6oA8 GLU 10 HG2 0.05 -0.10 -0.07 -0.04 2.34 2.18 1s6oA8 GLU 10 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 1s6oA8 GLY 11 H 0.06 0.11 0.10 -0.55 8.43 8.16 1s6oA8 GLY 11 HA2 0.13 -0.01 0.37 -0.51 4.01 4.00 1s6oA8 GLY 11 HA3 0.29 0.11 0.32 -0.51 4.01 4.23 1s6oA8 MET 12 H -0.01 0.62 -0.49 -0.55 8.47 8.04 1s6oA8 MET 12 HA -0.60 -0.02 0.50 -0.75 4.52 3.65 1s6oA8 MET 12 HB2 -0.21 0.15 0.10 -0.04 2.15 2.15 1s6oA8 MET 12 HB3 -0.37 -0.17 0.04 -0.04 2.03 1.49 1s6oA8 MET 12 HG2 -1.53 -0.01 0.04 -0.04 2.63 1.10 1s6oA8 MET 12 HG3 -0.34 0.23 0.01 -0.04 2.56 2.43 1s6oA8 MET 12 HE3 -0.03 0.04 -0.02 -0.04 2.10 2.04 1s6oA8 THR 13 H -0.09 0.19 0.34 -0.55 8.28 8.16 1s6oA8 THR 13 HA -0.07 0.12 0.84 -0.75 4.39 4.53 1s6oA8 THR 13 HB 0.00 0.09 -0.03 -0.04 4.32 4.34 1s6oA8 THR 13 HG23 0.04 0.02 0.06 -0.04 1.22 1.29 1s6oA8 CYS 14 H -0.06 0.13 0.09 -0.55 8.50 8.11 1s6oA8 CYS 14 HA -0.05 0.03 0.33 -0.75 4.58 4.15 1s6oA8 CYS 14 HB2 -0.01 0.16 -0.14 -0.04 2.97 2.94 1s6oA8 CYS 14 HB3 0.01 0.01 -0.00 -0.04 2.97 2.94 1s6oA8 HIS 15 H 0.06 0.19 0.05 -0.55 8.41 8.17 1s6oA8 HIS 15 HA -0.04 0.02 0.58 -0.75 4.63 4.43 1s6oA8 HIS 15 HB2 -0.01 0.02 0.18 -0.04 3.26 3.41 1s6oA8 HIS 15 HB3 -0.02 0.07 0.17 -0.04 3.20 3.39 1s6oA8 HIS 15 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1s6oA8 HIS 15 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.71 1s6oA8 SER 16 H -0.06 0.54 -0.18 -0.55 8.46 8.21 1s6oA8 SER 16 HA 0.02 0.16 0.74 -0.75 4.49 4.66 1s6oA8 SER 16 HB2 -0.05 0.12 0.10 -0.04 3.95 4.08 1s6oA8 SER 16 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 1s6oA8 CYS 17 H -0.13 0.16 0.08 -0.55 8.50 8.06 1s6oA8 CYS 17 HA -0.07 0.20 0.61 -0.75 4.58 4.57 1s6oA8 CYS 17 HB2 -0.36 0.04 0.19 -0.04 2.97 2.79 1s6oA8 CYS 17 HB3 -0.28 0.02 0.13 -0.04 2.97 2.79 1s6oA8 THR 18 H -0.17 0.21 0.07 -0.55 8.28 7.85 1s6oA8 THR 18 HA -0.07 0.08 0.32 -0.75 4.39 3.97 1s6oA8 THR 18 HB -0.04 0.09 -0.01 -0.04 4.32 4.32 1s6oA8 THR 18 HG23 -0.16 0.02 -0.05 -0.04 1.22 1.00 1s6oA8 SER 19 H 0.04 0.14 0.08 -0.55 8.46 8.18 1s6oA8 SER 19 HA 0.02 -0.04 0.38 -0.75 4.49 4.10 1s6oA8 SER 19 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 1s6oA8 SER 19 HB3 0.05 0.11 0.09 -0.04 3.93 4.14 1s6oA8 THR 20 H 0.00 0.66 -0.17 -0.55 8.28 8.22 1s6oA8 THR 20 HA 0.01 0.04 0.44 -0.75 4.39 4.12 1s6oA8 THR 20 HB -0.01 -0.07 -0.02 -0.04 4.32 4.18 1s6oA8 THR 20 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1s6oA8 ILE 21 H -0.01 0.22 -0.37 -0.55 8.25 7.54 1s6oA8 ILE 21 HA 0.00 0.05 0.43 -0.75 4.18 3.91 1s6oA8 ILE 21 HB -0.03 0.03 0.07 -0.04 1.89 1.92 1s6oA8 ILE 21 HG12 0.01 0.04 -0.00 -0.04 1.49 1.49 1s6oA8 ILE 21 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 1s6oA8 ILE 21 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1s6oA8 ILE 21 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1s6oA8 GLU 22 H -0.00 0.54 -0.21 -0.55 8.60 8.38 1s6oA8 GLU 22 HA 0.01 -0.03 0.21 -0.75 4.29 3.72 1s6oA8 GLU 22 HB2 0.01 0.07 0.15 -0.04 2.09 2.29 1s6oA8 GLU 22 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1s6oA8 GLU 22 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.12 1s6oA8 GLU 22 HG3 0.01 0.06 -0.42 -0.04 2.34 1.95 1s6oA8 GLY 23 H 0.01 0.55 0.02 -0.55 8.43 8.46 1s6oA8 GLY 23 HA2 0.01 -0.00 0.36 -0.51 4.01 3.86 1s6oA8 GLY 23 HA3 0.01 0.07 0.31 -0.51 4.01 3.88 1s6oA8 LYS 24 H 0.00 0.63 -0.16 -0.55 8.42 8.34 1s6oA8 LYS 24 HA 0.00 0.00 0.38 -0.75 4.32 3.95 1s6oA8 LYS 24 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1s6oA8 LYS 24 HB3 0.00 0.04 0.14 -0.04 1.79 1.93 1s6oA8 LYS 24 HG2 -0.00 -0.02 -0.28 -0.04 1.46 1.12 1s6oA8 LYS 24 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1s6oA8 LYS 24 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1s6oA8 LYS 24 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1s6oA8 LYS 24 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 1s6oA8 LYS 24 HE3 -0.00 -0.02 -0.13 -0.04 2.99 2.80 1s6oA8 ILE 25 H -0.00 0.79 -0.06 -0.55 8.25 8.43 1s6oA8 ILE 25 HA -0.01 -0.05 0.38 -0.75 4.18 3.74 1s6oA8 ILE 25 HB -0.00 0.17 0.10 -0.04 1.89 2.11 1s6oA8 ILE 25 HG12 -0.01 0.09 0.05 -0.04 1.49 1.58 1s6oA8 ILE 25 HG13 -0.01 -0.11 -0.09 -0.04 1.21 0.96 1s6oA8 ILE 25 HG23 -0.02 -0.04 -0.13 -0.04 0.93 0.69 1s6oA8 ILE 25 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.74 1s6oA8 GLY 26 H 0.00 0.59 -0.31 -0.55 8.43 8.16 1s6oA8 GLY 26 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1s6oA8 GLY 26 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 1s6oA8 LYS 27 H -0.00 0.55 -0.45 -0.55 8.42 7.97 1s6oA8 LYS 27 HA 0.00 0.06 0.66 -0.75 4.32 4.29 1s6oA8 LYS 27 HB2 -0.00 0.25 0.14 -0.04 1.87 2.22 1s6oA8 LYS 27 HB3 -0.00 -0.11 0.04 -0.04 1.79 1.68 1s6oA8 LYS 27 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 1s6oA8 LYS 27 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1s6oA8 LYS 27 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1s6oA8 LYS 27 HD3 0.00 0.04 0.06 -0.04 1.68 1.73 1s6oA8 LYS 27 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 1s6oA8 LYS 27 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1s6oA8 LEU 28 H -0.01 0.53 -0.11 -0.55 8.37 8.23 1s6oA8 LEU 28 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 1s6oA8 LEU 28 HB2 -0.04 0.09 0.09 -0.04 1.64 1.74 1s6oA8 LEU 28 HB3 -0.04 -0.05 -0.10 -0.04 1.64 1.41 1s6oA8 LEU 28 HG -0.04 -0.03 0.08 -0.04 1.64 1.61 1s6oA8 LEU 28 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1s6oA8 LEU 28 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1s6oA8 GLN 29 H -0.01 0.10 0.18 -0.55 8.47 8.19 1s6oA8 GLN 29 HA 0.01 0.07 0.46 -0.75 4.36 4.14 1s6oA8 GLN 29 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1s6oA8 GLN 29 HB3 -0.00 0.05 0.18 -0.04 2.02 2.21 1s6oA8 GLN 29 HG2 -0.02 -0.11 0.18 -0.04 2.40 2.41 1s6oA8 GLN 29 HG3 -0.00 0.19 0.12 -0.04 2.39 2.66 1s6oA8 GLN 29 HE21 -0.01 -0.05 0.08 -0.04 6.97 6.95 1s6oA8 GLN 29 HE22 -0.01 0.01 0.05 -0.04 7.69 7.69 1s6oA8 GLY 30 H 0.02 0.30 0.24 -0.55 8.43 8.44 1s6oA8 GLY 30 HA2 0.06 -0.04 0.36 -0.51 4.01 3.87 1s6oA8 GLY 30 HA3 0.04 0.02 0.68 -0.51 4.01 4.24 1s6oA8 VAL 31 H 0.01 0.54 -0.12 -0.55 8.24 8.12 1s6oA8 VAL 31 HA 0.10 0.04 0.73 -0.75 4.13 4.25 1s6oA8 VAL 31 HB -0.01 0.26 0.07 -0.04 2.12 2.40 1s6oA8 VAL 31 HG13 0.02 0.00 -0.34 -0.04 0.97 0.61 1s6oA8 VAL 31 HG23 -0.07 -0.05 -0.13 -0.04 0.95 0.66 1s6oA8 GLN 32 H 0.09 0.66 0.47 -0.55 8.47 9.14 1s6oA8 GLN 32 HA 0.03 0.16 0.82 -0.75 4.36 4.62 1s6oA8 GLN 32 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 1s6oA8 GLN 32 HB3 0.03 -0.04 -0.02 -0.04 2.02 1.95 1s6oA8 GLN 32 HG2 0.03 0.04 -0.08 -0.04 2.40 2.35 1s6oA8 GLN 32 HG3 0.02 -0.07 -0.03 -0.04 2.39 2.27 1s6oA8 GLN 32 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1s6oA8 GLN 32 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1s6oA8 ARG 33 H 0.06 0.25 0.33 -0.55 8.46 8.55 1s6oA8 ARG 33 HA 0.03 0.19 0.59 -0.75 4.34 4.39 1s6oA8 ARG 33 HB2 0.02 -0.02 -0.34 -0.04 1.90 1.52 1s6oA8 ARG 33 HB3 0.03 -0.03 -0.11 -0.04 1.80 1.64 1s6oA8 ARG 33 HG2 0.02 -0.02 0.07 -0.04 1.67 1.70 1s6oA8 ARG 33 HG3 0.02 0.14 0.16 -0.04 1.67 1.95 1s6oA8 ARG 33 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1s6oA8 ARG 33 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1s6oA8 ILE 34 H 0.02 0.32 0.16 -0.55 8.25 8.20 1s6oA8 ILE 34 HA 0.04 0.15 0.84 -0.75 4.18 4.45 1s6oA8 ILE 34 HB 0.03 0.07 -0.20 -0.04 1.89 1.75 1s6oA8 ILE 34 HG12 0.02 -0.12 -0.23 -0.04 1.49 1.12 1s6oA8 ILE 34 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.06 1s6oA8 ILE 34 HG23 0.01 0.04 -0.06 -0.04 0.93 0.89 1s6oA8 ILE 34 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1s6oA8 LYS 35 H 0.03 0.67 0.22 -0.55 8.42 8.78 1s6oA8 LYS 35 HA 0.02 0.09 0.53 -0.75 4.32 4.21 1s6oA8 LYS 35 HB2 0.02 0.04 0.22 -0.04 1.87 2.11 1s6oA8 LYS 35 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 1s6oA8 LYS 35 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1s6oA8 LYS 35 HG3 0.02 0.05 0.11 -0.04 1.46 1.60 1s6oA8 LYS 35 HD2 0.02 0.09 -0.46 -0.04 1.69 1.30 1s6oA8 LYS 35 HD3 0.02 0.02 -0.21 -0.04 1.68 1.46 1s6oA8 LYS 35 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1s6oA8 LYS 35 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 1s6oA8 VAL 36 H 0.02 0.19 0.02 -0.55 8.24 7.92 1s6oA8 VAL 36 HA 0.01 0.13 0.91 -0.75 4.13 4.43 1s6oA8 VAL 36 HB -0.00 -0.07 0.00 -0.04 2.12 2.01 1s6oA8 VAL 36 HG13 -0.04 -0.00 -0.24 -0.04 0.97 0.65 1s6oA8 VAL 36 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1s6oA8 SER 37 H -0.00 0.71 0.23 -0.55 8.46 8.85 1s6oA8 SER 37 HA 0.02 0.09 0.79 -0.75 4.49 4.63 1s6oA8 SER 37 HB2 0.01 0.27 0.19 -0.04 3.95 4.37 1s6oA8 SER 37 HB3 0.00 -0.26 0.12 -0.04 3.93 3.75 1s6oA8 LEU 38 H -0.12 0.20 0.00 -0.55 8.37 7.91 1s6oA8 LEU 38 HA -0.12 0.18 0.38 -0.75 4.35 4.04 1s6oA8 LEU 38 HB2 -0.31 0.02 -0.03 -0.04 1.64 1.28 1s6oA8 LEU 38 HB3 -0.50 -0.06 0.06 -0.04 1.64 1.10 1s6oA8 LEU 38 HG -0.39 -0.04 -0.39 -0.04 1.64 0.79 1s6oA8 LEU 38 HD13 -0.13 -0.00 -0.22 -0.04 0.93 0.54 1s6oA8 LEU 38 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.65 1s6oA8 ASP 39 H -0.05 0.04 -0.17 -0.55 8.40 7.67 1s6oA8 ASP 39 HA -0.02 0.07 0.31 -0.75 4.63 4.24 1s6oA8 ASP 39 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 1s6oA8 ASP 39 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1s6oA8 ASN 40 H -0.01 0.05 -0.22 -0.55 8.53 7.80 1s6oA8 ASN 40 HA -0.00 0.13 0.42 -0.75 4.76 4.55 1s6oA8 ASN 40 HB2 0.00 -0.07 0.11 -0.04 2.88 2.88 1s6oA8 ASN 40 HB3 0.00 -0.04 0.03 -0.04 2.79 2.74 1s6oA8 ASN 40 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1s6oA8 ASN 40 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1s6oA8 GLN 41 H -0.03 0.34 -0.38 -0.55 8.47 7.85 1s6oA8 GLN 41 HA -0.03 0.09 0.31 -0.75 4.36 3.98 1s6oA8 GLN 41 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 1s6oA8 GLN 41 HB3 -0.01 -0.08 0.09 -0.04 2.02 1.98 1s6oA8 GLN 41 HG2 -0.02 0.21 -0.05 -0.04 2.40 2.49 1s6oA8 GLN 41 HG3 -0.01 0.04 -0.59 -0.04 2.39 1.78 1s6oA8 GLN 41 HE21 -0.02 0.04 0.00 -0.04 6.97 6.96 1s6oA8 GLN 41 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1s6oA8 GLU 42 H -0.01 0.08 -0.52 -0.55 8.60 7.61 1s6oA8 GLU 42 HA 0.02 0.17 0.97 -0.75 4.29 4.69 1s6oA8 GLU 42 HB2 0.01 0.13 -0.10 -0.04 2.09 2.08 1s6oA8 GLU 42 HB3 0.01 -0.06 -0.06 -0.04 1.99 1.83 1s6oA8 GLU 42 HG2 0.03 0.05 0.07 -0.04 2.34 2.44 1s6oA8 GLU 42 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.23 1s6oA8 ALA 43 H 0.03 0.76 0.40 -0.55 8.40 9.05 1s6oA8 ALA 43 HA 0.02 0.13 0.94 -0.75 4.34 4.68 1s6oA8 ALA 43 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 1s6oA8 THR 44 H 0.03 0.78 0.35 -0.55 8.28 8.88 1s6oA8 THR 44 HA 0.04 0.30 1.08 -0.75 4.39 5.05 1s6oA8 THR 44 HB 0.02 -0.02 0.21 -0.04 4.32 4.50 1s6oA8 THR 44 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 1s6oA8 ILE 45 H 0.07 0.74 0.42 -0.55 8.25 8.93 1s6oA8 ILE 45 HA 0.08 0.17 0.99 -0.75 4.18 4.67 1s6oA8 ILE 45 HB 0.24 -0.02 -0.03 -0.04 1.89 2.04 1s6oA8 ILE 45 HG12 0.05 -0.00 -0.15 -0.04 1.49 1.35 1s6oA8 ILE 45 HG13 0.06 -0.12 -0.54 -0.04 1.21 0.57 1s6oA8 ILE 45 HG23 0.12 0.04 0.00 -0.04 0.93 1.05 1s6oA8 ILE 45 HD13 0.04 0.00 -0.19 -0.04 0.88 0.69 1s6oA8 VAL 46 H 0.14 0.57 0.29 -0.55 8.24 8.69 1s6oA8 VAL 46 HA -0.00 0.36 0.94 -0.75 4.13 4.67 1s6oA8 VAL 46 HB 0.02 0.01 -0.25 -0.04 2.12 1.85 1s6oA8 VAL 46 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 1s6oA8 VAL 46 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.57 1s6oA8 TYR 47 H -0.17 0.76 0.35 -0.55 8.29 8.68 1s6oA8 TYR 47 HA 0.01 0.22 0.67 -0.75 4.56 4.70 1s6oA8 TYR 47 HB2 0.01 -0.00 0.02 -0.04 3.06 3.05 1s6oA8 TYR 47 HB3 0.01 0.02 -0.17 -0.04 2.98 2.79 1s6oA8 TYR 47 HD2 0.01 -0.04 -0.40 -0.04 7.15 6.67 1s6oA8 TYR 47 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 1s6oA8 GLN 48 H 0.25 0.29 0.24 -0.55 8.47 8.70 1s6oA8 GLN 48 HA -0.00 0.22 0.74 -0.75 4.36 4.56 1s6oA8 GLN 48 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 1s6oA8 GLN 48 HB3 0.04 0.00 -0.20 -0.04 2.02 1.82 1s6oA8 GLN 48 HG2 -0.04 0.13 -0.30 -0.04 2.40 2.15 1s6oA8 GLN 48 HG3 -0.03 -0.07 -0.32 -0.04 2.39 1.93 1s6oA8 GLN 48 HE21 -0.06 0.50 -0.01 -0.04 6.97 7.35 1s6oA8 GLN 48 HE22 -0.08 -0.25 0.04 -0.04 7.69 7.36 1s6oA8 PRO 49 HA 0.15 0.19 0.57 -0.51 4.44 4.84 1s6oA8 PRO 49 HB2 0.10 0.06 0.18 -0.04 2.28 2.58 1s6oA8 PRO 49 HB3 0.10 0.01 0.10 -0.04 2.02 2.18 1s6oA8 PRO 49 HG2 0.09 0.06 0.09 -0.04 2.03 2.23 1s6oA8 PRO 49 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1s6oA8 PRO 49 HD2 0.01 0.12 0.13 -0.04 3.68 3.90 1s6oA8 PRO 49 HD3 0.00 0.14 0.07 -0.04 3.65 3.82 1s6oA8 HIS 50 H 0.18 0.37 0.12 -0.55 8.41 8.53 1s6oA8 HIS 50 HA 0.02 0.15 0.53 -0.75 4.63 4.58 1s6oA8 HIS 50 HB2 0.03 -0.08 -0.14 -0.04 3.26 3.03 1s6oA8 HIS 50 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 1s6oA8 HIS 50 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 1s6oA8 HIS 50 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1s6oA8 LEU 51 H 0.14 0.13 0.19 -0.55 8.37 8.29 1s6oA8 LEU 51 HA 0.03 0.14 0.57 -0.75 4.35 4.34 1s6oA8 LEU 51 HB2 0.06 -0.05 0.04 -0.04 1.64 1.65 1s6oA8 LEU 51 HB3 0.03 0.03 -0.31 -0.04 1.64 1.35 1s6oA8 LEU 51 HG 0.08 -0.03 -0.04 -0.04 1.64 1.60 1s6oA8 LEU 51 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 1s6oA8 LEU 51 HD23 0.02 0.01 0.00 -0.04 0.89 0.89 1s6oA8 ILE 52 H 0.07 0.08 0.06 -0.55 8.25 7.92 1s6oA8 ILE 52 HA -0.02 0.21 0.86 -0.75 4.18 4.48 1s6oA8 ILE 52 HB -0.06 0.28 -0.07 -0.04 1.89 2.01 1s6oA8 ILE 52 HG12 -0.22 0.07 -0.10 -0.04 1.49 1.19 1s6oA8 ILE 52 HG13 -0.12 -0.32 -0.17 -0.04 1.21 0.56 1s6oA8 ILE 52 HG23 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1s6oA8 ILE 52 HD13 -0.06 0.06 -0.01 -0.04 0.88 0.82 1s6oA8 SER 53 H -0.02 0.20 0.04 -0.55 8.46 8.14 1s6oA8 SER 53 HA 0.02 0.25 0.28 -0.75 4.49 4.28 1s6oA8 SER 53 HB2 -0.02 -0.17 0.15 -0.04 3.95 3.87 1s6oA8 SER 53 HB3 -0.00 0.09 0.18 -0.04 3.93 4.16 1s6oA8 VAL 54 H 0.05 0.32 -1.14 -0.55 8.24 6.91 1s6oA8 VAL 54 HA 0.25 0.07 0.19 -0.75 4.13 3.88 1s6oA8 VAL 54 HB 0.07 0.04 -0.36 -0.04 2.12 1.83 1s6oA8 VAL 54 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1s6oA8 VAL 54 HG23 0.15 0.01 -0.03 -0.04 0.95 1.04 1s6oA8 GLU 55 H 0.01 0.77 0.19 -0.55 8.60 9.02 1s6oA8 GLU 55 HA -0.01 0.12 0.49 -0.75 4.29 4.13 1s6oA8 GLU 55 HB2 -0.01 0.14 0.16 -0.04 2.09 2.34 1s6oA8 GLU 55 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.87 1s6oA8 GLU 55 HG2 -0.07 -0.08 0.04 -0.04 2.34 2.18 1s6oA8 GLU 55 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1s6oA8 GLU 56 H -0.03 0.18 -0.32 -0.55 8.60 7.88 1s6oA8 GLU 56 HA -0.04 0.11 0.20 -0.75 4.29 3.80 1s6oA8 GLU 56 HB2 -0.04 -0.24 0.02 -0.04 2.09 1.79 1s6oA8 GLU 56 HB3 -0.05 0.14 -0.08 -0.04 1.99 1.95 1s6oA8 GLU 56 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1s6oA8 GLU 56 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 1s6oA8 MET 57 H -0.13 0.03 -0.50 -0.55 8.47 7.32 1s6oA8 MET 57 HA -0.14 0.08 0.24 -0.75 4.52 3.95 1s6oA8 MET 57 HB2 -0.40 -0.05 -0.19 -0.04 2.15 1.46 1s6oA8 MET 57 HB3 -0.29 0.08 -0.13 -0.04 2.03 1.65 1s6oA8 MET 57 HG2 -0.30 0.03 -0.10 -0.04 2.63 2.22 1s6oA8 MET 57 HG3 -0.98 0.00 -0.16 -0.04 2.56 1.38 1s6oA8 MET 57 HE3 -0.08 0.00 -0.25 -0.04 2.10 1.73 1s6oA8 LYS 58 H -0.07 0.47 -0.27 -0.55 8.42 8.00 1s6oA8 LYS 58 HA -0.03 0.05 0.46 -0.75 4.32 4.04 1s6oA8 LYS 58 HB2 -0.04 0.10 0.10 -0.04 1.87 1.99 1s6oA8 LYS 58 HB3 -0.05 -0.02 -0.12 -0.04 1.79 1.57 1s6oA8 LYS 58 HG2 0.02 0.00 -0.23 -0.04 1.46 1.21 1s6oA8 LYS 58 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.35 1s6oA8 LYS 58 HD2 0.05 0.00 -0.14 -0.04 1.69 1.56 1s6oA8 LYS 58 HD3 -0.02 -0.01 -0.25 -0.04 1.68 1.36 1s6oA8 LYS 58 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1s6oA8 LYS 58 HE3 0.10 -0.01 -0.09 -0.04 2.99 2.95 1s6oA8 LYS 59 H -0.05 0.49 -0.12 -0.55 8.42 8.18 1s6oA8 LYS 59 HA -0.04 -0.02 0.37 -0.75 4.32 3.89 1s6oA8 LYS 59 HB2 -0.04 0.04 0.02 -0.04 1.87 1.85 1s6oA8 LYS 59 HB3 -0.04 0.01 0.03 -0.04 1.79 1.76 1s6oA8 LYS 59 HG2 -0.06 0.04 -0.24 -0.04 1.46 1.16 1s6oA8 LYS 59 HG3 -0.05 0.01 -0.09 -0.04 1.46 1.29 1s6oA8 LYS 59 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.58 1s6oA8 LYS 59 HD3 -0.08 -0.08 -0.16 -0.04 1.68 1.31 1s6oA8 LYS 59 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1s6oA8 LYS 59 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.84 1s6oA8 GLN 60 H -0.04 0.55 -0.44 -0.55 8.47 8.00 1s6oA8 GLN 60 HA -0.01 0.03 0.34 -0.75 4.36 3.97 1s6oA8 GLN 60 HB2 -0.03 0.16 0.05 -0.04 2.15 2.29 1s6oA8 GLN 60 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 1s6oA8 GLN 60 HG2 -0.04 -0.05 -0.09 -0.04 2.40 2.18 1s6oA8 GLN 60 HG3 -0.05 -0.03 -0.19 -0.04 2.39 2.07 1s6oA8 GLN 60 HE21 -0.03 -0.08 -0.12 -0.04 6.97 6.70 1s6oA8 GLN 60 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.59 1s6oA8 ILE 61 H -0.01 0.28 -0.22 -0.55 8.25 7.75 1s6oA8 ILE 61 HA 0.03 0.02 0.55 -0.75 4.18 4.03 1s6oA8 ILE 61 HB 0.01 0.12 0.19 -0.04 1.89 2.17 1s6oA8 ILE 61 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.35 1s6oA8 ILE 61 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1s6oA8 ILE 61 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 1s6oA8 ILE 61 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1s6oA8 GLU 62 H 0.01 0.51 -0.07 -0.55 8.60 8.50 1s6oA8 GLU 62 HA 0.05 0.24 0.30 -0.75 4.29 4.13 1s6oA8 GLU 62 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 1s6oA8 GLU 62 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1s6oA8 GLU 62 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1s6oA8 GLU 62 HG3 -0.03 0.02 -0.24 -0.04 2.34 2.05 1s6oA8 ALA 63 H 0.00 0.60 -0.25 -0.55 8.40 8.21 1s6oA8 ALA 63 HA -0.01 -0.02 0.25 -0.75 4.34 3.81 1s6oA8 ALA 63 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1s6oA8 MET 64 H 0.04 0.47 -0.59 -0.55 8.47 7.84 1s6oA8 MET 64 HA 0.04 0.01 0.56 -0.75 4.52 4.37 1s6oA8 MET 64 HB2 0.18 0.07 0.11 -0.04 2.15 2.47 1s6oA8 MET 64 HB3 0.15 -0.11 0.07 -0.04 2.03 2.10 1s6oA8 MET 64 HG2 0.05 0.28 0.21 -0.04 2.63 3.12 1s6oA8 MET 64 HG3 0.07 -0.15 0.06 -0.04 2.56 2.50 1s6oA8 MET 64 HE3 0.04 -0.03 -0.04 -0.04 2.10 2.03 1s6oA8 GLY 65 H 0.01 0.58 -0.27 -0.55 8.43 8.21 1s6oA8 GLY 65 HA2 -0.10 0.00 0.21 -0.51 4.01 3.61 1s6oA8 GLY 65 HA3 -0.24 0.07 0.68 -0.51 4.01 4.01 1s6oA8 PHE 66 H 0.09 0.10 -0.06 -0.55 8.34 7.91 1s6oA8 PHE 66 HA 0.01 0.08 0.46 -0.75 4.62 4.41 1s6oA8 PHE 66 HB2 0.00 -0.05 0.07 -0.04 3.15 3.13 1s6oA8 PHE 66 HB3 0.01 0.22 -0.02 -0.04 3.06 3.23 1s6oA8 PHE 66 HD2 0.00 -0.00 -0.14 -0.04 7.28 7.10 1s6oA8 PHE 66 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.30 1s6oA8 PHE 66 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1s6oA8 PRO 67 HA 0.06 -0.00 0.41 -0.51 4.44 4.39 1s6oA8 PRO 67 HB2 0.09 0.03 0.03 -0.04 2.28 2.38 1s6oA8 PRO 67 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 1s6oA8 PRO 67 HG2 0.08 -0.06 0.05 -0.04 2.03 2.06 1s6oA8 PRO 67 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 1s6oA8 PRO 67 HD2 0.10 0.00 0.15 -0.04 3.68 3.89 1s6oA8 PRO 67 HD3 -0.02 0.30 0.28 -0.04 3.65 4.17 1s6oA8 ALA 68 H 0.07 0.05 0.18 -0.55 8.40 8.15 1s6oA8 ALA 68 HA 0.12 0.07 0.81 -0.75 4.34 4.59 1s6oA8 ALA 68 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1s6oA8 PHE 69 H 0.14 0.51 0.29 -0.55 8.34 8.72 1s6oA8 PHE 69 HA 0.02 0.05 0.45 -0.75 4.62 4.38 1s6oA8 PHE 69 HB2 0.02 0.03 -0.31 -0.04 3.15 2.85 1s6oA8 PHE 69 HB3 0.02 -0.07 -0.04 -0.04 3.06 2.92 1s6oA8 PHE 69 HD2 0.02 0.14 -0.02 -0.04 7.28 7.38 1s6oA8 PHE 69 HE2 0.01 0.02 0.05 -0.04 7.38 7.41 1s6oA8 PHE 69 HZ 0.01 -0.02 0.03 -0.04 7.32 7.30 1s6oA8 VAL 70 H -0.28 0.23 0.16 -0.55 8.24 7.81 1s6oA8 VAL 70 HA 0.08 0.08 0.86 -0.75 4.13 4.39 1s6oA8 VAL 70 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 1s6oA8 VAL 70 HG13 -0.10 0.01 0.04 -0.04 0.97 0.88 1s6oA8 VAL 70 HG23 0.07 0.02 -0.19 -0.04 0.95 0.82 1s6oA8 LYS 71 H 0.10 0.29 0.24 -0.55 8.42 8.50 1s6oA8 LYS 71 HA 0.15 0.12 0.78 -0.75 4.32 4.62 1s6oA8 LYS 71 HB2 0.06 0.07 0.35 -0.04 1.87 2.31 1s6oA8 LYS 71 HB3 0.06 -0.00 0.11 -0.04 1.79 1.91 1s6oA8 LYS 71 HG2 0.11 -0.02 -0.07 -0.04 1.46 1.44 1s6oA8 LYS 71 HG3 0.09 0.07 -0.00 -0.04 1.46 1.57 1s6oA8 LYS 71 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 1s6oA8 LYS 71 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 1s6oA8 LYS 71 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1s6oA8 LYS 71 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1s6oA8 LYS 72 H 0.05 0.26 0.23 -0.55 8.42 8.41 1s6oA8 LYS 72 HA 0.04 0.09 0.54 -0.75 4.32 4.23 1s6oA8 LYS 72 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.76 1s6oA8 LYS 72 HB3 0.01 0.02 -0.07 -0.04 1.79 1.70 1s6oA8 LYS 72 HG2 0.03 0.03 0.14 -0.04 1.46 1.62 1s6oA8 LYS 72 HG3 0.04 0.05 -0.12 -0.04 1.46 1.39 1s6oA8 LYS 72 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1s6oA8 LYS 72 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1s6oA8 LYS 72 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1s6oA8 LYS 72 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1s6oA8 ILE 73 H 0.01 0.29 0.09 -0.55 8.25 8.10 1s6oA8 ILE 73 HA -0.07 0.20 0.68 -0.75 4.18 4.24 1s6oA8 ILE 73 HB -0.08 0.02 -0.08 -0.04 1.89 1.72 1s6oA8 ILE 73 HG12 -0.29 0.13 -0.15 -0.04 1.49 1.14 1s6oA8 ILE 73 HG13 -0.83 -0.03 -0.18 -0.04 1.21 0.13 1s6oA8 ILE 73 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 1s6oA8 ILE 73 HD13 -0.19 -0.02 -0.34 -0.04 0.88 0.29 1s6oA8 GLU 74 H -0.06 0.42 0.18 -0.55 8.60 8.59 1s6oA8 GLU 74 HA -0.03 0.03 0.45 -0.75 4.29 3.99 1s6oA8 GLU 74 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1s6oA8 GLU 74 HB3 -0.01 0.11 0.05 -0.04 1.99 2.09 1s6oA8 GLU 74 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1s6oA8 GLU 74 HG3 0.00 0.17 0.14 -0.04 2.34 2.62 1s6oA8 GLY 75 H -0.03 0.08 0.05 -0.55 8.43 7.98 1s6oA8 GLY 75 HA2 -0.05 0.19 0.77 -0.51 4.01 4.41 1s6oA8 GLY 75 HA3 -0.06 0.06 0.40 -0.51 4.01 3.90 1s6oA8 ARG 76 H -0.05 0.26 0.08 -0.55 8.46 8.20 1s6oA8 ARG 76 HA -0.02 0.04 0.20 -0.75 4.34 3.80 1s6oA8 ARG 76 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1s6oA8 ARG 76 HB3 -0.02 0.15 0.07 -0.04 1.80 1.97 1s6oA8 ARG 76 HG2 -0.03 -0.03 -0.20 -0.04 1.67 1.37 1s6oA8 ARG 76 HG3 -0.03 0.10 0.02 -0.04 1.67 1.72 1s6oA8 ARG 76 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1s6oA8 ARG 76 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13