============================================================================= 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 1.538 7.109 -0.351 -99.200 -91.000 TYR 35 0.840 5.862 -2.521 4.144 -99.200 -91.000 TYR 70 0.840 -2.223 4.258 -8.205 -99.200 -91.000 TYR 74 0.840 -7.674 -5.241 0.715 -99.200 -91.000 PHE 77 1.000 -0.315 -7.099 -0.325 -99.200 -91.000 PHE 89 1.000 1.191 -4.150 -6.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sj6A3 MET 1 HA 0.00 -0.07 0.19 -0.75 4.52 3.89 1sj6A3 MET 1 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 1sj6A3 MET 1 HB3 0.01 0.10 -0.02 -0.04 2.03 2.07 1sj6A3 MET 1 HG2 0.00 -0.02 0.06 -0.04 2.63 2.63 1sj6A3 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.54 1sj6A3 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1sj6A3 SER 2 H 0.00 0.07 0.11 -0.55 8.46 8.09 1sj6A3 SER 2 HA 0.00 0.15 0.75 -0.75 4.49 4.64 1sj6A3 SER 2 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 1sj6A3 SER 2 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 1sj6A3 GLY 3 H 0.01 0.16 0.18 -0.55 8.43 8.24 1sj6A3 GLY 3 HA2 0.02 0.21 0.87 -0.51 4.01 4.60 1sj6A3 GLY 3 HA3 0.02 0.05 0.27 -0.51 4.01 3.83 1sj6A3 LEU 4 H 0.06 0.19 0.20 -0.55 8.37 8.27 1sj6A3 LEU 4 HA 0.04 0.21 1.13 -0.75 4.35 4.97 1sj6A3 LEU 4 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1sj6A3 LEU 4 HB3 0.12 -0.07 0.10 -0.04 1.64 1.76 1sj6A3 LEU 4 HG 0.02 0.07 0.06 -0.04 1.64 1.76 1sj6A3 LEU 4 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1sj6A3 LEU 4 HD23 0.11 -0.03 -0.14 -0.04 0.89 0.78 1sj6A3 ARG 5 H 0.04 0.68 0.33 -0.55 8.46 8.96 1sj6A3 ARG 5 HA 0.00 0.13 0.94 -0.75 4.34 4.66 1sj6A3 ARG 5 HB2 -0.18 -0.04 -0.02 -0.04 1.90 1.62 1sj6A3 ARG 5 HB3 -0.04 0.03 -0.09 -0.04 1.80 1.65 1sj6A3 ARG 5 HG2 0.03 0.04 0.13 -0.04 1.67 1.82 1sj6A3 ARG 5 HG3 -0.03 -0.01 0.09 -0.04 1.67 1.67 1sj6A3 ARG 5 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1sj6A3 ARG 5 HD3 0.05 0.20 -0.02 -0.04 3.22 3.41 1sj6A3 VAL 6 H 0.11 0.38 0.10 -0.55 8.24 8.28 1sj6A3 VAL 6 HA 0.11 0.10 0.86 -0.75 4.13 4.44 1sj6A3 VAL 6 HB 0.28 0.03 0.05 -0.04 2.12 2.44 1sj6A3 VAL 6 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1sj6A3 VAL 6 HG23 0.16 -0.00 -0.07 -0.04 0.95 0.99 1sj6A3 TYR 7 H 0.24 0.77 0.32 -0.55 8.29 9.07 1sj6A3 TYR 7 HA 0.04 0.26 0.72 -0.75 4.56 4.83 1sj6A3 TYR 7 HB2 0.07 0.06 0.42 -0.04 3.06 3.57 1sj6A3 TYR 7 HB3 0.05 -0.03 0.23 -0.04 2.98 3.18 1sj6A3 TYR 7 HD2 0.06 0.08 0.12 -0.04 7.15 7.38 1sj6A3 TYR 7 HE2 0.05 -0.05 -0.05 -0.04 6.85 6.76 1sj6A3 SER 8 H 0.14 0.22 0.19 -0.55 8.46 8.46 1sj6A3 SER 8 HA 0.08 0.05 0.19 -0.75 4.49 4.05 1sj6A3 SER 8 HB2 0.04 0.10 -0.54 -0.04 3.95 3.52 1sj6A3 SER 8 HB3 0.03 -0.02 -0.24 -0.04 3.93 3.66 1sj6A3 THR 9 H 0.03 0.23 -0.01 -0.55 8.28 7.98 1sj6A3 THR 9 HA 0.03 0.04 0.98 -0.75 4.39 4.69 1sj6A3 THR 9 HB 0.02 0.05 -0.03 -0.04 4.32 4.32 1sj6A3 THR 9 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1sj6A3 SER 10 H 0.02 0.09 0.02 -0.55 8.46 8.05 1sj6A3 SER 10 HA 0.01 0.09 0.32 -0.75 4.49 4.15 1sj6A3 SER 10 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 1sj6A3 SER 10 HB3 0.00 0.09 -0.06 -0.04 3.93 3.93 1sj6A3 VAL 11 H 0.01 -0.01 -0.37 -0.55 8.24 7.32 1sj6A3 VAL 11 HA 0.00 0.20 0.86 -0.75 4.13 4.44 1sj6A3 VAL 11 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1sj6A3 VAL 11 HG13 0.00 0.01 -0.09 -0.04 0.97 0.84 1sj6A3 VAL 11 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.62 1sj6A3 THR 12 H 0.00 0.31 0.13 -0.55 8.28 8.17 1sj6A3 THR 12 HA 0.00 0.19 0.80 -0.75 4.39 4.63 1sj6A3 THR 12 HB 0.00 0.06 -0.16 -0.04 4.32 4.18 1sj6A3 THR 12 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1sj6A3 GLY 13 H -0.00 0.16 0.11 -0.55 8.43 8.15 1sj6A3 GLY 13 HA2 -0.00 0.28 0.91 -0.51 4.01 4.69 1sj6A3 GLY 13 HA3 -0.00 0.06 0.37 -0.51 4.01 3.92 1sj6A3 SER 14 H -0.01 0.05 -0.17 -0.55 8.46 7.79 1sj6A3 SER 14 HA -0.01 0.32 0.94 -0.75 4.49 4.98 1sj6A3 SER 14 HB2 -0.02 -0.21 0.07 -0.04 3.95 3.75 1sj6A3 SER 14 HB3 -0.02 0.00 0.20 -0.04 3.93 4.08 1sj6A3 ARG 15 H -0.02 0.15 0.23 -0.55 8.46 8.27 1sj6A3 ARG 15 HA -0.01 0.29 0.92 -0.75 4.34 4.77 1sj6A3 ARG 15 HB2 -0.01 0.00 0.09 -0.04 1.90 1.93 1sj6A3 ARG 15 HB3 -0.01 0.06 0.10 -0.04 1.80 1.91 1sj6A3 ARG 15 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 1sj6A3 ARG 15 HG3 -0.01 0.08 -0.17 -0.04 1.67 1.53 1sj6A3 ARG 15 HD2 -0.01 -0.17 -0.05 -0.04 3.22 2.95 1sj6A3 ARG 15 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1sj6A3 GLU 16 H -0.03 -0.08 0.18 -0.55 8.60 8.12 1sj6A3 GLU 16 HA -0.05 0.29 0.83 -0.75 4.29 4.62 1sj6A3 GLU 16 HB2 -0.05 0.00 0.07 -0.04 2.09 2.08 1sj6A3 GLU 16 HB3 -0.06 0.09 0.08 -0.04 1.99 2.06 1sj6A3 GLU 16 HG2 -0.03 0.09 -0.08 -0.04 2.34 2.28 1sj6A3 GLU 16 HG3 -0.02 -0.11 0.08 -0.04 2.34 2.24 1sj6A3 ILE 17 H -0.04 -0.02 0.03 -0.55 8.25 7.67 1sj6A3 ILE 17 HA -0.08 0.15 0.48 -0.75 4.18 3.98 1sj6A3 ILE 17 HB -0.02 -0.02 0.03 -0.04 1.89 1.83 1sj6A3 ILE 17 HG12 -0.04 0.09 0.05 -0.04 1.49 1.55 1sj6A3 ILE 17 HG13 -0.03 -0.13 0.11 -0.04 1.21 1.11 1sj6A3 ILE 17 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 1sj6A3 ILE 17 HD13 -0.01 0.04 0.04 -0.04 0.88 0.90 1sj6A3 LYS 18 H -0.03 0.08 -0.45 -0.55 8.42 7.46 1sj6A3 LYS 18 HA -0.01 0.10 0.34 -0.75 4.32 3.99 1sj6A3 LYS 18 HB2 -0.02 0.02 -0.07 -0.04 1.87 1.77 1sj6A3 LYS 18 HB3 -0.01 0.07 -0.10 -0.04 1.79 1.72 1sj6A3 LYS 18 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1sj6A3 LYS 18 HG3 -0.01 -0.13 -0.04 -0.04 1.46 1.24 1sj6A3 LYS 18 HD2 -0.01 0.24 0.07 -0.04 1.69 1.95 1sj6A3 LYS 18 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1sj6A3 LYS 18 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1sj6A3 LYS 18 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1sj6A3 SER 19 H -0.05 0.13 -0.61 -0.55 8.46 7.38 1sj6A3 SER 19 HA -0.00 0.11 0.45 -0.75 4.49 4.30 1sj6A3 SER 19 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 1sj6A3 SER 19 HB3 -0.08 0.11 0.04 -0.04 3.93 3.96 1sj6A3 GLN 20 H -0.12 0.22 -0.35 -0.55 8.47 7.68 1sj6A3 GLN 20 HA -0.36 0.08 0.46 -0.75 4.36 3.79 1sj6A3 GLN 20 HB2 -0.11 0.03 0.23 -0.04 2.15 2.25 1sj6A3 GLN 20 HB3 -0.32 -0.05 0.10 -0.04 2.02 1.71 1sj6A3 GLN 20 HG2 -0.20 0.10 0.28 -0.04 2.40 2.54 1sj6A3 GLN 20 HG3 -0.26 -0.04 0.07 -0.04 2.39 2.13 1sj6A3 GLN 20 HE21 -0.21 0.01 -0.07 -0.04 6.97 6.66 1sj6A3 GLN 20 HE22 -0.29 -0.01 -0.01 -0.04 7.69 7.34 1sj6A3 GLN 21 H -0.02 0.41 0.02 -0.55 8.47 8.34 1sj6A3 GLN 21 HA 0.02 0.03 0.36 -0.75 4.36 4.02 1sj6A3 GLN 21 HB2 0.02 0.03 -0.02 -0.04 2.15 2.14 1sj6A3 GLN 21 HB3 0.02 -0.08 0.09 -0.04 2.02 2.00 1sj6A3 GLN 21 HG2 -0.01 0.12 0.11 -0.04 2.40 2.58 1sj6A3 GLN 21 HG3 0.00 0.16 -0.02 -0.04 2.39 2.49 1sj6A3 GLN 21 HE21 -0.00 -0.13 -0.10 -0.04 6.97 6.69 1sj6A3 GLN 21 HE22 0.00 0.22 -0.03 -0.04 7.69 7.85 1sj6A3 SER 22 H 0.02 0.21 -0.63 -0.55 8.46 7.51 1sj6A3 SER 22 HA 0.02 0.06 0.40 -0.75 4.49 4.22 1sj6A3 SER 22 HB2 0.01 0.21 0.13 -0.04 3.95 4.26 1sj6A3 SER 22 HB3 0.03 0.01 0.15 -0.04 3.93 4.07 1sj6A3 GLU 23 H 0.09 0.60 -0.04 -0.55 8.60 8.70 1sj6A3 GLU 23 HA 0.07 0.04 0.42 -0.75 4.29 4.06 1sj6A3 GLU 23 HB2 0.21 0.23 0.24 -0.04 2.09 2.73 1sj6A3 GLU 23 HB3 0.26 -0.02 0.09 -0.04 1.99 2.28 1sj6A3 GLU 23 HG2 0.15 -0.01 0.03 -0.04 2.34 2.47 1sj6A3 GLU 23 HG3 0.09 -0.03 0.00 -0.04 2.34 2.36 1sj6A3 VAL 24 H 0.06 0.57 -0.13 -0.55 8.24 8.19 1sj6A3 VAL 24 HA -0.48 0.02 0.35 -0.75 4.13 3.27 1sj6A3 VAL 24 HB -0.14 0.06 0.03 -0.04 2.12 2.03 1sj6A3 VAL 24 HG13 -0.78 -0.02 -0.11 -0.04 0.97 0.02 1sj6A3 VAL 24 HG23 -0.05 -0.04 -0.02 -0.04 0.95 0.80 1sj6A3 THR 25 H -0.03 0.50 -0.26 -0.55 8.28 7.94 1sj6A3 THR 25 HA 0.04 0.01 0.44 -0.75 4.39 4.12 1sj6A3 THR 25 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 1sj6A3 THR 25 HG23 0.05 -0.05 -0.02 -0.04 1.22 1.16 1sj6A3 ARG 26 H 0.02 0.46 -0.35 -0.55 8.46 8.03 1sj6A3 ARG 26 HA 0.04 0.00 0.40 -0.75 4.34 4.02 1sj6A3 ARG 26 HB2 0.04 0.19 0.18 -0.04 1.90 2.26 1sj6A3 ARG 26 HB3 0.05 0.04 0.13 -0.04 1.80 1.97 1sj6A3 ARG 26 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.61 1sj6A3 ARG 26 HG3 0.03 -0.04 0.06 -0.04 1.67 1.69 1sj6A3 ARG 26 HD2 0.03 0.04 -0.07 -0.04 3.22 3.18 1sj6A3 ARG 26 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1sj6A3 ILE 27 H 0.07 0.45 -0.12 -0.55 8.25 8.10 1sj6A3 ILE 27 HA 0.05 0.07 0.45 -0.75 4.18 4.00 1sj6A3 ILE 27 HB 0.32 0.06 0.07 -0.04 1.89 2.30 1sj6A3 ILE 27 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 1sj6A3 ILE 27 HG13 0.12 0.17 0.10 -0.04 1.21 1.56 1sj6A3 ILE 27 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 1sj6A3 ILE 27 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 1sj6A3 LEU 28 H 0.04 0.37 -0.18 -0.55 8.37 8.06 1sj6A3 LEU 28 HA -0.01 0.03 0.37 -0.75 4.35 3.99 1sj6A3 LEU 28 HB2 0.03 0.03 0.14 -0.04 1.64 1.80 1sj6A3 LEU 28 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.35 1sj6A3 LEU 28 HG -0.09 0.07 0.07 -0.04 1.64 1.65 1sj6A3 LEU 28 HD13 -0.40 -0.05 -0.16 -0.04 0.93 0.28 1sj6A3 LEU 28 HD23 -0.43 -0.02 -0.05 -0.04 0.89 0.36 1sj6A3 ASP 29 H 0.07 0.80 -0.10 -0.55 8.40 8.63 1sj6A3 ASP 29 HA 0.10 0.04 0.46 -0.75 4.63 4.47 1sj6A3 ASP 29 HB2 0.05 0.19 0.20 -0.04 2.71 3.11 1sj6A3 ASP 29 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 1sj6A3 GLY 30 H 0.04 0.56 -0.03 -0.55 8.43 8.45 1sj6A3 GLY 30 HA2 0.03 0.01 0.40 -0.51 4.01 3.93 1sj6A3 GLY 30 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1sj6A3 LYS 31 H 0.04 0.33 -0.59 -0.55 8.42 7.64 1sj6A3 LYS 31 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1sj6A3 LYS 31 HB2 0.03 0.11 0.16 -0.04 1.87 2.13 1sj6A3 LYS 31 HB3 0.02 -0.10 0.01 -0.04 1.79 1.68 1sj6A3 LYS 31 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1sj6A3 LYS 31 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 1sj6A3 LYS 31 HD2 -0.01 -0.10 -0.08 -0.04 1.69 1.46 1sj6A3 LYS 31 HD3 0.03 -0.02 -0.22 -0.04 1.68 1.42 1sj6A3 LYS 31 HE2 -0.01 -0.09 -0.08 -0.04 2.99 2.76 1sj6A3 LYS 31 HE3 0.00 0.04 -0.05 -0.04 2.99 2.93 1sj6A3 ARG 32 H 0.04 0.44 -0.58 -0.55 8.46 7.81 1sj6A3 ARG 32 HA 0.04 0.06 0.35 -0.75 4.34 4.03 1sj6A3 ARG 32 HB2 0.02 0.19 0.00 -0.04 1.90 2.08 1sj6A3 ARG 32 HB3 0.03 -0.10 0.20 -0.04 1.80 1.89 1sj6A3 ARG 32 HG2 0.02 -0.09 0.02 -0.04 1.67 1.58 1sj6A3 ARG 32 HG3 0.02 0.15 -0.12 -0.04 1.67 1.69 1sj6A3 ARG 32 HD2 0.02 0.05 -0.13 -0.04 3.22 3.12 1sj6A3 ARG 32 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 1sj6A3 ILE 33 H 0.08 0.34 0.01 -0.55 8.25 8.14 1sj6A3 ILE 33 HA 0.06 0.14 0.57 -0.75 4.18 4.20 1sj6A3 ILE 33 HB 0.17 -0.02 0.02 -0.04 1.89 2.02 1sj6A3 ILE 33 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 1sj6A3 ILE 33 HG13 0.03 0.17 -0.04 -0.04 1.21 1.33 1sj6A3 ILE 33 HG23 0.09 -0.04 0.00 -0.04 0.93 0.94 1sj6A3 ILE 33 HD13 -0.07 -0.04 -0.02 -0.04 0.88 0.70 1sj6A3 GLN 34 H 0.10 0.14 0.09 -0.55 8.47 8.24 1sj6A3 GLN 34 HA 0.06 0.25 0.85 -0.75 4.36 4.76 1sj6A3 GLN 34 HB2 0.05 -0.02 0.16 -0.04 2.15 2.30 1sj6A3 GLN 34 HB3 0.03 -0.00 0.16 -0.04 2.02 2.17 1sj6A3 GLN 34 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1sj6A3 GLN 34 HG3 0.04 0.06 -0.31 -0.04 2.39 2.14 1sj6A3 GLN 34 HE21 0.05 -0.08 0.08 -0.04 6.97 6.98 1sj6A3 GLN 34 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 1sj6A3 TYR 35 H 0.37 0.10 -0.36 -0.55 8.29 7.86 1sj6A3 TYR 35 HA -0.00 0.14 0.79 -0.75 4.56 4.74 1sj6A3 TYR 35 HB2 0.01 0.05 0.17 -0.04 3.06 3.25 1sj6A3 TYR 35 HB3 0.02 -0.07 0.04 -0.04 2.98 2.93 1sj6A3 TYR 35 HD2 0.00 -0.05 -0.07 -0.04 7.15 7.00 1sj6A3 TYR 35 HE2 -0.01 -0.06 -0.10 -0.04 6.85 6.63 1sj6A3 GLN 36 H -0.02 0.28 0.28 -0.55 8.47 8.46 1sj6A3 GLN 36 HA -0.30 0.22 0.78 -0.75 4.36 4.32 1sj6A3 GLN 36 HB2 -0.13 -0.11 0.11 -0.04 2.15 1.99 1sj6A3 GLN 36 HB3 -0.09 0.07 0.05 -0.04 2.02 2.00 1sj6A3 GLN 36 HG2 -0.05 -0.02 0.14 -0.04 2.40 2.43 1sj6A3 GLN 36 HG3 -0.08 -0.05 -0.05 -0.04 2.39 2.18 1sj6A3 GLN 36 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1sj6A3 GLN 36 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1sj6A3 LEU 37 H -0.19 0.19 0.07 -0.55 8.37 7.90 1sj6A3 LEU 37 HA -0.12 0.24 0.90 -0.75 4.35 4.62 1sj6A3 LEU 37 HB2 -0.26 0.06 -0.22 -0.04 1.64 1.18 1sj6A3 LEU 37 HB3 -0.12 -0.06 0.13 -0.04 1.64 1.55 1sj6A3 LEU 37 HG -0.03 0.10 -0.25 -0.04 1.64 1.42 1sj6A3 LEU 37 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 1sj6A3 LEU 37 HD23 -0.02 -0.04 -0.14 -0.04 0.89 0.65 1sj6A3 VAL 38 H -0.23 0.40 -0.02 -0.55 8.24 7.84 1sj6A3 VAL 38 HA -0.15 0.09 0.56 -0.75 4.13 3.87 1sj6A3 VAL 38 HB -0.55 -0.02 0.02 -0.04 2.12 1.53 1sj6A3 VAL 38 HG13 -0.22 0.00 -0.07 -0.04 0.97 0.64 1sj6A3 VAL 38 HG23 -1.28 -0.03 -0.32 -0.04 0.95 -0.72 1sj6A3 ASP 39 H -0.05 0.48 0.19 -0.55 8.40 8.47 1sj6A3 ASP 39 HA 0.07 0.02 0.75 -0.75 4.63 4.72 1sj6A3 ASP 39 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1sj6A3 ASP 39 HB3 0.02 -0.22 0.01 -0.04 2.70 2.47 1sj6A3 ILE 40 H 0.17 0.35 0.37 -0.55 8.25 8.59 1sj6A3 ILE 40 HA 0.11 0.03 0.39 -0.75 4.18 3.96 1sj6A3 ILE 40 HB 0.06 -0.08 -0.25 -0.04 1.89 1.58 1sj6A3 ILE 40 HG12 0.11 0.07 0.10 -0.04 1.49 1.72 1sj6A3 ILE 40 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 1sj6A3 ILE 40 HG23 0.20 0.10 -0.05 -0.04 0.93 1.13 1sj6A3 ILE 40 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1sj6A3 SER 41 H 0.05 0.10 -0.21 -0.55 8.46 7.85 1sj6A3 SER 41 HA 0.02 0.13 0.33 -0.75 4.49 4.22 1sj6A3 SER 41 HB2 0.02 -0.09 0.21 -0.04 3.95 4.05 1sj6A3 SER 41 HB3 0.02 -0.05 0.07 -0.04 3.93 3.92 1sj6A3 GLN 42 H 0.03 0.23 -0.47 -0.55 8.47 7.70 1sj6A3 GLN 42 HA 0.01 0.04 0.38 -0.75 4.36 4.04 1sj6A3 GLN 42 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 1sj6A3 GLN 42 HB3 0.02 -0.06 0.19 -0.04 2.02 2.12 1sj6A3 GLN 42 HG2 0.01 -0.01 -0.19 -0.04 2.40 2.17 1sj6A3 GLN 42 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1sj6A3 GLN 42 HE21 -0.01 -0.01 0.06 -0.04 6.97 6.97 1sj6A3 GLN 42 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1sj6A3 ASP 43 H 0.03 0.11 0.03 -0.55 8.40 8.01 1sj6A3 ASP 43 HA 0.01 0.25 0.92 -0.75 4.63 5.06 1sj6A3 ASP 43 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 1sj6A3 ASP 43 HB3 0.02 -0.14 0.10 -0.04 2.70 2.64 1sj6A3 ASN 44 H 0.01 0.21 0.18 -0.55 8.53 8.39 1sj6A3 ASN 44 HA 0.01 0.19 0.50 -0.75 4.76 4.70 1sj6A3 ASN 44 HB2 0.01 -0.00 0.15 -0.04 2.88 2.99 1sj6A3 ASN 44 HB3 0.00 0.02 0.04 -0.04 2.79 2.82 1sj6A3 ASN 44 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1sj6A3 ASN 44 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1sj6A3 ALA 45 H 0.01 0.06 -0.19 -0.55 8.40 7.74 1sj6A3 ALA 45 HA 0.01 0.15 0.48 -0.75 4.34 4.22 1sj6A3 ALA 45 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1sj6A3 LEU 46 H 0.03 0.13 -0.24 -0.55 8.37 7.74 1sj6A3 LEU 46 HA 0.06 0.09 0.35 -0.75 4.35 4.10 1sj6A3 LEU 46 HB2 0.06 0.27 0.19 -0.04 1.64 2.12 1sj6A3 LEU 46 HB3 0.14 -0.02 0.01 -0.04 1.64 1.73 1sj6A3 LEU 46 HG 0.06 -0.05 -0.00 -0.04 1.64 1.61 1sj6A3 LEU 46 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 1sj6A3 LEU 46 HD23 0.16 0.02 -0.08 -0.04 0.89 0.95 1sj6A3 ARG 47 H 0.02 0.25 -0.50 -0.55 8.46 7.68 1sj6A3 ARG 47 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1sj6A3 ARG 47 HB2 0.01 0.20 0.13 -0.04 1.90 2.20 1sj6A3 ARG 47 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 1sj6A3 ARG 47 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1sj6A3 ARG 47 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.48 1sj6A3 ARG 47 HD2 0.02 0.21 -0.07 -0.04 3.22 3.33 1sj6A3 ARG 47 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1sj6A3 ASP 48 H -0.00 0.35 -0.11 -0.55 8.40 8.09 1sj6A3 ASP 48 HA -0.02 0.10 0.58 -0.75 4.63 4.53 1sj6A3 ASP 48 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 1sj6A3 ASP 48 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1sj6A3 GLU 49 H -0.01 0.10 -0.81 -0.55 8.60 7.33 1sj6A3 GLU 49 HA -0.01 0.15 0.78 -0.75 4.29 4.46 1sj6A3 GLU 49 HB2 0.01 0.10 -0.04 -0.04 2.09 2.13 1sj6A3 GLU 49 HB3 0.03 -0.03 0.08 -0.04 1.99 2.02 1sj6A3 GLU 49 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 1sj6A3 GLU 49 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1sj6A3 MET 50 H -0.07 0.39 -0.05 -0.55 8.47 8.20 1sj6A3 MET 50 HA -0.22 0.12 0.64 -0.75 4.52 4.31 1sj6A3 MET 50 HB2 -0.30 0.12 0.16 -0.04 2.15 2.08 1sj6A3 MET 50 HB3 -0.22 0.02 0.05 -0.04 2.03 1.85 1sj6A3 MET 50 HG2 -0.62 -0.04 0.05 -0.04 2.63 1.99 1sj6A3 MET 50 HG3 -2.22 0.01 0.03 -0.04 2.56 0.34 1sj6A3 MET 50 HE3 -0.10 -0.02 -0.33 -0.04 2.10 1.60 1sj6A3 ARG 51 H -0.08 0.35 -0.06 -0.55 8.46 8.12 1sj6A3 ARG 51 HA -0.09 0.16 0.36 -0.75 4.34 4.02 1sj6A3 ARG 51 HB2 -0.05 0.08 0.12 -0.04 1.90 2.01 1sj6A3 ARG 51 HB3 -0.05 -0.05 -0.10 -0.04 1.80 1.56 1sj6A3 ARG 51 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1sj6A3 ARG 51 HG3 -0.04 -0.08 0.04 -0.04 1.67 1.55 1sj6A3 ARG 51 HD2 -0.07 -0.12 -0.09 -0.04 3.22 2.91 1sj6A3 ARG 51 HD3 -0.04 0.19 0.04 -0.04 3.22 3.38 1sj6A3 ALA 52 H -0.07 0.10 -0.69 -0.55 8.40 7.19 1sj6A3 ALA 52 HA -0.07 0.09 0.53 -0.75 4.34 4.14 1sj6A3 ALA 52 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 1sj6A3 LEU 53 H -0.07 0.28 -0.19 -0.55 8.37 7.84 1sj6A3 LEU 53 HA -0.05 0.05 0.37 -0.75 4.35 3.97 1sj6A3 LEU 53 HB2 -0.07 0.04 0.20 -0.04 1.64 1.78 1sj6A3 LEU 53 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1sj6A3 LEU 53 HG -0.01 0.04 0.12 -0.04 1.64 1.74 1sj6A3 LEU 53 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1sj6A3 LEU 53 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88 1sj6A3 ALA 54 H -0.18 0.37 -0.55 -0.55 8.40 7.49 1sj6A3 ALA 54 HA -0.78 0.09 0.59 -0.75 4.34 3.48 1sj6A3 ALA 54 HB3 -0.33 0.02 0.05 -0.04 1.41 1.11 1sj6A3 GLY 55 H -0.19 0.45 -0.69 -0.55 8.43 7.46 1sj6A3 GLY 55 HA2 -0.11 0.03 0.31 -0.51 4.01 3.73 1sj6A3 GLY 55 HA3 -0.15 -0.01 0.34 -0.51 4.01 3.67 1sj6A3 ASN 56 H -0.12 0.48 -0.18 -0.55 8.53 8.17 1sj6A3 ASN 56 HA -0.05 0.04 0.42 -0.75 4.76 4.42 1sj6A3 ASN 56 HB2 -0.07 0.34 0.09 -0.04 2.88 3.21 1sj6A3 ASN 56 HB3 -0.08 -0.04 -0.07 -0.04 2.79 2.56 1sj6A3 ASN 56 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 1sj6A3 ASN 56 HD22 0.01 0.06 -0.29 -0.04 7.74 7.47 1sj6A3 PRO 57 HA -0.04 0.09 0.54 -0.51 4.44 4.51 1sj6A3 PRO 57 HB2 -0.02 0.03 0.13 -0.04 2.28 2.38 1sj6A3 PRO 57 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1sj6A3 PRO 57 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 1sj6A3 PRO 57 HG3 -0.03 0.05 -0.01 -0.04 2.03 1.99 1sj6A3 PRO 57 HD2 -0.03 0.11 0.06 -0.04 3.68 3.79 1sj6A3 PRO 57 HD3 -0.04 0.16 0.12 -0.04 3.65 3.85 1sj6A3 LYS 58 H -0.02 0.05 -0.71 -0.55 8.42 7.18 1sj6A3 LYS 58 HA -0.01 0.21 0.81 -0.75 4.32 4.57 1sj6A3 LYS 58 HB2 -0.01 0.02 -0.12 -0.04 1.87 1.72 1sj6A3 LYS 58 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 1sj6A3 LYS 58 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1sj6A3 LYS 58 HG3 -0.00 0.03 0.18 -0.04 1.46 1.63 1sj6A3 LYS 58 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1sj6A3 LYS 58 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1sj6A3 LYS 58 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1sj6A3 LYS 58 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1sj6A3 ALA 59 H -0.02 0.12 -0.10 -0.55 8.40 7.86 1sj6A3 ALA 59 HA 0.03 0.03 0.31 -0.75 4.34 3.97 1sj6A3 ALA 59 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1sj6A3 THR 60 H 0.05 0.18 0.09 -0.55 8.28 8.05 1sj6A3 THR 60 HA 0.01 0.23 0.79 -0.75 4.39 4.67 1sj6A3 THR 60 HB 0.00 -0.06 0.09 -0.04 4.32 4.32 1sj6A3 THR 60 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 1sj6A3 PRO 61 HA 0.06 0.06 0.19 -0.51 4.44 4.24 1sj6A3 PRO 61 HB2 0.03 0.00 0.00 -0.04 2.28 2.28 1sj6A3 PRO 61 HB3 0.05 -0.06 -0.34 -0.04 2.02 1.62 1sj6A3 PRO 61 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1sj6A3 PRO 61 HG3 0.02 0.07 -0.00 -0.04 2.03 2.08 1sj6A3 PRO 61 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 1sj6A3 PRO 61 HD3 0.01 0.21 0.15 -0.04 3.65 3.97 1sj6A3 PRO 62 HA 0.08 0.38 0.47 -0.51 4.44 4.86 1sj6A3 PRO 62 HB2 0.09 -0.09 0.12 -0.04 2.28 2.36 1sj6A3 PRO 62 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1sj6A3 PRO 62 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1sj6A3 PRO 62 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.03 1sj6A3 PRO 62 HD2 0.02 0.01 -0.20 -0.04 3.68 3.48 1sj6A3 PRO 62 HD3 0.02 0.05 0.09 -0.04 3.65 3.76 1sj6A3 GLN 63 H 0.18 0.56 0.41 -0.55 8.47 9.08 1sj6A3 GLN 63 HA 0.12 0.00 1.04 -0.75 4.36 4.77 1sj6A3 GLN 63 HB2 0.13 0.00 0.14 -0.04 2.15 2.38 1sj6A3 GLN 63 HB3 0.21 0.11 0.10 -0.04 2.02 2.40 1sj6A3 GLN 63 HG2 0.10 0.02 -0.60 -0.04 2.40 1.88 1sj6A3 GLN 63 HG3 0.10 -0.01 -0.04 -0.04 2.39 2.40 1sj6A3 GLN 63 HE21 0.11 -0.19 0.05 -0.04 6.97 6.90 1sj6A3 GLN 63 HE22 0.18 -0.03 0.03 -0.04 7.69 7.82 1sj6A3 ILE 64 H 0.14 0.14 -0.05 -0.55 8.25 7.92 1sj6A3 ILE 64 HA 0.18 0.06 0.70 -0.75 4.18 4.37 1sj6A3 ILE 64 HB 0.45 -0.07 -0.12 -0.04 1.89 2.11 1sj6A3 ILE 64 HG12 0.26 0.08 -0.11 -0.04 1.49 1.68 1sj6A3 ILE 64 HG13 0.09 -0.04 -0.18 -0.04 1.21 1.04 1sj6A3 ILE 64 HG23 0.21 0.02 -0.09 -0.04 0.93 1.04 1sj6A3 ILE 64 HD13 0.03 -0.03 -0.30 -0.04 0.88 0.54 1sj6A3 VAL 65 H 0.11 0.23 0.17 -0.55 8.24 8.20 1sj6A3 VAL 65 HA 0.06 -0.05 0.83 -0.75 4.13 4.22 1sj6A3 VAL 65 HB 0.18 0.12 0.12 -0.04 2.12 2.51 1sj6A3 VAL 65 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.89 1sj6A3 VAL 65 HG23 0.38 0.01 -0.17 -0.04 0.95 1.13 1sj6A3 ASN 66 H 0.01 0.30 0.09 -0.55 8.53 8.39 1sj6A3 ASN 66 HA -0.00 0.22 1.02 -0.75 4.76 5.24 1sj6A3 ASN 66 HB2 -0.07 -0.02 0.13 -0.04 2.88 2.89 1sj6A3 ASN 66 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 1sj6A3 ASN 66 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.86 1sj6A3 ASN 66 HD22 -0.08 0.14 -0.09 -0.04 7.74 7.67 1sj6A3 GLY 67 H 0.03 0.23 -0.01 -0.55 8.43 8.12 1sj6A3 GLY 67 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1sj6A3 GLY 67 HA3 0.02 0.13 0.71 -0.51 4.01 4.36 1sj6A3 ASP 68 H 0.03 0.37 0.04 -0.55 8.40 8.29 1sj6A3 ASP 68 HA 0.07 0.16 0.64 -0.75 4.63 4.74 1sj6A3 ASP 68 HB2 0.03 -0.02 -0.17 -0.04 2.71 2.50 1sj6A3 ASP 68 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 1sj6A3 GLN 69 H 0.07 0.11 -0.12 -0.55 8.47 7.98 1sj6A3 GLN 69 HA 0.07 0.23 0.76 -0.75 4.36 4.67 1sj6A3 GLN 69 HB2 0.03 -0.00 -0.08 -0.04 2.15 2.05 1sj6A3 GLN 69 HB3 0.04 0.05 -0.10 -0.04 2.02 1.96 1sj6A3 GLN 69 HG2 0.04 -0.01 0.10 -0.04 2.40 2.49 1sj6A3 GLN 69 HG3 0.03 0.16 0.07 -0.04 2.39 2.62 1sj6A3 GLN 69 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1sj6A3 GLN 69 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1sj6A3 TYR 70 H 0.17 0.20 0.12 -0.55 8.29 8.23 1sj6A3 TYR 70 HA 0.04 0.10 0.65 -0.75 4.56 4.60 1sj6A3 TYR 70 HB2 0.02 0.10 0.15 -0.04 3.06 3.29 1sj6A3 TYR 70 HB3 0.02 -0.00 0.18 -0.04 2.98 3.14 1sj6A3 TYR 70 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.13 1sj6A3 TYR 70 HE2 0.03 -0.04 0.01 -0.04 6.85 6.80 1sj6A3 CYS 71 H -0.04 0.31 0.33 -0.55 8.50 8.56 1sj6A3 CYS 71 HA -0.21 0.14 0.53 -0.75 4.58 4.28 1sj6A3 CYS 71 HB2 -0.16 -0.15 -0.05 -0.04 2.97 2.58 1sj6A3 CYS 71 HB3 -0.10 -0.06 -0.41 -0.04 2.97 2.36 1sj6A3 GLY 72 H -0.16 0.41 0.11 -0.55 8.43 8.24 1sj6A3 GLY 72 HA2 -0.19 0.11 0.27 -0.51 4.01 3.69 1sj6A3 GLY 72 HA3 0.45 0.02 0.49 -0.51 4.01 4.46 1sj6A3 ASP 73 H 0.02 0.13 0.19 -0.55 8.40 8.19 1sj6A3 ASP 73 HA 0.07 0.07 0.64 -0.75 4.63 4.65 1sj6A3 ASP 73 HB2 0.10 0.12 0.35 -0.04 2.71 3.23 1sj6A3 ASP 73 HB3 0.07 0.22 -0.07 -0.04 2.70 2.88 1sj6A3 TYR 74 H 0.15 0.41 0.20 -0.55 8.29 8.50 1sj6A3 TYR 74 HA -0.07 0.08 0.38 -0.75 4.56 4.21 1sj6A3 TYR 74 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 1sj6A3 TYR 74 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.08 1sj6A3 TYR 74 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1sj6A3 TYR 74 HE2 0.00 0.06 0.02 -0.04 6.85 6.89 1sj6A3 GLU 75 H 0.19 0.12 -0.07 -0.55 8.60 8.30 1sj6A3 GLU 75 HA 0.07 0.10 0.33 -0.75 4.29 4.03 1sj6A3 GLU 75 HB2 0.11 -0.01 0.11 -0.04 2.09 2.26 1sj6A3 GLU 75 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1sj6A3 GLU 75 HG2 0.08 0.01 0.03 -0.04 2.34 2.41 1sj6A3 GLU 75 HG3 0.08 0.03 0.01 -0.04 2.34 2.42 1sj6A3 LEU 76 H -0.03 0.04 -0.18 -0.55 8.37 7.66 1sj6A3 LEU 76 HA -0.08 0.11 0.32 -0.75 4.35 3.95 1sj6A3 LEU 76 HB2 -0.17 -0.17 0.16 -0.04 1.64 1.42 1sj6A3 LEU 76 HB3 -0.02 0.13 -0.01 -0.04 1.64 1.71 1sj6A3 LEU 76 HG 0.02 0.00 0.03 -0.04 1.64 1.66 1sj6A3 LEU 76 HD13 0.03 -0.03 0.06 -0.04 0.93 0.95 1sj6A3 LEU 76 HD23 0.12 0.07 0.04 -0.04 0.89 1.08 1sj6A3 PHE 77 H -0.34 0.46 -0.08 -0.55 8.34 7.83 1sj6A3 PHE 77 HA -0.78 0.02 0.33 -0.75 4.62 3.44 1sj6A3 PHE 77 HB2 -0.67 -0.01 0.04 -0.04 3.15 2.47 1sj6A3 PHE 77 HB3 -0.39 0.06 0.15 -0.04 3.06 2.84 1sj6A3 PHE 77 HD2 -0.29 0.04 -0.17 -0.04 7.28 6.82 1sj6A3 PHE 77 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.16 1sj6A3 PHE 77 HZ -0.11 0.01 -0.01 -0.04 7.32 7.16 1sj6A3 VAL 78 H -0.17 0.79 -0.07 -0.55 8.24 8.24 1sj6A3 VAL 78 HA -0.20 -0.01 0.46 -0.75 4.13 3.62 1sj6A3 VAL 78 HB -0.32 0.09 0.08 -0.04 2.12 1.93 1sj6A3 VAL 78 HG13 -0.15 -0.02 0.00 -0.04 0.97 0.77 1sj6A3 VAL 78 HG23 -1.10 -0.07 0.02 -0.04 0.95 -0.24 1sj6A3 GLU 79 H -0.18 0.61 -0.23 -0.55 8.60 8.25 1sj6A3 GLU 79 HA -0.09 0.01 0.48 -0.75 4.29 3.94 1sj6A3 GLU 79 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 1sj6A3 GLU 79 HB3 -0.08 0.06 0.10 -0.04 1.99 2.02 1sj6A3 GLU 79 HG2 -0.05 -0.03 0.19 -0.04 2.34 2.40 1sj6A3 GLU 79 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.26 1sj6A3 ALA 80 H -0.27 0.37 -0.63 -0.55 8.40 7.32 1sj6A3 ALA 80 HA -0.11 0.16 0.71 -0.75 4.34 4.34 1sj6A3 ALA 80 HB3 -0.23 0.03 -0.18 -0.04 1.41 0.98 1sj6A3 VAL 81 H -0.39 0.54 0.16 -0.55 8.24 8.00 1sj6A3 VAL 81 HA -0.19 -0.05 0.39 -0.75 4.13 3.53 1sj6A3 VAL 81 HB -0.19 0.09 0.05 -0.04 2.12 2.02 1sj6A3 VAL 81 HG13 -0.13 0.01 0.02 -0.04 0.97 0.83 1sj6A3 VAL 81 HG23 -0.58 0.00 0.10 -0.04 0.95 0.43 1sj6A3 GLU 82 H -0.14 0.28 -0.43 -0.55 8.60 7.76 1sj6A3 GLU 82 HA -0.06 0.05 0.36 -0.75 4.29 3.89 1sj6A3 GLU 82 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 1sj6A3 GLU 82 HB3 -0.06 0.02 0.09 -0.04 1.99 1.99 1sj6A3 GLU 82 HG2 -0.09 0.15 0.15 -0.04 2.34 2.51 1sj6A3 GLU 82 HG3 -0.10 -0.24 -0.49 -0.04 2.34 1.47 1sj6A3 GLN 83 H -0.08 0.24 -0.24 -0.55 8.47 7.85 1sj6A3 GLN 83 HA -0.04 0.20 0.78 -0.75 4.36 4.54 1sj6A3 GLN 83 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 1sj6A3 GLN 83 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1sj6A3 GLN 83 HG2 -0.03 0.01 0.13 -0.04 2.40 2.47 1sj6A3 GLN 83 HG3 -0.03 0.01 0.04 -0.04 2.39 2.38 1sj6A3 GLN 83 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1sj6A3 GLN 83 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1sj6A3 ASN 84 H -0.08 0.27 -0.49 -0.55 8.53 7.69 1sj6A3 ASN 84 HA -0.07 0.01 0.31 -0.75 4.76 4.25 1sj6A3 ASN 84 HB2 -0.04 0.06 -0.46 -0.04 2.88 2.40 1sj6A3 ASN 84 HB3 -0.04 0.01 0.27 -0.04 2.79 2.99 1sj6A3 ASN 84 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.95 1sj6A3 ASN 84 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1sj6A3 THR 85 H -0.08 0.62 -0.10 -0.55 8.28 8.17 1sj6A3 THR 85 HA -0.04 0.17 0.54 -0.75 4.39 4.30 1sj6A3 THR 85 HB -0.06 -0.07 -0.02 -0.04 4.32 4.14 1sj6A3 THR 85 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1sj6A3 LEU 86 H -0.14 0.20 -0.72 -0.55 8.37 7.17 1sj6A3 LEU 86 HA -0.23 0.05 0.22 -0.75 4.35 3.64 1sj6A3 LEU 86 HB2 -0.24 -0.03 -0.06 -0.04 1.64 1.27 1sj6A3 LEU 86 HB3 -0.14 0.08 -0.12 -0.04 1.64 1.42 1sj6A3 LEU 86 HG -0.73 0.01 0.04 -0.04 1.64 0.92 1sj6A3 LEU 86 HD13 -0.28 0.02 -0.03 -0.04 0.93 0.60 1sj6A3 LEU 86 HD23 -0.11 0.00 -0.16 -0.04 0.89 0.58 1sj6A3 GLN 87 H -0.05 0.22 -0.66 -0.55 8.47 7.43 1sj6A3 GLN 87 HA -0.01 -0.08 0.41 -0.75 4.36 3.92 1sj6A3 GLN 87 HB2 -0.02 0.04 0.05 -0.04 2.15 2.18 1sj6A3 GLN 87 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1sj6A3 GLN 87 HG2 -0.01 0.12 -0.31 -0.04 2.40 2.16 1sj6A3 GLN 87 HG3 -0.01 -0.16 -0.19 -0.04 2.39 1.99 1sj6A3 GLN 87 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.81 1sj6A3 GLN 87 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1sj6A3 GLU 88 H -0.00 0.32 0.03 -0.55 8.60 8.40 1sj6A3 GLU 88 HA -0.00 0.12 0.39 -0.75 4.29 4.04 1sj6A3 GLU 88 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1sj6A3 GLU 88 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1sj6A3 GLU 88 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1sj6A3 GLU 88 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 1sj6A3 PHE 89 H 0.10 0.20 -0.94 -0.55 8.34 7.16 1sj6A3 PHE 89 HA -0.02 0.16 0.74 -0.75 4.62 4.74 1sj6A3 PHE 89 HB2 -0.06 -0.05 -0.15 -0.04 3.15 2.84 1sj6A3 PHE 89 HB3 -0.08 0.05 -0.04 -0.04 3.06 2.95 1sj6A3 PHE 89 HD2 0.02 0.05 -0.20 -0.04 7.28 7.11 1sj6A3 PHE 89 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1sj6A3 PHE 89 HZ -0.04 -0.20 -0.31 -0.04 7.32 6.73 1sj6A3 LEU 90 H 0.08 0.40 0.21 -0.55 8.37 8.51 1sj6A3 LEU 90 HA 0.10 0.09 0.75 -0.75 4.35 4.53 1sj6A3 LEU 90 HB2 0.02 0.11 0.02 -0.04 1.64 1.75 1sj6A3 LEU 90 HB3 0.02 -0.04 0.05 -0.04 1.64 1.62 1sj6A3 LEU 90 HG 0.02 -0.01 -0.07 -0.04 1.64 1.53 1sj6A3 LEU 90 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1sj6A3 LEU 90 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.89 1sj6A3 LYS 91 H 0.01 0.06 0.22 -0.55 8.42 8.15 1sj6A3 LYS 91 HA -0.00 0.12 0.51 -0.75 4.32 4.19 1sj6A3 LYS 91 HB2 -0.01 0.01 -0.13 -0.04 1.87 1.70 1sj6A3 LYS 91 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 1sj6A3 LYS 91 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.34 1sj6A3 LYS 91 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1sj6A3 LYS 91 HD2 0.00 0.03 -0.04 -0.04 1.69 1.65 1sj6A3 LYS 91 HD3 0.01 0.02 -0.13 -0.04 1.68 1.53 1sj6A3 LYS 91 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1sj6A3 LYS 91 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1sj6A3 LEU 92 H -0.01 0.77 -0.25 -0.55 8.37 8.34 1sj6A3 LEU 92 HA -0.02 0.10 0.28 -0.75 4.35 3.96 1sj6A3 LEU 92 HB2 -0.03 0.07 -0.24 -0.04 1.64 1.39 1sj6A3 LEU 92 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.51 1sj6A3 LEU 92 HG -0.08 -0.07 -0.18 -0.04 1.64 1.27 1sj6A3 LEU 92 HD13 -0.10 -0.03 0.05 -0.04 0.93 0.81 1sj6A3 LEU 92 HD23 -0.09 0.09 -0.74 -0.04 0.89 0.11 1sj6A3 ALA 93 H -0.02 0.31 0.41 -0.55 8.40 8.56 1sj6A3 ALA 93 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1sj6A3 ALA 93 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 1sj6A3 LEU 94 H -0.01 0.01 0.14 -0.55 8.37 7.96 1sj6A3 LEU 94 HA -0.01 -0.05 0.42 -0.75 4.35 3.96 1sj6A3 LEU 94 HB2 -0.01 0.04 -0.22 -0.04 1.64 1.41 1sj6A3 LEU 94 HB3 -0.00 0.11 0.27 -0.04 1.64 1.98 1sj6A3 LEU 94 HG -0.00 0.00 -0.00 -0.04 1.64 1.59 1sj6A3 LEU 94 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1sj6A3 LEU 94 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1sj6A3 GLU 95 H -0.01 0.10 0.02 -0.55 8.60 8.17 1sj6A3 GLU 95 HA -0.00 0.23 0.42 -0.75 4.29 4.18 1sj6A3 GLU 95 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 1sj6A3 GLU 95 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1sj6A3 GLU 95 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1sj6A3 GLU 95 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15