============================================================================= 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. HIS 8 0.900 7.137 -20.668 -6.205 -99.200 -91.000 TYR 19 0.840 6.325 2.225 -1.782 -99.200 -91.000 PHE 28 1.000 -5.474 6.294 -9.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4nA8 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.64 1x4nA8 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 1x4nA8 SER 2 H 0.00 0.29 0.21 -0.55 8.46 8.41 1x4nA8 SER 2 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1x4nA8 SER 2 HB2 0.00 0.01 -0.33 -0.04 3.95 3.58 1x4nA8 SER 2 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.82 1x4nA8 SER 3 H 0.00 0.07 0.10 -0.55 8.46 8.08 1x4nA8 SER 3 HA 0.00 -0.03 0.42 -0.75 4.49 4.13 1x4nA8 SER 3 HB2 0.00 0.20 -0.09 -0.04 3.95 4.01 1x4nA8 SER 3 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1x4nA8 GLY 4 H 0.00 0.20 0.19 -0.55 8.43 8.28 1x4nA8 GLY 4 HA2 0.01 0.17 0.56 -0.51 4.01 4.23 1x4nA8 GLY 4 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1x4nA8 SER 5 H 0.01 0.32 0.22 -0.55 8.46 8.46 1x4nA8 SER 5 HA 0.01 0.15 0.69 -0.75 4.49 4.58 1x4nA8 SER 5 HB2 0.01 0.03 -0.26 -0.04 3.95 3.69 1x4nA8 SER 5 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 1x4nA8 SER 6 H 0.01 0.20 0.06 -0.55 8.46 8.19 1x4nA8 SER 6 HA 0.08 0.02 0.40 -0.75 4.49 4.23 1x4nA8 SER 6 HB2 0.00 -0.05 -0.34 -0.04 3.95 3.51 1x4nA8 SER 6 HB3 -0.04 -0.00 -0.05 -0.04 3.93 3.80 1x4nA8 GLY 7 H 0.17 0.22 0.04 -0.55 8.43 8.32 1x4nA8 GLY 7 HA2 -0.08 0.10 0.61 -0.51 4.01 4.13 1x4nA8 GLY 7 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1x4nA8 HIS 8 H -0.22 0.23 0.01 -0.55 8.41 7.89 1x4nA8 HIS 8 HA -0.00 0.03 0.43 -0.75 4.63 4.33 1x4nA8 HIS 8 HB2 -0.00 -0.02 0.02 -0.04 3.26 3.22 1x4nA8 HIS 8 HB3 -0.00 0.25 0.23 -0.04 3.20 3.63 1x4nA8 HIS 8 HD2 -0.00 -0.14 -0.23 -0.04 6.97 6.55 1x4nA8 HIS 8 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.73 1x4nA8 GLN 9 H 0.04 0.24 0.09 -0.55 8.47 8.30 1x4nA8 GLN 9 HA 0.01 0.17 0.92 -0.75 4.36 4.70 1x4nA8 GLN 9 HB2 -0.01 0.06 0.03 -0.04 2.15 2.19 1x4nA8 GLN 9 HB3 -0.04 0.02 -0.11 -0.04 2.02 1.84 1x4nA8 GLN 9 HG2 0.00 -0.07 0.14 -0.04 2.40 2.42 1x4nA8 GLN 9 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 1x4nA8 GLN 9 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1x4nA8 GLN 9 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1x4nA8 GLN 10 H 0.04 0.19 0.16 -0.55 8.47 8.30 1x4nA8 GLN 10 HA 0.02 0.25 1.04 -0.75 4.36 4.91 1x4nA8 GLN 10 HB2 0.04 -0.02 0.04 -0.04 2.15 2.16 1x4nA8 GLN 10 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.94 1x4nA8 GLN 10 HG2 0.01 0.02 0.08 -0.04 2.40 2.46 1x4nA8 GLN 10 HG3 0.02 0.05 -0.00 -0.04 2.39 2.42 1x4nA8 GLN 10 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1x4nA8 GLN 10 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1x4nA8 GLN 11 H 0.01 0.32 0.20 -0.55 8.47 8.45 1x4nA8 GLN 11 HA 0.00 0.05 0.61 -0.75 4.36 4.27 1x4nA8 GLN 11 HB2 0.00 0.01 -0.36 -0.04 2.15 1.76 1x4nA8 GLN 11 HB3 0.00 0.04 -0.09 -0.04 2.02 1.93 1x4nA8 GLN 11 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.31 1x4nA8 GLN 11 HG3 0.00 -0.02 0.17 -0.04 2.39 2.50 1x4nA8 GLN 11 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1x4nA8 GLN 11 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 1x4nA8 ARG 12 H 0.00 0.10 0.12 -0.55 8.46 8.13 1x4nA8 ARG 12 HA 0.00 0.18 0.71 -0.75 4.34 4.48 1x4nA8 ARG 12 HB2 0.00 -0.06 -0.20 -0.04 1.90 1.60 1x4nA8 ARG 12 HB3 0.00 -0.00 0.04 -0.04 1.80 1.81 1x4nA8 ARG 12 HG2 0.00 0.07 0.18 -0.04 1.67 1.88 1x4nA8 ARG 12 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1x4nA8 ARG 12 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 1x4nA8 ARG 12 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1x4nA8 SER 13 H 0.00 0.23 0.26 -0.55 8.46 8.40 1x4nA8 SER 13 HA -0.00 0.15 0.56 -0.75 4.49 4.45 1x4nA8 SER 13 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 1x4nA8 SER 13 HB3 0.00 0.15 -0.02 -0.04 3.93 4.02 1x4nA8 VAL 14 H -0.00 0.21 0.19 -0.55 8.24 8.09 1x4nA8 VAL 14 HA -0.00 0.17 0.88 -0.75 4.13 4.43 1x4nA8 VAL 14 HB -0.00 0.02 0.08 -0.04 2.12 2.18 1x4nA8 VAL 14 HG13 -0.00 0.02 0.05 -0.04 0.97 0.99 1x4nA8 VAL 14 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.74 1x4nA8 MET 15 H -0.00 0.45 0.25 -0.55 8.47 8.62 1x4nA8 MET 15 HA 0.00 0.21 0.99 -0.75 4.52 4.97 1x4nA8 MET 15 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 1x4nA8 MET 15 HB3 0.00 -0.00 -0.09 -0.04 2.03 1.90 1x4nA8 MET 15 HG2 -0.00 -0.06 -0.03 -0.04 2.63 2.50 1x4nA8 MET 15 HG3 -0.00 0.11 -0.07 -0.04 2.56 2.56 1x4nA8 MET 15 HE3 0.00 0.00 -0.33 -0.04 2.10 1.73 1x4nA8 THR 16 H 0.00 0.18 0.20 -0.55 8.28 8.11 1x4nA8 THR 16 HA 0.00 0.38 1.12 -0.75 4.39 5.14 1x4nA8 THR 16 HB 0.01 -0.04 0.12 -0.04 4.32 4.36 1x4nA8 THR 16 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1x4nA8 GLU 17 H 0.01 0.47 0.30 -0.55 8.60 8.83 1x4nA8 GLU 17 HA 0.02 0.20 1.01 -0.75 4.29 4.77 1x4nA8 GLU 17 HB2 0.01 0.01 -0.14 -0.04 2.09 1.93 1x4nA8 GLU 17 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1x4nA8 GLU 17 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 1x4nA8 GLU 17 HG3 0.08 0.01 -0.30 -0.04 2.34 2.10 1x4nA8 GLU 18 H 0.05 0.20 0.11 -0.55 8.60 8.40 1x4nA8 GLU 18 HA 0.05 0.21 1.00 -0.75 4.29 4.81 1x4nA8 GLU 18 HB2 0.02 0.01 -0.03 -0.04 2.09 2.06 1x4nA8 GLU 18 HB3 0.03 0.00 0.17 -0.04 1.99 2.15 1x4nA8 GLU 18 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.11 1x4nA8 GLU 18 HG3 0.02 0.01 -0.14 -0.04 2.34 2.20 1x4nA8 TYR 19 H 0.15 0.49 0.17 -0.55 8.29 8.54 1x4nA8 TYR 19 HA -0.00 0.14 0.94 -0.75 4.56 4.88 1x4nA8 TYR 19 HB2 -0.01 -0.04 -0.04 -0.04 3.06 2.94 1x4nA8 TYR 19 HB3 -0.01 0.06 0.13 -0.04 2.98 3.12 1x4nA8 TYR 19 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.96 1x4nA8 TYR 19 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1x4nA8 LYS 20 H -0.33 0.19 0.14 -0.55 8.42 7.86 1x4nA8 LYS 20 HA -0.08 0.22 0.74 -0.75 4.32 4.44 1x4nA8 LYS 20 HB2 -0.14 0.00 0.06 -0.04 1.87 1.75 1x4nA8 LYS 20 HB3 -0.10 -0.01 -0.14 -0.04 1.79 1.50 1x4nA8 LYS 20 HG2 -0.04 -0.01 -0.28 -0.04 1.46 1.09 1x4nA8 LYS 20 HG3 -0.05 0.01 -0.15 -0.04 1.46 1.23 1x4nA8 LYS 20 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.47 1x4nA8 LYS 20 HD3 -0.03 0.13 -0.22 -0.04 1.68 1.52 1x4nA8 LYS 20 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1x4nA8 LYS 20 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1x4nA8 VAL 21 H -0.06 0.55 0.19 -0.55 8.24 8.37 1x4nA8 VAL 21 HA -0.11 0.25 0.90 -0.75 4.13 4.42 1x4nA8 VAL 21 HB 0.02 0.00 0.02 -0.04 2.12 2.12 1x4nA8 VAL 21 HG13 0.13 0.02 -0.25 -0.04 0.97 0.83 1x4nA8 VAL 21 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.89 1x4nA8 PRO 22 HA -0.01 0.19 0.68 -0.51 4.44 4.80 1x4nA8 PRO 22 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 1x4nA8 PRO 22 HB3 -0.00 0.13 0.10 -0.04 2.02 2.21 1x4nA8 PRO 22 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1x4nA8 PRO 22 HG3 0.01 0.15 0.08 -0.04 2.03 2.22 1x4nA8 PRO 22 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1x4nA8 PRO 22 HD3 -0.03 0.23 0.21 -0.04 3.65 4.02 1x4nA8 ASP 23 H 0.00 0.61 0.46 -0.55 8.40 8.91 1x4nA8 ASP 23 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 1x4nA8 ASP 23 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 1x4nA8 ASP 23 HB3 0.01 0.13 0.16 -0.04 2.70 2.95 1x4nA8 GLY 24 H 0.02 0.05 -0.55 -0.55 8.43 7.40 1x4nA8 GLY 24 HA2 0.03 0.13 0.46 -0.51 4.01 4.12 1x4nA8 GLY 24 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1x4nA8 MET 25 H 0.05 0.62 -0.28 -0.55 8.47 8.31 1x4nA8 MET 25 HA 0.17 0.26 0.92 -0.75 4.52 5.11 1x4nA8 MET 25 HB2 0.06 0.04 0.12 -0.04 2.15 2.32 1x4nA8 MET 25 HB3 0.11 -0.02 -0.04 -0.04 2.03 2.04 1x4nA8 MET 25 HG2 0.06 -0.13 -0.32 -0.04 2.63 2.20 1x4nA8 MET 25 HG3 0.07 0.01 -0.01 -0.04 2.56 2.60 1x4nA8 MET 25 HE3 0.24 0.01 -0.03 -0.04 2.10 2.29 1x4nA8 VAL 26 H 0.04 0.60 0.15 -0.55 8.24 8.48 1x4nA8 VAL 26 HA -0.00 0.04 0.33 -0.75 4.13 3.75 1x4nA8 VAL 26 HB 0.02 -0.00 -0.08 -0.04 2.12 2.01 1x4nA8 VAL 26 HG13 0.02 0.06 0.05 -0.04 0.97 1.05 1x4nA8 VAL 26 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1x4nA8 GLY 27 H 0.05 0.29 -0.25 -0.55 8.43 7.98 1x4nA8 GLY 27 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1x4nA8 GLY 27 HA3 0.06 0.10 0.21 -0.51 4.01 3.86 1x4nA8 PHE 28 H 0.18 0.46 -0.58 -0.55 8.34 7.85 1x4nA8 PHE 28 HA 0.01 0.05 0.63 -0.75 4.62 4.55 1x4nA8 PHE 28 HB2 0.01 -0.03 0.02 -0.04 3.15 3.10 1x4nA8 PHE 28 HB3 0.01 0.17 0.11 -0.04 3.06 3.31 1x4nA8 PHE 28 HD2 0.01 -0.04 0.02 -0.04 7.28 7.23 1x4nA8 PHE 28 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1x4nA8 PHE 28 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1x4nA8 ILE 29 H -0.06 0.38 -0.01 -0.55 8.25 8.01 1x4nA8 ILE 29 HA -0.48 0.04 0.34 -0.75 4.18 3.33 1x4nA8 ILE 29 HB -0.07 0.05 0.17 -0.04 1.89 2.00 1x4nA8 ILE 29 HG12 -0.22 0.02 -0.13 -0.04 1.49 1.11 1x4nA8 ILE 29 HG13 -0.05 0.01 -0.65 -0.04 1.21 0.47 1x4nA8 ILE 29 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.65 1x4nA8 ILE 29 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 1x4nA8 ILE 30 H -0.04 0.55 -0.11 -0.55 8.25 8.10 1x4nA8 ILE 30 HA -0.03 -0.03 0.34 -0.75 4.18 3.69 1x4nA8 ILE 30 HB 0.01 0.12 0.08 -0.04 1.89 2.06 1x4nA8 ILE 30 HG12 0.00 -0.00 -0.02 -0.04 1.49 1.43 1x4nA8 ILE 30 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 1x4nA8 ILE 30 HG23 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1x4nA8 ILE 30 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1x4nA8 GLY 31 H 0.02 0.31 -0.25 -0.55 8.43 7.97 1x4nA8 GLY 31 HA2 0.06 0.23 0.31 -0.51 4.01 4.10 1x4nA8 GLY 31 HA3 0.01 -0.21 0.90 -0.51 4.01 4.19 1x4nA8 ARG 32 H 0.06 0.18 0.17 -0.55 8.46 8.32 1x4nA8 ARG 32 HA 0.04 0.14 0.39 -0.75 4.34 4.15 1x4nA8 ARG 32 HB2 0.03 -0.08 0.20 -0.04 1.90 2.01 1x4nA8 ARG 32 HB3 0.02 0.07 0.00 -0.04 1.80 1.85 1x4nA8 ARG 32 HG2 0.02 0.03 0.05 -0.04 1.67 1.74 1x4nA8 ARG 32 HG3 0.04 0.05 0.11 -0.04 1.67 1.81 1x4nA8 ARG 32 HD2 0.05 0.05 0.06 -0.04 3.22 3.34 1x4nA8 ARG 32 HD3 0.06 -0.08 0.13 -0.04 3.22 3.28 1x4nA8 GLY 33 H 0.02 -0.06 -0.14 -0.55 8.43 7.70 1x4nA8 GLY 33 HA2 0.01 0.29 0.82 -0.51 4.01 4.63 1x4nA8 GLY 33 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1x4nA8 GLY 34 H 0.01 0.36 -0.65 -0.55 8.43 7.61 1x4nA8 GLY 34 HA2 -0.00 0.09 -0.02 -0.51 4.01 3.57 1x4nA8 GLY 34 HA3 -0.00 0.12 0.40 -0.51 4.01 4.02 1x4nA8 GLU 35 H 0.00 -0.14 -0.20 -0.55 8.60 7.71 1x4nA8 GLU 35 HA -0.01 0.19 0.68 -0.75 4.29 4.40 1x4nA8 GLU 35 HB2 -0.00 0.05 0.05 -0.04 2.09 2.14 1x4nA8 GLU 35 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1x4nA8 GLU 35 HG2 0.01 -0.25 0.04 -0.04 2.34 2.10 1x4nA8 GLU 35 HG3 0.01 0.07 -0.06 -0.04 2.34 2.32 1x4nA8 GLN 36 H -0.01 0.01 0.19 -0.55 8.47 8.11 1x4nA8 GLN 36 HA -0.03 0.01 0.41 -0.75 4.36 4.00 1x4nA8 GLN 36 HB2 -0.02 -0.21 0.11 -0.04 2.15 1.99 1x4nA8 GLN 36 HB3 -0.08 0.28 -0.44 -0.04 2.02 1.75 1x4nA8 GLN 36 HG2 -0.30 0.20 0.00 -0.04 2.40 2.26 1x4nA8 GLN 36 HG3 -0.13 -0.09 -0.07 -0.04 2.39 2.05 1x4nA8 GLN 36 HE21 -0.26 0.01 -0.00 -0.04 6.97 6.68 1x4nA8 GLN 36 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1x4nA8 ILE 37 H -0.04 0.46 -0.12 -0.55 8.25 8.00 1x4nA8 ILE 37 HA -0.06 0.09 0.48 -0.75 4.18 3.94 1x4nA8 ILE 37 HB -0.05 0.07 -0.08 -0.04 1.89 1.78 1x4nA8 ILE 37 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1x4nA8 ILE 37 HG13 -0.03 -0.08 -0.06 -0.04 1.21 0.99 1x4nA8 ILE 37 HG23 -0.02 -0.00 0.02 -0.04 0.93 0.89 1x4nA8 ILE 37 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 1x4nA8 SER 38 H -0.02 0.27 -0.23 -0.55 8.46 7.93 1x4nA8 SER 38 HA -0.02 0.03 0.38 -0.75 4.49 4.12 1x4nA8 SER 38 HB2 -0.01 0.17 0.32 -0.04 3.95 4.39 1x4nA8 SER 38 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1x4nA8 ARG 39 H -0.02 0.63 -0.20 -0.55 8.46 8.31 1x4nA8 ARG 39 HA -0.01 0.00 0.36 -0.75 4.34 3.93 1x4nA8 ARG 39 HB2 -0.02 0.15 0.14 -0.04 1.90 2.13 1x4nA8 ARG 39 HB3 -0.02 0.06 -0.04 -0.04 1.80 1.75 1x4nA8 ARG 39 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 1x4nA8 ARG 39 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 1x4nA8 ARG 39 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1x4nA8 ARG 39 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 1x4nA8 ILE 40 H -0.03 0.36 -0.49 -0.55 8.25 7.54 1x4nA8 ILE 40 HA -0.03 0.02 0.57 -0.75 4.18 3.98 1x4nA8 ILE 40 HB -0.05 0.14 0.15 -0.04 1.89 2.09 1x4nA8 ILE 40 HG12 -0.05 -0.06 -0.02 -0.04 1.49 1.32 1x4nA8 ILE 40 HG13 -0.05 0.25 0.16 -0.04 1.21 1.52 1x4nA8 ILE 40 HG23 -0.05 -0.06 -0.02 -0.04 0.93 0.76 1x4nA8 ILE 40 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1x4nA8 GLN 41 H -0.03 0.59 0.04 -0.55 8.47 8.53 1x4nA8 GLN 41 HA -0.03 0.08 0.50 -0.75 4.36 4.15 1x4nA8 GLN 41 HB2 -0.02 0.02 0.19 -0.04 2.15 2.30 1x4nA8 GLN 41 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 1x4nA8 GLN 41 HG2 -0.02 0.11 0.03 -0.04 2.40 2.47 1x4nA8 GLN 41 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 1x4nA8 GLN 41 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.85 1x4nA8 GLN 41 HE22 -0.01 0.04 0.06 -0.04 7.69 7.73 1x4nA8 GLN 42 H -0.02 0.65 -0.09 -0.55 8.47 8.46 1x4nA8 GLN 42 HA -0.02 0.10 0.61 -0.75 4.36 4.30 1x4nA8 GLN 42 HB2 -0.01 0.03 0.07 -0.04 2.15 2.19 1x4nA8 GLN 42 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 1x4nA8 GLN 42 HG2 -0.01 -0.04 -0.09 -0.04 2.40 2.22 1x4nA8 GLN 42 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.24 1x4nA8 GLN 42 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1x4nA8 GLN 42 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1x4nA8 GLU 43 H -0.02 0.50 -0.16 -0.55 8.60 8.37 1x4nA8 GLU 43 HA -0.01 0.01 0.40 -0.75 4.29 3.93 1x4nA8 GLU 43 HB2 -0.02 0.04 0.36 -0.04 2.09 2.43 1x4nA8 GLU 43 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.85 1x4nA8 GLU 43 HG2 -0.01 -0.06 0.11 -0.04 2.34 2.33 1x4nA8 GLU 43 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.23 1x4nA8 SER 44 H -0.03 0.50 -0.08 -0.55 8.46 8.31 1x4nA8 SER 44 HA -0.02 0.12 0.62 -0.75 4.49 4.46 1x4nA8 SER 44 HB2 -0.03 -0.06 0.16 -0.04 3.95 3.97 1x4nA8 SER 44 HB3 -0.04 -0.03 -0.04 -0.04 3.93 3.79 1x4nA8 GLY 45 H -0.02 0.09 -0.64 -0.55 8.43 7.32 1x4nA8 GLY 45 HA2 -0.02 0.11 0.40 -0.51 4.01 3.99 1x4nA8 GLY 45 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.90 1x4nA8 CYS 46 H -0.03 0.05 -0.13 -0.55 8.50 7.85 1x4nA8 CYS 46 HA -0.02 0.15 0.93 -0.75 4.58 4.89 1x4nA8 CYS 46 HB2 -0.03 -0.00 -0.26 -0.04 2.97 2.64 1x4nA8 CYS 46 HB3 -0.04 0.02 -0.20 -0.04 2.97 2.71 1x4nA8 LYS 47 H -0.02 0.66 0.37 -0.55 8.42 8.88 1x4nA8 LYS 47 HA -0.01 0.15 0.76 -0.75 4.32 4.46 1x4nA8 LYS 47 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 1x4nA8 LYS 47 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 1x4nA8 LYS 47 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 1x4nA8 LYS 47 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1x4nA8 LYS 47 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 1x4nA8 LYS 47 HD3 -0.00 0.00 -0.13 -0.04 1.68 1.51 1x4nA8 LYS 47 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x4nA8 LYS 47 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1x4nA8 ILE 48 H -0.01 0.21 0.07 -0.55 8.25 7.97 1x4nA8 ILE 48 HA -0.01 0.21 0.78 -0.75 4.18 4.41 1x4nA8 ILE 48 HB -0.02 -0.01 0.03 -0.04 1.89 1.85 1x4nA8 ILE 48 HG12 -0.04 0.00 -0.21 -0.04 1.49 1.20 1x4nA8 ILE 48 HG13 -0.03 0.02 -0.96 -0.04 1.21 0.19 1x4nA8 ILE 48 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1x4nA8 ILE 48 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.57 1x4nA8 GLN 49 H 0.00 0.87 0.11 -0.55 8.47 8.91 1x4nA8 GLN 49 HA 0.00 0.16 0.88 -0.75 4.36 4.65 1x4nA8 GLN 49 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 1x4nA8 GLN 49 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1x4nA8 GLN 49 HG2 0.00 0.05 -0.01 -0.04 2.40 2.41 1x4nA8 GLN 49 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.25 1x4nA8 GLN 49 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.88 1x4nA8 GLN 49 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 1x4nA8 ILE 50 H 0.00 0.26 0.10 -0.55 8.25 8.06 1x4nA8 ILE 50 HA 0.01 0.15 0.89 -0.75 4.18 4.49 1x4nA8 ILE 50 HB 0.01 0.01 0.06 -0.04 1.89 1.93 1x4nA8 ILE 50 HG12 0.02 -0.03 -0.28 -0.04 1.49 1.15 1x4nA8 ILE 50 HG13 0.00 0.08 -0.17 -0.04 1.21 1.08 1x4nA8 ILE 50 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1x4nA8 ILE 50 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.73 1x4nA8 ALA 51 H 0.01 0.29 0.19 -0.55 8.40 8.35 1x4nA8 ALA 51 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1x4nA8 ALA 51 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1x4nA8 PRO 52 HA 0.01 0.15 0.52 -0.51 4.44 4.61 1x4nA8 PRO 52 HB2 0.00 -0.01 0.13 -0.04 2.28 2.37 1x4nA8 PRO 52 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1x4nA8 PRO 52 HG2 0.00 -0.03 0.17 -0.04 2.03 2.13 1x4nA8 PRO 52 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1x4nA8 PRO 52 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 1x4nA8 PRO 52 HD3 0.00 0.14 0.21 -0.04 3.65 3.97 1x4nA8 ASP 53 H 0.00 0.10 0.13 -0.55 8.40 8.09 1x4nA8 ASP 53 HA 0.00 0.15 0.57 -0.75 4.63 4.59 1x4nA8 ASP 53 HB2 0.00 -0.01 0.19 -0.04 2.71 2.85 1x4nA8 ASP 53 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1x4nA8 SER 54 H 0.00 0.22 0.06 -0.55 8.46 8.20 1x4nA8 SER 54 HA 0.00 0.13 0.56 -0.75 4.49 4.43 1x4nA8 SER 54 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1x4nA8 SER 54 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1x4nA8 GLY 55 H 0.00 0.27 -0.79 -0.55 8.43 7.36 1x4nA8 GLY 55 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1x4nA8 GLY 55 HA3 0.00 -0.02 0.32 -0.51 4.01 3.79 1x4nA8 GLY 56 H -0.00 -0.01 0.28 -0.55 8.43 8.15 1x4nA8 GLY 56 HA2 -0.00 0.15 0.63 -0.51 4.01 4.27 1x4nA8 GLY 56 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1x4nA8 LEU 57 H -0.00 0.48 0.27 -0.55 8.37 8.57 1x4nA8 LEU 57 HA -0.01 0.18 0.85 -0.75 4.35 4.62 1x4nA8 LEU 57 HB2 -0.01 0.00 0.14 -0.04 1.64 1.74 1x4nA8 LEU 57 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.70 1x4nA8 LEU 57 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 1x4nA8 LEU 57 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1x4nA8 LEU 57 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.70 1x4nA8 PRO 58 HA -0.00 0.14 0.54 -0.51 4.44 4.60 1x4nA8 PRO 58 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.23 1x4nA8 PRO 58 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1x4nA8 PRO 58 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1x4nA8 PRO 58 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1x4nA8 PRO 58 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 1x4nA8 PRO 58 HD3 -0.01 0.21 0.28 -0.04 3.65 4.09 1x4nA8 GLU 59 H -0.02 0.14 -0.03 -0.55 8.60 8.15 1x4nA8 GLU 59 HA -0.02 0.08 1.14 -0.75 4.29 4.73 1x4nA8 GLU 59 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.95 1x4nA8 GLU 59 HB3 -0.06 -0.03 -0.19 -0.04 1.99 1.68 1x4nA8 GLU 59 HG2 -0.06 0.02 -0.39 -0.04 2.34 1.86 1x4nA8 GLU 59 HG3 -0.03 -0.02 -0.35 -0.04 2.34 1.90 1x4nA8 ARG 60 H -0.01 0.54 0.27 -0.55 8.46 8.70 1x4nA8 ARG 60 HA -0.00 0.11 0.69 -0.75 4.34 4.39 1x4nA8 ARG 60 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1x4nA8 ARG 60 HB3 0.01 -0.09 0.04 -0.04 1.80 1.72 1x4nA8 ARG 60 HG2 0.01 -0.03 -0.15 -0.04 1.67 1.46 1x4nA8 ARG 60 HG3 0.01 0.14 -0.42 -0.04 1.67 1.35 1x4nA8 ARG 60 HD2 0.01 -0.06 -0.11 -0.04 3.22 3.01 1x4nA8 ARG 60 HD3 0.01 0.43 -0.14 -0.04 3.22 3.47 1x4nA8 SER 61 H -0.00 0.14 0.17 -0.55 8.46 8.22 1x4nA8 SER 61 HA 0.00 0.10 0.48 -0.75 4.49 4.32 1x4nA8 SER 61 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1x4nA8 SER 61 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1x4nA8 CYS 62 H 0.05 0.60 0.28 -0.55 8.50 8.88 1x4nA8 CYS 62 HA 0.03 0.25 0.99 -0.75 4.58 5.10 1x4nA8 CYS 62 HB2 0.13 0.05 0.10 -0.04 2.97 3.22 1x4nA8 CYS 62 HB3 0.06 -0.04 -0.18 -0.04 2.97 2.76 1x4nA8 MET 63 H 0.02 0.59 0.21 -0.55 8.47 8.74 1x4nA8 MET 63 HA 0.03 0.13 0.71 -0.75 4.52 4.64 1x4nA8 MET 63 HB2 0.01 0.04 0.23 -0.04 2.15 2.39 1x4nA8 MET 63 HB3 0.01 0.02 0.00 -0.04 2.03 2.02 1x4nA8 MET 63 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 1x4nA8 MET 63 HG3 0.01 0.01 0.01 -0.04 2.56 2.55 1x4nA8 MET 63 HE3 0.01 0.02 -0.08 -0.04 2.10 2.02 1x4nA8 LEU 64 H 0.02 0.48 0.45 -0.55 8.37 8.77 1x4nA8 LEU 64 HA -0.01 0.38 0.96 -0.75 4.35 4.93 1x4nA8 LEU 64 HB2 -0.01 -0.11 0.15 -0.04 1.64 1.63 1x4nA8 LEU 64 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 1x4nA8 LEU 64 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 1x4nA8 LEU 64 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1x4nA8 LEU 64 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 1x4nA8 THR 65 H -0.01 0.47 0.31 -0.55 8.28 8.50 1x4nA8 THR 65 HA -0.00 0.30 0.92 -0.75 4.39 4.85 1x4nA8 THR 65 HB -0.00 -0.05 0.04 -0.04 4.32 4.27 1x4nA8 THR 65 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 1x4nA8 GLY 66 H -0.01 0.41 0.33 -0.55 8.43 8.61 1x4nA8 GLY 66 HA2 -0.01 0.02 0.38 -0.51 4.01 3.90 1x4nA8 GLY 66 HA3 -0.01 0.19 0.91 -0.51 4.01 4.58 1x4nA8 THR 67 H -0.01 0.20 0.20 -0.55 8.28 8.13 1x4nA8 THR 67 HA -0.00 0.18 0.53 -0.75 4.39 4.34 1x4nA8 THR 67 HB -0.00 -0.02 0.20 -0.04 4.32 4.46 1x4nA8 THR 67 HG23 -0.00 0.06 0.15 -0.04 1.22 1.38 1x4nA8 PRO 68 HA -0.01 0.17 0.56 -0.51 4.44 4.65 1x4nA8 PRO 68 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 1x4nA8 PRO 68 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 1x4nA8 PRO 68 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1x4nA8 PRO 68 HG3 -0.00 0.09 0.09 -0.04 2.03 2.18 1x4nA8 PRO 68 HD2 0.00 0.07 0.28 -0.04 3.68 3.99 1x4nA8 PRO 68 HD3 -0.00 0.23 0.30 -0.04 3.65 4.13 1x4nA8 GLU 69 H -0.00 0.18 -0.00 -0.55 8.60 8.22 1x4nA8 GLU 69 HA -0.01 0.14 0.52 -0.75 4.29 4.19 1x4nA8 GLU 69 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1x4nA8 GLU 69 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 1x4nA8 GLU 69 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 1x4nA8 GLU 69 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1x4nA8 SER 70 H -0.01 0.01 -0.54 -0.55 8.46 7.36 1x4nA8 SER 70 HA -0.02 0.20 0.60 -0.75 4.49 4.51 1x4nA8 SER 70 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 1x4nA8 SER 70 HB3 -0.02 0.05 -0.20 -0.04 3.93 3.71 1x4nA8 VAL 71 H -0.03 0.28 -0.30 -0.55 8.24 7.64 1x4nA8 VAL 71 HA -0.06 0.07 0.29 -0.75 4.13 3.67 1x4nA8 VAL 71 HB -0.03 0.06 0.10 -0.04 2.12 2.22 1x4nA8 VAL 71 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1x4nA8 VAL 71 HG23 -0.02 0.04 -0.18 -0.04 0.95 0.75 1x4nA8 GLN 72 H -0.04 0.30 -0.35 -0.55 8.47 7.84 1x4nA8 GLN 72 HA -0.07 0.07 0.40 -0.75 4.36 4.00 1x4nA8 GLN 72 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 1x4nA8 GLN 72 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.92 1x4nA8 GLN 72 HG2 -0.02 -0.02 -0.00 -0.04 2.40 2.31 1x4nA8 GLN 72 HG3 -0.02 0.05 0.02 -0.04 2.39 2.40 1x4nA8 GLN 72 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1x4nA8 GLN 72 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1x4nA8 SER 73 H -0.04 0.39 -0.16 -0.55 8.46 8.11 1x4nA8 SER 73 HA -0.03 0.01 0.31 -0.75 4.49 4.03 1x4nA8 SER 73 HB2 -0.03 0.02 0.16 -0.04 3.95 4.05 1x4nA8 SER 73 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.91 1x4nA8 ALA 74 H -0.06 0.65 -0.25 -0.55 8.40 8.19 1x4nA8 ALA 74 HA -0.07 0.03 0.36 -0.75 4.34 3.91 1x4nA8 ALA 74 HB3 -0.08 0.07 -0.00 -0.04 1.41 1.35 1x4nA8 LYS 75 H -0.18 0.52 -0.25 -0.55 8.42 7.95 1x4nA8 LYS 75 HA -0.54 -0.06 0.34 -0.75 4.32 3.31 1x4nA8 LYS 75 HB2 -0.22 0.16 0.28 -0.04 1.87 2.05 1x4nA8 LYS 75 HB3 -0.37 -0.09 0.01 -0.04 1.79 1.30 1x4nA8 LYS 75 HG2 -1.68 -0.09 0.01 -0.04 1.46 -0.34 1x4nA8 LYS 75 HG3 -0.53 0.01 0.06 -0.04 1.46 0.97 1x4nA8 LYS 75 HD2 -0.14 -0.10 -0.12 -0.04 1.69 1.29 1x4nA8 LYS 75 HD3 -0.15 0.05 -0.29 -0.04 1.68 1.26 1x4nA8 LYS 75 HE2 0.16 -0.03 -0.05 -0.04 2.99 3.03 1x4nA8 LYS 75 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 1x4nA8 ARG 76 H -0.09 0.69 -0.16 -0.55 8.46 8.35 1x4nA8 ARG 76 HA -0.02 -0.06 0.33 -0.75 4.34 3.83 1x4nA8 ARG 76 HB2 -0.03 0.26 0.16 -0.04 1.90 2.24 1x4nA8 ARG 76 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.68 1x4nA8 ARG 76 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 1x4nA8 ARG 76 HG3 -0.03 -0.03 -0.08 -0.04 1.67 1.49 1x4nA8 ARG 76 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1x4nA8 ARG 76 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1x4nA8 LEU 77 H -0.06 0.52 -0.13 -0.55 8.37 8.16 1x4nA8 LEU 77 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 1x4nA8 LEU 77 HB2 -0.05 0.17 0.21 -0.04 1.64 1.92 1x4nA8 LEU 77 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.54 1x4nA8 LEU 77 HG -0.03 0.05 0.03 -0.04 1.64 1.65 1x4nA8 LEU 77 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1x4nA8 LEU 77 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 1x4nA8 LEU 78 H -0.08 0.61 -0.19 -0.55 8.37 8.16 1x4nA8 LEU 78 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1x4nA8 LEU 78 HB2 -0.09 0.10 0.21 -0.04 1.64 1.82 1x4nA8 LEU 78 HB3 0.08 -0.10 -0.03 -0.04 1.64 1.56 1x4nA8 LEU 78 HG -0.10 0.22 -0.13 -0.04 1.64 1.58 1x4nA8 LEU 78 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 1x4nA8 LEU 78 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1x4nA8 ASP 79 H 0.06 0.70 0.13 -0.55 8.40 8.74 1x4nA8 ASP 79 HA 0.12 -0.06 0.31 -0.75 4.63 4.26 1x4nA8 ASP 79 HB2 0.20 -0.01 0.08 -0.04 2.71 2.93 1x4nA8 ASP 79 HB3 0.06 0.09 0.10 -0.04 2.70 2.91 1x4nA8 GLN 80 H 0.02 0.79 -0.28 -0.55 8.47 8.45 1x4nA8 GLN 80 HA 0.03 -0.07 0.32 -0.75 4.36 3.88 1x4nA8 GLN 80 HB2 -0.00 0.24 0.19 -0.04 2.15 2.53 1x4nA8 GLN 80 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 1x4nA8 GLN 80 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 1x4nA8 GLN 80 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.30 1x4nA8 GLN 80 HE21 0.01 0.04 -0.01 -0.04 6.97 6.96 1x4nA8 GLN 80 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 1x4nA8 ILE 81 H -0.01 0.54 -0.09 -0.55 8.25 8.15 1x4nA8 ILE 81 HA 0.05 -0.04 0.36 -0.75 4.18 3.80 1x4nA8 ILE 81 HB -0.08 0.22 0.21 -0.04 1.89 2.19 1x4nA8 ILE 81 HG12 -0.16 -0.07 0.05 -0.04 1.49 1.26 1x4nA8 ILE 81 HG13 -0.08 0.17 0.15 -0.04 1.21 1.41 1x4nA8 ILE 81 HG23 -0.32 -0.04 -0.18 -0.04 0.93 0.36 1x4nA8 ILE 81 HD13 -0.26 -0.01 -0.00 -0.04 0.88 0.56 1x4nA8 VAL 82 H 0.04 0.32 -0.10 -0.55 8.24 7.95 1x4nA8 VAL 82 HA 0.10 -0.05 0.36 -0.75 4.13 3.79 1x4nA8 VAL 82 HB 0.05 0.18 0.19 -0.04 2.12 2.50 1x4nA8 VAL 82 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 1x4nA8 VAL 82 HG23 0.05 -0.02 0.02 -0.04 0.95 0.95 1x4nA8 GLU 83 H 0.05 0.76 -0.10 -0.55 8.60 8.76 1x4nA8 GLU 83 HA 0.04 -0.04 0.37 -0.75 4.29 3.90 1x4nA8 GLU 83 HB2 0.04 -0.06 0.01 -0.04 2.09 2.03 1x4nA8 GLU 83 HB3 0.04 0.08 0.19 -0.04 1.99 2.26 1x4nA8 GLU 83 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 1x4nA8 GLU 83 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.27 1x4nA8 LYS 84 H 0.06 0.98 0.15 -0.55 8.42 9.05 1x4nA8 LYS 84 HA 0.04 -0.07 0.37 -0.75 4.32 3.91 1x4nA8 LYS 84 HB2 0.07 0.06 0.05 -0.04 1.87 2.01 1x4nA8 LYS 84 HB3 0.12 0.01 0.03 -0.04 1.79 1.90 1x4nA8 LYS 84 HG2 0.06 -0.04 -0.01 -0.04 1.46 1.43 1x4nA8 LYS 84 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1x4nA8 LYS 84 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1x4nA8 LYS 84 HD3 0.04 0.00 -0.01 -0.04 1.68 1.66 1x4nA8 LYS 84 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1x4nA8 LYS 84 HE3 0.03 -0.00 0.00 -0.04 2.99 2.97 1x4nA8 GLY 85 H 0.13 0.83 -0.14 -0.55 8.43 8.71 1x4nA8 GLY 85 HA2 0.03 -0.05 0.40 -0.51 4.01 3.88 1x4nA8 GLY 85 HA3 0.11 -0.05 0.28 -0.51 4.01 3.85 1x4nA8 ARG 86 H 0.06 0.89 0.07 -0.55 8.46 8.92 1x4nA8 ARG 86 HA 0.02 -0.12 0.32 -0.75 4.34 3.82 1x4nA8 ARG 86 HB2 0.03 0.15 0.19 -0.04 1.90 2.23 1x4nA8 ARG 86 HB3 0.02 -0.07 -0.12 -0.04 1.80 1.58 1x4nA8 ARG 86 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 1x4nA8 ARG 86 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.36 1x4nA8 ARG 86 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 1x4nA8 ARG 86 HD3 0.02 0.03 -0.03 -0.04 3.22 3.19 1x4nA8 SER 87 H 0.03 0.45 -0.39 -0.55 8.46 8.00 1x4nA8 SER 87 HA 0.01 -0.08 0.37 -0.75 4.49 4.03 1x4nA8 SER 87 HB2 0.01 0.14 0.01 -0.04 3.95 4.06 1x4nA8 SER 87 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 1x4nA8 GLY 88 H 0.01 0.18 0.10 -0.55 8.43 8.17 1x4nA8 GLY 88 HA2 0.01 -0.05 0.27 -0.51 4.01 3.73 1x4nA8 GLY 88 HA3 0.01 0.22 0.62 -0.51 4.01 4.35 1x4nA8 PRO 89 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1x4nA8 PRO 89 HB2 0.01 0.10 -0.04 -0.04 2.28 2.30 1x4nA8 PRO 89 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1x4nA8 PRO 89 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1x4nA8 PRO 89 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1x4nA8 PRO 89 HD2 0.01 0.16 0.18 -0.04 3.68 3.98 1x4nA8 PRO 89 HD3 0.00 0.10 0.19 -0.04 3.65 3.91 1x4nA8 SER 90 H 0.01 0.06 0.15 -0.55 8.46 8.13 1x4nA8 SER 90 HA 0.01 0.13 0.48 -0.75 4.49 4.35 1x4nA8 SER 90 HB2 0.01 0.02 0.07 -0.04 3.95 4.02 1x4nA8 SER 90 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 1x4nA8 SER 91 H 0.01 0.26 0.15 -0.55 8.46 8.33 1x4nA8 SER 91 HA 0.00 0.12 0.76 -0.75 4.49 4.61 1x4nA8 SER 91 HB2 0.00 -0.05 0.00 -0.04 3.95 3.87 1x4nA8 SER 91 HB3 0.00 0.10 -0.26 -0.04 3.93 3.73 1x4nA8 GLY 92 H 0.00 0.13 0.01 -0.55 8.43 8.03 1x4nA8 GLY 92 HA2 -0.00 0.05 0.18 -0.51 4.01 3.72 1x4nA8 GLY 92 HA3 -0.00 0.14 0.28 -0.51 4.01 3.92