============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 0.950 7.549 -0.108 -99.200 -91.000 TYR 35 0.840 5.917 -2.050 4.478 -99.200 -91.000 TYR 70 0.840 -1.695 4.123 -7.774 -99.200 -91.000 TYR 74 0.840 -7.162 -4.954 0.485 -99.200 -91.000 PHE 77 1.000 0.052 -7.065 -0.959 -99.200 -91.000 PHE 89 1.000 2.097 -4.035 -6.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sj6A20 MET 1 HA 0.00 -0.05 0.13 -0.75 4.52 3.85 1sj6A20 MET 1 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 1sj6A20 MET 1 HB3 0.00 0.01 0.06 -0.04 2.03 2.06 1sj6A20 MET 1 HG2 0.00 -0.00 0.10 -0.04 2.63 2.69 1sj6A20 MET 1 HG3 0.00 -0.01 0.06 -0.04 2.56 2.56 1sj6A20 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1sj6A20 SER 2 H 0.01 0.32 0.13 -0.55 8.46 8.38 1sj6A20 SER 2 HA 0.00 0.05 0.59 -0.75 4.49 4.37 1sj6A20 SER 2 HB2 0.01 -0.02 -0.07 -0.04 3.95 3.83 1sj6A20 SER 2 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 1sj6A20 GLY 3 H 0.01 0.23 0.19 -0.55 8.43 8.31 1sj6A20 GLY 3 HA2 0.04 0.17 0.79 -0.51 4.01 4.50 1sj6A20 GLY 3 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 1sj6A20 LEU 4 H 0.09 0.18 0.23 -0.55 8.37 8.32 1sj6A20 LEU 4 HA 0.03 0.24 1.14 -0.75 4.35 5.01 1sj6A20 LEU 4 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 1sj6A20 LEU 4 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.57 1sj6A20 LEU 4 HG -0.02 0.06 0.06 -0.04 1.64 1.70 1sj6A20 LEU 4 HD13 0.00 0.04 -0.31 -0.04 0.93 0.62 1sj6A20 LEU 4 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1sj6A20 ARG 5 H 0.04 0.63 0.35 -0.55 8.46 8.93 1sj6A20 ARG 5 HA 0.04 0.13 0.96 -0.75 4.34 4.72 1sj6A20 ARG 5 HB2 -0.04 -0.01 0.17 -0.04 1.90 1.98 1sj6A20 ARG 5 HB3 -0.12 -0.03 -0.00 -0.04 1.80 1.61 1sj6A20 ARG 5 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 1sj6A20 ARG 5 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.49 1sj6A20 ARG 5 HD2 0.00 0.15 -0.01 -0.04 3.22 3.32 1sj6A20 ARG 5 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1sj6A20 VAL 6 H 0.15 0.44 0.13 -0.55 8.24 8.40 1sj6A20 VAL 6 HA 0.11 0.16 0.93 -0.75 4.13 4.57 1sj6A20 VAL 6 HB 0.32 0.05 0.11 -0.04 2.12 2.55 1sj6A20 VAL 6 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 1sj6A20 VAL 6 HG23 -0.07 -0.00 -0.12 -0.04 0.95 0.72 1sj6A20 TYR 7 H 0.24 0.84 0.38 -0.55 8.29 9.20 1sj6A20 TYR 7 HA 0.05 0.23 0.58 -0.75 4.56 4.67 1sj6A20 TYR 7 HB2 0.07 -0.02 0.43 -0.04 3.06 3.50 1sj6A20 TYR 7 HB3 0.04 -0.06 0.20 -0.04 2.98 3.12 1sj6A20 TYR 7 HD2 0.06 0.07 0.12 -0.04 7.15 7.37 1sj6A20 TYR 7 HE2 0.04 -0.05 -0.06 -0.04 6.85 6.74 1sj6A20 SER 8 H 0.16 0.23 0.18 -0.55 8.46 8.49 1sj6A20 SER 8 HA 0.08 0.10 0.41 -0.75 4.49 4.32 1sj6A20 SER 8 HB2 0.06 0.18 -0.44 -0.04 3.95 3.71 1sj6A20 SER 8 HB3 0.04 -0.05 -0.19 -0.04 3.93 3.68 1sj6A20 THR 9 H 0.03 0.26 0.00 -0.55 8.28 8.03 1sj6A20 THR 9 HA 0.03 -0.03 0.94 -0.75 4.39 4.58 1sj6A20 THR 9 HB 0.02 0.06 -0.12 -0.04 4.32 4.24 1sj6A20 THR 9 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1sj6A20 SER 10 H 0.02 0.09 0.04 -0.55 8.46 8.06 1sj6A20 SER 10 HA 0.01 0.11 0.37 -0.75 4.49 4.22 1sj6A20 SER 10 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 1sj6A20 SER 10 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1sj6A20 VAL 11 H 0.01 -0.02 -0.25 -0.55 8.24 7.43 1sj6A20 VAL 11 HA 0.00 0.20 0.69 -0.75 4.13 4.27 1sj6A20 VAL 11 HB 0.00 -0.04 0.16 -0.04 2.12 2.20 1sj6A20 VAL 11 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.86 1sj6A20 VAL 11 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1sj6A20 THR 12 H -0.00 0.36 0.05 -0.55 8.28 8.15 1sj6A20 THR 12 HA -0.00 0.06 0.68 -0.75 4.39 4.37 1sj6A20 THR 12 HB -0.01 0.09 0.09 -0.04 4.32 4.45 1sj6A20 THR 12 HG23 -0.01 -0.07 0.02 -0.04 1.22 1.12 1sj6A20 GLY 13 H -0.01 0.02 0.20 -0.55 8.43 8.10 1sj6A20 GLY 13 HA2 -0.01 0.18 0.58 -0.51 4.01 4.26 1sj6A20 GLY 13 HA3 -0.01 0.14 0.31 -0.51 4.01 3.95 1sj6A20 SER 14 H -0.01 -0.14 0.23 -0.55 8.46 7.99 1sj6A20 SER 14 HA -0.01 0.40 0.97 -0.75 4.49 5.09 1sj6A20 SER 14 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 1sj6A20 SER 14 HB3 -0.02 -0.35 0.11 -0.04 3.93 3.63 1sj6A20 ARG 15 H -0.02 -0.07 0.11 -0.55 8.46 7.93 1sj6A20 ARG 15 HA -0.01 0.05 0.33 -0.75 4.34 3.96 1sj6A20 ARG 15 HB2 -0.01 0.25 0.35 -0.04 1.90 2.45 1sj6A20 ARG 15 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 1sj6A20 ARG 15 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 1sj6A20 ARG 15 HG3 -0.01 -0.23 -0.75 -0.04 1.67 0.64 1sj6A20 ARG 15 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1sj6A20 ARG 15 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.09 1sj6A20 GLU 16 H -0.03 -0.01 -0.73 -0.55 8.60 7.29 1sj6A20 GLU 16 HA -0.04 0.27 0.80 -0.75 4.29 4.56 1sj6A20 GLU 16 HB2 -0.03 0.15 -0.01 -0.04 2.09 2.15 1sj6A20 GLU 16 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.89 1sj6A20 GLU 16 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.22 1sj6A20 GLU 16 HG3 -0.09 -0.09 0.03 -0.04 2.34 2.16 1sj6A20 ILE 17 H -0.04 -0.04 0.06 -0.55 8.25 7.68 1sj6A20 ILE 17 HA -0.09 0.18 0.42 -0.75 4.18 3.94 1sj6A20 ILE 17 HB -0.03 -0.04 0.06 -0.04 1.89 1.85 1sj6A20 ILE 17 HG12 -0.03 -0.23 0.18 -0.04 1.49 1.37 1sj6A20 ILE 17 HG13 -0.02 0.12 0.09 -0.04 1.21 1.36 1sj6A20 ILE 17 HG23 -0.03 0.04 0.05 -0.04 0.93 0.95 1sj6A20 ILE 17 HD13 -0.04 0.04 0.00 -0.04 0.88 0.84 1sj6A20 LYS 18 H -0.03 0.01 -0.37 -0.55 8.42 7.47 1sj6A20 LYS 18 HA -0.02 0.10 0.41 -0.75 4.32 4.06 1sj6A20 LYS 18 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.91 1sj6A20 LYS 18 HB3 -0.01 0.10 0.00 -0.04 1.79 1.84 1sj6A20 LYS 18 HG2 -0.01 0.11 0.01 -0.04 1.46 1.53 1sj6A20 LYS 18 HG3 -0.02 -0.26 0.00 -0.04 1.46 1.15 1sj6A20 LYS 18 HD2 -0.01 -0.18 0.01 -0.04 1.69 1.47 1sj6A20 LYS 18 HD3 -0.01 0.12 0.00 -0.04 1.68 1.75 1sj6A20 LYS 18 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 1sj6A20 LYS 18 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1sj6A20 SER 19 H -0.05 0.18 -0.32 -0.55 8.46 7.73 1sj6A20 SER 19 HA -0.01 0.08 0.38 -0.75 4.49 4.18 1sj6A20 SER 19 HB2 -0.04 0.04 0.16 -0.04 3.95 4.08 1sj6A20 SER 19 HB3 -0.08 0.08 0.01 -0.04 3.93 3.91 1sj6A20 GLN 20 H -0.14 0.21 -0.49 -0.55 8.47 7.50 1sj6A20 GLN 20 HA -0.31 0.14 0.69 -0.75 4.36 4.12 1sj6A20 GLN 20 HB2 -0.30 0.04 0.13 -0.04 2.15 1.98 1sj6A20 GLN 20 HB3 -0.46 -0.04 0.03 -0.04 2.02 1.51 1sj6A20 GLN 20 HG2 -0.69 -0.01 -0.01 -0.04 2.40 1.66 1sj6A20 GLN 20 HG3 -2.97 -0.02 0.01 -0.04 2.39 -0.63 1sj6A20 GLN 20 HE21 -0.24 -0.06 -0.07 -0.04 6.97 6.56 1sj6A20 GLN 20 HE22 -0.15 -0.01 -0.00 -0.04 7.69 7.48 1sj6A20 GLN 21 H -0.06 0.40 -0.02 -0.55 8.47 8.24 1sj6A20 GLN 21 HA 0.00 0.09 0.55 -0.75 4.36 4.25 1sj6A20 GLN 21 HB2 -0.02 0.10 0.10 -0.04 2.15 2.29 1sj6A20 GLN 21 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1sj6A20 GLN 21 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 1sj6A20 GLN 21 HG3 0.02 -0.09 0.01 -0.04 2.39 2.29 1sj6A20 GLN 21 HE21 -0.00 -0.08 -0.09 -0.04 6.97 6.75 1sj6A20 GLN 21 HE22 0.00 0.13 -0.04 -0.04 7.69 7.74 1sj6A20 SER 22 H -0.00 0.83 0.13 -0.55 8.46 8.87 1sj6A20 SER 22 HA 0.02 0.08 0.45 -0.75 4.49 4.28 1sj6A20 SER 22 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 1sj6A20 SER 22 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 1sj6A20 GLU 23 H 0.04 0.25 -0.36 -0.55 8.60 7.99 1sj6A20 GLU 23 HA 0.07 0.06 0.39 -0.75 4.29 4.06 1sj6A20 GLU 23 HB2 0.13 0.20 0.21 -0.04 2.09 2.59 1sj6A20 GLU 23 HB3 0.26 -0.02 0.15 -0.04 1.99 2.34 1sj6A20 GLU 23 HG2 0.19 -0.03 -0.11 -0.04 2.34 2.35 1sj6A20 GLU 23 HG3 0.11 -0.05 0.02 -0.04 2.34 2.39 1sj6A20 VAL 24 H 0.06 0.35 -0.33 -0.55 8.24 7.78 1sj6A20 VAL 24 HA -0.23 0.04 0.40 -0.75 4.13 3.58 1sj6A20 VAL 24 HB -0.06 0.11 0.05 -0.04 2.12 2.18 1sj6A20 VAL 24 HG13 -0.49 -0.02 -0.05 -0.04 0.97 0.37 1sj6A20 VAL 24 HG23 0.03 -0.04 0.09 -0.04 0.95 0.99 1sj6A20 THR 25 H 0.02 0.28 -0.49 -0.55 8.28 7.54 1sj6A20 THR 25 HA 0.09 0.06 0.56 -0.75 4.39 4.35 1sj6A20 THR 25 HB 0.06 -0.03 0.04 -0.04 4.32 4.35 1sj6A20 THR 25 HG23 0.06 -0.04 -0.02 -0.04 1.22 1.17 1sj6A20 ARG 26 H 0.04 0.58 -0.11 -0.55 8.46 8.41 1sj6A20 ARG 26 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1sj6A20 ARG 26 HB2 0.04 0.19 0.19 -0.04 1.90 2.28 1sj6A20 ARG 26 HB3 0.05 0.01 -0.01 -0.04 1.80 1.80 1sj6A20 ARG 26 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1sj6A20 ARG 26 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 1sj6A20 ARG 26 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1sj6A20 ARG 26 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1sj6A20 ILE 27 H 0.05 0.37 -0.23 -0.55 8.25 7.89 1sj6A20 ILE 27 HA 0.07 0.11 0.48 -0.75 4.18 4.08 1sj6A20 ILE 27 HB 0.19 0.01 0.08 -0.04 1.89 2.13 1sj6A20 ILE 27 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.51 1sj6A20 ILE 27 HG13 0.10 0.26 0.12 -0.04 1.21 1.65 1sj6A20 ILE 27 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 1sj6A20 ILE 27 HD13 0.26 -0.02 -0.04 -0.04 0.88 1.04 1sj6A20 LEU 28 H 0.02 0.37 -0.10 -0.55 8.37 8.11 1sj6A20 LEU 28 HA 0.03 0.04 0.35 -0.75 4.35 4.01 1sj6A20 LEU 28 HB2 0.05 0.03 0.16 -0.04 1.64 1.83 1sj6A20 LEU 28 HB3 -0.18 -0.04 0.00 -0.04 1.64 1.38 1sj6A20 LEU 28 HG -0.19 0.05 0.15 -0.04 1.64 1.60 1sj6A20 LEU 28 HD13 -0.63 -0.03 -0.06 -0.04 0.93 0.17 1sj6A20 LEU 28 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 1sj6A20 ASP 29 H 0.10 0.51 -0.19 -0.55 8.40 8.27 1sj6A20 ASP 29 HA 0.11 0.04 0.43 -0.75 4.63 4.46 1sj6A20 ASP 29 HB2 0.08 0.02 0.16 -0.04 2.71 2.93 1sj6A20 ASP 29 HB3 0.06 0.01 0.15 -0.04 2.70 2.87 1sj6A20 GLY 30 H 0.06 0.40 -0.22 -0.55 8.43 8.12 1sj6A20 GLY 30 HA2 0.03 -0.00 0.40 -0.51 4.01 3.93 1sj6A20 GLY 30 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 1sj6A20 LYS 31 H 0.06 0.36 -0.56 -0.55 8.42 7.72 1sj6A20 LYS 31 HA 0.03 0.01 0.44 -0.75 4.32 4.05 1sj6A20 LYS 31 HB2 0.06 0.10 0.15 -0.04 1.87 2.14 1sj6A20 LYS 31 HB3 0.05 -0.08 0.00 -0.04 1.79 1.72 1sj6A20 LYS 31 HG2 0.03 -0.07 0.00 -0.04 1.46 1.39 1sj6A20 LYS 31 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.43 1sj6A20 LYS 31 HD2 0.08 0.02 -0.32 -0.04 1.69 1.43 1sj6A20 LYS 31 HD3 0.07 -0.06 -0.12 -0.04 1.68 1.52 1sj6A20 LYS 31 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1sj6A20 LYS 31 HE3 0.04 -0.08 -0.10 -0.04 2.99 2.81 1sj6A20 ARG 32 H 0.06 0.45 -0.51 -0.55 8.46 7.91 1sj6A20 ARG 32 HA 0.05 0.05 0.35 -0.75 4.34 4.04 1sj6A20 ARG 32 HB2 0.03 0.14 0.26 -0.04 1.90 2.29 1sj6A20 ARG 32 HB3 0.03 -0.10 0.17 -0.04 1.80 1.86 1sj6A20 ARG 32 HG2 0.02 -0.11 -0.03 -0.04 1.67 1.51 1sj6A20 ARG 32 HG3 0.03 0.13 -0.19 -0.04 1.67 1.60 1sj6A20 ARG 32 HD2 0.03 0.27 -0.09 -0.04 3.22 3.38 1sj6A20 ARG 32 HD3 0.03 0.15 -0.21 -0.04 3.22 3.15 1sj6A20 ILE 33 H 0.11 0.31 0.02 -0.55 8.25 8.14 1sj6A20 ILE 33 HA 0.08 0.15 0.57 -0.75 4.18 4.23 1sj6A20 ILE 33 HB 0.28 -0.05 -0.00 -0.04 1.89 2.08 1sj6A20 ILE 33 HG12 0.06 0.06 -0.12 -0.04 1.49 1.45 1sj6A20 ILE 33 HG13 0.08 0.19 -0.03 -0.04 1.21 1.41 1sj6A20 ILE 33 HG23 0.13 -0.02 -0.01 -0.04 0.93 0.99 1sj6A20 ILE 33 HD13 -0.00 -0.05 -0.01 -0.04 0.88 0.77 1sj6A20 GLN 34 H 0.11 0.16 0.08 -0.55 8.47 8.27 1sj6A20 GLN 34 HA 0.03 0.24 0.87 -0.75 4.36 4.75 1sj6A20 GLN 34 HB2 0.04 0.01 0.22 -0.04 2.15 2.38 1sj6A20 GLN 34 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 1sj6A20 GLN 34 HG2 0.04 0.02 -0.27 -0.04 2.40 2.15 1sj6A20 GLN 34 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1sj6A20 GLN 34 HE21 0.01 0.12 -0.05 -0.04 6.97 7.00 1sj6A20 GLN 34 HE22 0.00 -0.06 -0.03 -0.04 7.69 7.57 1sj6A20 TYR 35 H 0.27 0.16 -0.29 -0.55 8.29 7.88 1sj6A20 TYR 35 HA -0.00 0.11 0.93 -0.75 4.56 4.85 1sj6A20 TYR 35 HB2 0.01 0.18 0.21 -0.04 3.06 3.41 1sj6A20 TYR 35 HB3 0.02 -0.07 0.05 -0.04 2.98 2.93 1sj6A20 TYR 35 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.05 1sj6A20 TYR 35 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1sj6A20 GLN 36 H 0.06 0.31 0.30 -0.55 8.47 8.59 1sj6A20 GLN 36 HA -0.20 0.20 0.71 -0.75 4.36 4.32 1sj6A20 GLN 36 HB2 -0.07 -0.11 0.10 -0.04 2.15 2.03 1sj6A20 GLN 36 HB3 -0.06 0.07 0.06 -0.04 2.02 2.05 1sj6A20 GLN 36 HG2 0.01 -0.00 0.14 -0.04 2.40 2.51 1sj6A20 GLN 36 HG3 -0.04 -0.04 -0.06 -0.04 2.39 2.21 1sj6A20 GLN 36 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 1sj6A20 GLN 36 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.62 1sj6A20 LEU 37 H -0.11 0.18 0.08 -0.55 8.37 7.97 1sj6A20 LEU 37 HA -0.02 0.33 0.97 -0.75 4.35 4.89 1sj6A20 LEU 37 HB2 -0.14 0.07 -0.14 -0.04 1.64 1.39 1sj6A20 LEU 37 HB3 -0.07 -0.06 0.18 -0.04 1.64 1.64 1sj6A20 LEU 37 HG 0.03 0.22 -0.13 -0.04 1.64 1.72 1sj6A20 LEU 37 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.79 1sj6A20 LEU 37 HD23 -0.00 -0.05 -0.18 -0.04 0.89 0.62 1sj6A20 VAL 38 H -0.15 0.32 -0.10 -0.55 8.24 7.76 1sj6A20 VAL 38 HA -0.13 0.10 0.56 -0.75 4.13 3.90 1sj6A20 VAL 38 HB -0.60 0.01 0.02 -0.04 2.12 1.50 1sj6A20 VAL 38 HG13 -0.20 0.01 -0.07 -0.04 0.97 0.67 1sj6A20 VAL 38 HG23 -1.16 0.02 -0.36 -0.04 0.95 -0.59 1sj6A20 ASP 39 H -0.03 0.48 0.21 -0.55 8.40 8.50 1sj6A20 ASP 39 HA 0.08 0.04 0.72 -0.75 4.63 4.72 1sj6A20 ASP 39 HB2 0.00 0.16 0.04 -0.04 2.71 2.87 1sj6A20 ASP 39 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 1sj6A20 ILE 40 H 0.14 0.45 0.37 -0.55 8.25 8.67 1sj6A20 ILE 40 HA 0.10 0.12 0.60 -0.75 4.18 4.25 1sj6A20 ILE 40 HB 0.05 -0.08 -0.19 -0.04 1.89 1.63 1sj6A20 ILE 40 HG12 0.09 0.09 0.12 -0.04 1.49 1.75 1sj6A20 ILE 40 HG13 0.04 -0.02 -0.22 -0.04 1.21 0.97 1sj6A20 ILE 40 HG23 0.20 0.10 -0.15 -0.04 0.93 1.04 1sj6A20 ILE 40 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1sj6A20 SER 41 H 0.05 0.10 0.02 -0.55 8.46 8.08 1sj6A20 SER 41 HA 0.02 0.14 0.31 -0.75 4.49 4.21 1sj6A20 SER 41 HB2 0.02 -0.13 0.23 -0.04 3.95 4.03 1sj6A20 SER 41 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1sj6A20 GLN 42 H 0.02 0.05 -0.57 -0.55 8.47 7.43 1sj6A20 GLN 42 HA 0.01 0.06 0.36 -0.75 4.36 4.03 1sj6A20 GLN 42 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1sj6A20 GLN 42 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 1sj6A20 GLN 42 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1sj6A20 GLN 42 HG3 0.00 0.01 0.01 -0.04 2.39 2.38 1sj6A20 GLN 42 HE21 0.00 0.01 -0.08 -0.04 6.97 6.87 1sj6A20 GLN 42 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.58 1sj6A20 ASP 43 H 0.02 0.14 -0.02 -0.55 8.40 8.00 1sj6A20 ASP 43 HA 0.01 0.24 0.97 -0.75 4.63 5.10 1sj6A20 ASP 43 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 1sj6A20 ASP 43 HB3 0.02 -0.20 0.04 -0.04 2.70 2.52 1sj6A20 ASN 44 H 0.01 0.25 0.16 -0.55 8.53 8.40 1sj6A20 ASN 44 HA 0.01 0.13 0.38 -0.75 4.76 4.52 1sj6A20 ASN 44 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 1sj6A20 ASN 44 HB3 0.00 0.09 0.12 -0.04 2.79 2.96 1sj6A20 ASN 44 HD21 0.00 0.07 0.13 -0.04 7.03 7.19 1sj6A20 ASN 44 HD22 0.00 0.04 0.07 -0.04 7.74 7.82 1sj6A20 ALA 45 H 0.01 0.06 -0.41 -0.55 8.40 7.52 1sj6A20 ALA 45 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1sj6A20 ALA 45 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 1sj6A20 LEU 46 H 0.03 0.30 -0.19 -0.55 8.37 7.97 1sj6A20 LEU 46 HA 0.07 0.07 0.39 -0.75 4.35 4.12 1sj6A20 LEU 46 HB2 0.07 0.24 0.24 -0.04 1.64 2.14 1sj6A20 LEU 46 HB3 0.16 -0.02 -0.00 -0.04 1.64 1.73 1sj6A20 LEU 46 HG 0.07 -0.01 -0.00 -0.04 1.64 1.65 1sj6A20 LEU 46 HD13 0.03 0.03 0.11 -0.04 0.93 1.06 1sj6A20 LEU 46 HD23 0.09 0.02 -0.13 -0.04 0.89 0.82 1sj6A20 ARG 47 H 0.02 0.31 -0.38 -0.55 8.46 7.85 1sj6A20 ARG 47 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1sj6A20 ARG 47 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 1sj6A20 ARG 47 HB3 -0.01 0.18 0.18 -0.04 1.80 2.11 1sj6A20 ARG 47 HG2 -0.03 -0.02 -0.11 -0.04 1.67 1.46 1sj6A20 ARG 47 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1sj6A20 ARG 47 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1sj6A20 ARG 47 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 1sj6A20 ASP 48 H -0.01 0.46 -0.03 -0.55 8.40 8.28 1sj6A20 ASP 48 HA -0.03 0.09 0.59 -0.75 4.63 4.52 1sj6A20 ASP 48 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 1sj6A20 ASP 48 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1sj6A20 GLU 49 H -0.01 0.09 -0.77 -0.55 8.60 7.36 1sj6A20 GLU 49 HA -0.01 0.15 0.80 -0.75 4.29 4.47 1sj6A20 GLU 49 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1sj6A20 GLU 49 HB3 0.03 -0.06 0.13 -0.04 1.99 2.05 1sj6A20 GLU 49 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1sj6A20 GLU 49 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.25 1sj6A20 MET 50 H -0.06 0.54 0.00 -0.55 8.47 8.40 1sj6A20 MET 50 HA -0.15 0.09 0.48 -0.75 4.52 4.18 1sj6A20 MET 50 HB2 -0.35 0.01 0.13 -0.04 2.15 1.90 1sj6A20 MET 50 HB3 -0.28 0.05 0.16 -0.04 2.03 1.91 1sj6A20 MET 50 HG2 -0.84 -0.01 0.03 -0.04 2.63 1.77 1sj6A20 MET 50 HG3 -2.27 -0.01 0.01 -0.04 2.56 0.25 1sj6A20 MET 50 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.68 1sj6A20 ARG 51 H -0.11 0.30 -0.19 -0.55 8.46 7.91 1sj6A20 ARG 51 HA -0.15 0.12 0.40 -0.75 4.34 3.95 1sj6A20 ARG 51 HB2 -0.07 0.01 0.08 -0.04 1.90 1.89 1sj6A20 ARG 51 HB3 -0.07 -0.03 -0.11 -0.04 1.80 1.55 1sj6A20 ARG 51 HG2 -0.11 -0.04 -0.05 -0.04 1.67 1.43 1sj6A20 ARG 51 HG3 -0.07 0.22 0.05 -0.04 1.67 1.83 1sj6A20 ARG 51 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.08 1sj6A20 ARG 51 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.03 1sj6A20 ALA 52 H -0.06 0.17 -0.48 -0.55 8.40 7.48 1sj6A20 ALA 52 HA -0.05 0.03 0.33 -0.75 4.34 3.89 1sj6A20 ALA 52 HB3 -0.03 0.10 0.09 -0.04 1.41 1.54 1sj6A20 LEU 53 H -0.07 0.34 -0.35 -0.55 8.37 7.75 1sj6A20 LEU 53 HA -0.03 0.09 0.47 -0.75 4.35 4.12 1sj6A20 LEU 53 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 1sj6A20 LEU 53 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 1sj6A20 LEU 53 HG -0.01 0.00 0.04 -0.04 1.64 1.63 1sj6A20 LEU 53 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1sj6A20 LEU 53 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1sj6A20 ALA 54 H -0.16 0.12 -0.61 -0.55 8.40 7.19 1sj6A20 ALA 54 HA -0.59 -0.00 0.44 -0.75 4.34 3.44 1sj6A20 ALA 54 HB3 -0.32 -0.01 0.13 -0.04 1.41 1.17 1sj6A20 GLY 55 H -0.12 0.34 -0.39 -0.55 8.43 7.71 1sj6A20 GLY 55 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1sj6A20 GLY 55 HA3 -0.05 0.06 0.39 -0.51 4.01 3.89 1sj6A20 ASN 56 H -0.09 0.22 -0.18 -0.55 8.53 7.94 1sj6A20 ASN 56 HA -0.03 0.08 0.36 -0.75 4.76 4.41 1sj6A20 ASN 56 HB2 -0.02 -0.23 -0.01 -0.04 2.88 2.58 1sj6A20 ASN 56 HB3 -0.01 0.20 0.30 -0.04 2.79 3.23 1sj6A20 ASN 56 HD21 -0.10 -0.25 0.08 -0.04 7.03 6.72 1sj6A20 ASN 56 HD22 -0.23 0.08 -0.08 -0.04 7.74 7.47 1sj6A20 PRO 57 HA -0.05 0.12 0.50 -0.51 4.44 4.50 1sj6A20 PRO 57 HB2 -0.02 0.05 0.14 -0.04 2.28 2.40 1sj6A20 PRO 57 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 1sj6A20 PRO 57 HG2 -0.02 0.06 0.02 -0.04 2.03 2.05 1sj6A20 PRO 57 HG3 -0.03 0.05 0.01 -0.04 2.03 2.01 1sj6A20 PRO 57 HD2 -0.02 0.14 0.06 -0.04 3.68 3.82 1sj6A20 PRO 57 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 1sj6A20 LYS 58 H -0.03 0.04 -0.79 -0.55 8.42 7.09 1sj6A20 LYS 58 HA -0.01 0.22 0.88 -0.75 4.32 4.66 1sj6A20 LYS 58 HB2 -0.00 -0.02 -0.05 -0.04 1.87 1.76 1sj6A20 LYS 58 HB3 0.00 -0.00 0.06 -0.04 1.79 1.80 1sj6A20 LYS 58 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1sj6A20 LYS 58 HG3 -0.01 0.11 -0.15 -0.04 1.46 1.37 1sj6A20 LYS 58 HD2 -0.01 -0.11 -0.18 -0.04 1.69 1.35 1sj6A20 LYS 58 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1sj6A20 LYS 58 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1sj6A20 LYS 58 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1sj6A20 ALA 59 H -0.03 0.09 -0.10 -0.55 8.40 7.81 1sj6A20 ALA 59 HA 0.02 0.02 0.29 -0.75 4.34 3.91 1sj6A20 ALA 59 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1sj6A20 THR 60 H 0.01 0.23 0.10 -0.55 8.28 8.07 1sj6A20 THR 60 HA -0.01 0.17 0.53 -0.75 4.39 4.31 1sj6A20 THR 60 HB -0.01 -0.07 0.05 -0.04 4.32 4.26 1sj6A20 THR 60 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 1sj6A20 PRO 61 HA 0.05 0.04 0.18 -0.51 4.44 4.19 1sj6A20 PRO 61 HB2 0.02 0.06 -0.03 -0.04 2.28 2.30 1sj6A20 PRO 61 HB3 0.05 -0.16 -0.26 -0.04 2.02 1.61 1sj6A20 PRO 61 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.98 1sj6A20 PRO 61 HG3 0.01 0.04 -0.03 -0.04 2.03 2.02 1sj6A20 PRO 61 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1sj6A20 PRO 61 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 1sj6A20 PRO 62 HA 0.08 0.23 0.39 -0.51 4.44 4.64 1sj6A20 PRO 62 HB2 0.13 -0.22 0.26 -0.04 2.28 2.41 1sj6A20 PRO 62 HB3 0.09 0.12 0.07 -0.04 2.02 2.26 1sj6A20 PRO 62 HG2 -0.07 -0.00 0.02 -0.04 2.03 1.93 1sj6A20 PRO 62 HG3 -0.03 0.05 -0.07 -0.04 2.03 1.94 1sj6A20 PRO 62 HD2 0.02 0.03 -0.35 -0.04 3.68 3.34 1sj6A20 PRO 62 HD3 0.00 0.04 0.02 -0.04 3.65 3.66 1sj6A20 GLN 63 H 0.20 0.54 0.46 -0.55 8.47 9.13 1sj6A20 GLN 63 HA 0.23 0.07 1.08 -0.75 4.36 4.98 1sj6A20 GLN 63 HB2 0.18 -0.04 0.17 -0.04 2.15 2.42 1sj6A20 GLN 63 HB3 0.32 0.09 0.10 -0.04 2.02 2.49 1sj6A20 GLN 63 HG2 0.11 -0.03 -0.76 -0.04 2.40 1.67 1sj6A20 GLN 63 HG3 -0.04 0.00 -0.09 -0.04 2.39 2.22 1sj6A20 GLN 63 HE21 0.14 -0.02 0.04 -0.04 6.97 7.09 1sj6A20 GLN 63 HE22 0.23 -0.00 0.02 -0.04 7.69 7.89 1sj6A20 ILE 64 H 0.22 0.16 0.02 -0.55 8.25 8.10 1sj6A20 ILE 64 HA 0.17 0.20 0.92 -0.75 4.18 4.72 1sj6A20 ILE 64 HB 0.42 -0.04 -0.06 -0.04 1.89 2.17 1sj6A20 ILE 64 HG12 0.03 0.06 -0.11 -0.04 1.49 1.43 1sj6A20 ILE 64 HG13 0.05 -0.03 -0.19 -0.04 1.21 0.99 1sj6A20 ILE 64 HG23 0.13 0.01 -0.18 -0.04 0.93 0.85 1sj6A20 ILE 64 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.61 1sj6A20 VAL 65 H 0.11 0.57 0.35 -0.55 8.24 8.72 1sj6A20 VAL 65 HA 0.12 0.11 1.16 -0.75 4.13 4.77 1sj6A20 VAL 65 HB 0.08 -0.09 0.16 -0.04 2.12 2.23 1sj6A20 VAL 65 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1sj6A20 VAL 65 HG23 0.34 0.02 -0.16 -0.04 0.95 1.11 1sj6A20 ASN 66 H 0.01 0.40 0.19 -0.55 8.53 8.58 1sj6A20 ASN 66 HA -0.04 0.20 0.90 -0.75 4.76 5.06 1sj6A20 ASN 66 HB2 -0.15 -0.02 0.10 -0.04 2.88 2.78 1sj6A20 ASN 66 HB3 -0.07 -0.02 0.26 -0.04 2.79 2.92 1sj6A20 ASN 66 HD21 -0.12 -0.09 -0.00 -0.04 7.03 6.78 1sj6A20 ASN 66 HD22 -0.10 0.10 -0.01 -0.04 7.74 7.69 1sj6A20 GLY 67 H 0.01 0.28 -0.03 -0.55 8.43 8.15 1sj6A20 GLY 67 HA2 0.01 0.07 0.42 -0.51 4.01 3.99 1sj6A20 GLY 67 HA3 0.00 0.17 0.73 -0.51 4.01 4.41 1sj6A20 ASP 68 H 0.02 0.38 -0.10 -0.55 8.40 8.15 1sj6A20 ASP 68 HA 0.05 0.11 0.49 -0.75 4.63 4.52 1sj6A20 ASP 68 HB2 0.03 -0.01 0.19 -0.04 2.71 2.87 1sj6A20 ASP 68 HB3 0.02 0.09 -0.09 -0.04 2.70 2.68 1sj6A20 GLN 69 H 0.05 0.08 -0.06 -0.55 8.47 7.99 1sj6A20 GLN 69 HA 0.08 0.22 0.74 -0.75 4.36 4.65 1sj6A20 GLN 69 HB2 0.02 -0.02 -0.09 -0.04 2.15 2.02 1sj6A20 GLN 69 HB3 0.04 0.07 -0.10 -0.04 2.02 1.98 1sj6A20 GLN 69 HG2 0.05 0.05 0.18 -0.04 2.40 2.63 1sj6A20 GLN 69 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 1sj6A20 GLN 69 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1sj6A20 GLN 69 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 1sj6A20 TYR 70 H 0.18 0.22 0.12 -0.55 8.29 8.26 1sj6A20 TYR 70 HA 0.07 0.07 0.67 -0.75 4.56 4.61 1sj6A20 TYR 70 HB2 0.03 0.10 0.11 -0.04 3.06 3.26 1sj6A20 TYR 70 HB3 0.03 0.02 0.22 -0.04 2.98 3.21 1sj6A20 TYR 70 HD2 0.06 0.00 0.05 -0.04 7.15 7.21 1sj6A20 TYR 70 HE2 0.05 -0.00 0.05 -0.04 6.85 6.91 1sj6A20 CYS 71 H 0.01 0.29 0.46 -0.55 8.50 8.71 1sj6A20 CYS 71 HA -0.17 0.13 0.59 -0.75 4.58 4.37 1sj6A20 CYS 71 HB2 -0.15 -0.17 0.07 -0.04 2.97 2.68 1sj6A20 CYS 71 HB3 -0.15 0.01 -0.06 -0.04 2.97 2.73 1sj6A20 GLY 72 H -0.24 0.38 0.20 -0.55 8.43 8.22 1sj6A20 GLY 72 HA2 -0.45 0.10 0.28 -0.51 4.01 3.43 1sj6A20 GLY 72 HA3 0.19 0.02 0.55 -0.51 4.01 4.25 1sj6A20 ASP 73 H 0.01 0.11 0.21 -0.55 8.40 8.18 1sj6A20 ASP 73 HA 0.14 0.07 0.66 -0.75 4.63 4.75 1sj6A20 ASP 73 HB2 0.16 0.19 0.38 -0.04 2.71 3.40 1sj6A20 ASP 73 HB3 0.26 0.19 -0.04 -0.04 2.70 3.06 1sj6A20 TYR 74 H 0.18 0.49 0.25 -0.55 8.29 8.65 1sj6A20 TYR 74 HA -0.04 0.07 0.41 -0.75 4.56 4.25 1sj6A20 TYR 74 HB2 -0.02 0.06 0.17 -0.04 3.06 3.24 1sj6A20 TYR 74 HB3 0.01 -0.03 0.18 -0.04 2.98 3.09 1sj6A20 TYR 74 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.09 1sj6A20 TYR 74 HE2 0.01 0.03 0.00 -0.04 6.85 6.84 1sj6A20 GLU 75 H 0.18 0.13 -0.06 -0.55 8.60 8.31 1sj6A20 GLU 75 HA 0.01 0.09 0.32 -0.75 4.29 3.96 1sj6A20 GLU 75 HB2 0.11 -0.00 0.10 -0.04 2.09 2.25 1sj6A20 GLU 75 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 1sj6A20 GLU 75 HG2 0.06 0.00 0.03 -0.04 2.34 2.38 1sj6A20 GLU 75 HG3 0.08 0.03 0.00 -0.04 2.34 2.41 1sj6A20 LEU 76 H -0.02 0.02 -0.24 -0.55 8.37 7.59 1sj6A20 LEU 76 HA -0.07 0.12 0.33 -0.75 4.35 3.98 1sj6A20 LEU 76 HB2 -0.10 -0.20 0.21 -0.04 1.64 1.50 1sj6A20 LEU 76 HB3 -0.05 0.13 0.01 -0.04 1.64 1.69 1sj6A20 LEU 76 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1sj6A20 LEU 76 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 1sj6A20 LEU 76 HD23 0.03 0.06 0.06 -0.04 0.89 1.00 1sj6A20 PHE 77 H -0.24 0.45 0.01 -0.55 8.34 8.00 1sj6A20 PHE 77 HA -0.73 0.03 0.33 -0.75 4.62 3.49 1sj6A20 PHE 77 HB2 -0.75 0.01 0.06 -0.04 3.15 2.43 1sj6A20 PHE 77 HB3 -0.37 0.06 0.15 -0.04 3.06 2.86 1sj6A20 PHE 77 HD2 -0.33 0.05 -0.17 -0.04 7.28 6.79 1sj6A20 PHE 77 HE2 -0.11 0.03 -0.08 -0.04 7.38 7.18 1sj6A20 PHE 77 HZ -0.08 -0.00 -0.05 -0.04 7.32 7.14 1sj6A20 VAL 78 H -0.15 0.80 -0.07 -0.55 8.24 8.27 1sj6A20 VAL 78 HA -0.18 -0.03 0.46 -0.75 4.13 3.63 1sj6A20 VAL 78 HB -0.44 0.09 0.05 -0.04 2.12 1.77 1sj6A20 VAL 78 HG13 -0.19 -0.02 -0.00 -0.04 0.97 0.72 1sj6A20 VAL 78 HG23 -1.31 -0.08 0.03 -0.04 0.95 -0.45 1sj6A20 GLU 79 H -0.18 0.51 -0.34 -0.55 8.60 8.05 1sj6A20 GLU 79 HA -0.10 0.01 0.55 -0.75 4.29 3.99 1sj6A20 GLU 79 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.08 1sj6A20 GLU 79 HB3 -0.09 0.03 0.16 -0.04 1.99 2.06 1sj6A20 GLU 79 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1sj6A20 GLU 79 HG3 -0.05 -0.05 0.20 -0.04 2.34 2.39 1sj6A20 ALA 80 H -0.26 0.38 -0.58 -0.55 8.40 7.39 1sj6A20 ALA 80 HA -0.12 0.17 0.76 -0.75 4.34 4.40 1sj6A20 ALA 80 HB3 -0.25 0.03 -0.17 -0.04 1.41 0.98 1sj6A20 VAL 81 H -0.36 0.53 0.15 -0.55 8.24 8.02 1sj6A20 VAL 81 HA -0.18 -0.07 0.41 -0.75 4.13 3.53 1sj6A20 VAL 81 HB -0.18 0.11 0.08 -0.04 2.12 2.09 1sj6A20 VAL 81 HG13 -0.11 0.01 0.01 -0.04 0.97 0.84 1sj6A20 VAL 81 HG23 -0.49 -0.01 0.08 -0.04 0.95 0.50 1sj6A20 GLU 82 H -0.13 0.23 -0.49 -0.55 8.60 7.66 1sj6A20 GLU 82 HA -0.06 0.06 0.36 -0.75 4.29 3.90 1sj6A20 GLU 82 HB2 -0.05 0.01 -0.03 -0.04 2.09 1.98 1sj6A20 GLU 82 HB3 -0.07 0.05 0.09 -0.04 1.99 2.02 1sj6A20 GLU 82 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.23 1sj6A20 GLU 82 HG3 -0.10 -0.27 -0.51 -0.04 2.34 1.42 1sj6A20 GLN 83 H -0.08 0.22 -0.25 -0.55 8.47 7.82 1sj6A20 GLN 83 HA -0.04 0.20 0.76 -0.75 4.36 4.53 1sj6A20 GLN 83 HB2 -0.04 0.02 0.08 -0.04 2.15 2.16 1sj6A20 GLN 83 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 1sj6A20 GLN 83 HG2 -0.03 0.00 0.12 -0.04 2.40 2.45 1sj6A20 GLN 83 HG3 -0.03 0.02 0.05 -0.04 2.39 2.39 1sj6A20 GLN 83 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.91 1sj6A20 GLN 83 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1sj6A20 ASN 84 H -0.08 0.23 -0.52 -0.55 8.53 7.62 1sj6A20 ASN 84 HA -0.07 0.00 0.32 -0.75 4.76 4.25 1sj6A20 ASN 84 HB2 -0.04 0.20 0.31 -0.04 2.88 3.31 1sj6A20 ASN 84 HB3 -0.04 -0.08 0.18 -0.04 2.79 2.80 1sj6A20 ASN 84 HD21 -0.03 0.30 -0.23 -0.04 7.03 7.02 1sj6A20 ASN 84 HD22 -0.03 -0.02 -0.14 -0.04 7.74 7.51 1sj6A20 THR 85 H -0.08 0.66 -0.07 -0.55 8.28 8.23 1sj6A20 THR 85 HA -0.04 0.17 0.58 -0.75 4.39 4.34 1sj6A20 THR 85 HB -0.04 -0.03 -0.06 -0.04 4.32 4.14 1sj6A20 THR 85 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1sj6A20 LEU 86 H -0.15 0.20 -0.69 -0.55 8.37 7.19 1sj6A20 LEU 86 HA -0.27 0.08 0.24 -0.75 4.35 3.64 1sj6A20 LEU 86 HB2 -0.30 -0.04 -0.03 -0.04 1.64 1.23 1sj6A20 LEU 86 HB3 -0.17 0.05 -0.09 -0.04 1.64 1.39 1sj6A20 LEU 86 HG -0.46 0.05 -0.03 -0.04 1.64 1.16 1sj6A20 LEU 86 HD13 -0.10 0.01 -0.22 -0.04 0.93 0.58 1sj6A20 LEU 86 HD23 -1.40 0.01 0.05 -0.04 0.89 -0.49 1sj6A20 GLN 87 H -0.06 0.21 -0.61 -0.55 8.47 7.47 1sj6A20 GLN 87 HA -0.00 -0.05 0.46 -0.75 4.36 4.01 1sj6A20 GLN 87 HB2 -0.02 0.08 0.06 -0.04 2.15 2.22 1sj6A20 GLN 87 HB3 -0.02 0.13 0.07 -0.04 2.02 2.16 1sj6A20 GLN 87 HG2 -0.01 0.03 -0.29 -0.04 2.40 2.08 1sj6A20 GLN 87 HG3 -0.00 -0.15 -0.03 -0.04 2.39 2.16 1sj6A20 GLN 87 HE21 -0.00 -0.13 -0.11 -0.04 6.97 6.69 1sj6A20 GLN 87 HE22 -0.01 0.10 -0.06 -0.04 7.69 7.69 1sj6A20 GLU 88 H -0.01 0.30 -0.03 -0.55 8.60 8.32 1sj6A20 GLU 88 HA 0.00 -0.02 0.27 -0.75 4.29 3.79 1sj6A20 GLU 88 HB2 0.01 0.16 0.12 -0.04 2.09 2.33 1sj6A20 GLU 88 HB3 0.02 0.02 -0.04 -0.04 1.99 1.95 1sj6A20 GLU 88 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 1sj6A20 GLU 88 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.33 1sj6A20 PHE 89 H 0.11 0.18 -0.93 -0.55 8.34 7.15 1sj6A20 PHE 89 HA -0.03 0.18 0.75 -0.75 4.62 4.77 1sj6A20 PHE 89 HB2 -0.06 -0.04 -0.12 -0.04 3.15 2.89 1sj6A20 PHE 89 HB3 -0.09 0.06 -0.00 -0.04 3.06 2.98 1sj6A20 PHE 89 HD2 0.01 0.07 -0.31 -0.04 7.28 7.01 1sj6A20 PHE 89 HE2 0.02 0.01 -0.25 -0.04 7.38 7.13 1sj6A20 PHE 89 HZ 0.01 -0.10 -0.20 -0.04 7.32 6.99 1sj6A20 LEU 90 H 0.12 0.28 0.17 -0.55 8.37 8.39 1sj6A20 LEU 90 HA 0.13 0.11 0.72 -0.75 4.35 4.56 1sj6A20 LEU 90 HB2 0.07 0.11 0.09 -0.04 1.64 1.86 1sj6A20 LEU 90 HB3 0.05 -0.06 0.10 -0.04 1.64 1.69 1sj6A20 LEU 90 HG 0.25 -0.03 -0.06 -0.04 1.64 1.75 1sj6A20 LEU 90 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1sj6A20 LEU 90 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1sj6A20 LYS 91 H 0.02 0.02 0.24 -0.55 8.42 8.14 1sj6A20 LYS 91 HA -0.00 0.21 0.58 -0.75 4.32 4.36 1sj6A20 LYS 91 HB2 0.00 -0.13 -0.00 -0.04 1.87 1.69 1sj6A20 LYS 91 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 1sj6A20 LYS 91 HG2 0.01 -0.09 0.06 -0.04 1.46 1.40 1sj6A20 LYS 91 HG3 0.01 0.02 0.00 -0.04 1.46 1.44 1sj6A20 LYS 91 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 1sj6A20 LYS 91 HD3 0.02 0.00 -0.08 -0.04 1.68 1.58 1sj6A20 LYS 91 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1sj6A20 LYS 91 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1sj6A20 LEU 92 H -0.00 0.74 -0.25 -0.55 8.37 8.31 1sj6A20 LEU 92 HA -0.01 0.01 0.19 -0.75 4.35 3.78 1sj6A20 LEU 92 HB2 -0.03 0.11 -0.37 -0.04 1.64 1.31 1sj6A20 LEU 92 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1sj6A20 LEU 92 HG -0.06 0.17 0.05 -0.04 1.64 1.75 1sj6A20 LEU 92 HD13 -0.09 0.05 -0.72 -0.04 0.93 0.14 1sj6A20 LEU 92 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.66 1sj6A20 ALA 93 H -0.01 -0.08 -0.61 -0.55 8.40 7.16 1sj6A20 ALA 93 HA -0.01 -0.08 0.16 -0.75 4.34 3.66 1sj6A20 ALA 93 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.29 1sj6A20 LEU 94 H -0.01 0.61 -0.61 -0.55 8.37 7.81 1sj6A20 LEU 94 HA -0.01 0.06 0.33 -0.75 4.35 3.97 1sj6A20 LEU 94 HB2 -0.00 0.10 -0.07 -0.04 1.64 1.62 1sj6A20 LEU 94 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 1sj6A20 LEU 94 HG -0.00 -0.11 -0.17 -0.04 1.64 1.31 1sj6A20 LEU 94 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1sj6A20 LEU 94 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 1sj6A20 GLU 95 H -0.01 0.31 0.35 -0.55 8.60 8.71 1sj6A20 GLU 95 HA -0.01 0.06 0.25 -0.75 4.29 3.84 1sj6A20 GLU 95 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1sj6A20 GLU 95 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1sj6A20 GLU 95 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 1sj6A20 GLU 95 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32