============================================================================= 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 4.934 -28.044 -2.403 -99.200 -91.000 TYR 19 0.840 6.261 2.089 -1.696 -99.200 -91.000 PHE 28 1.000 -5.535 5.790 -9.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4nA14 GLY 1 HA2 0.00 0.00 0.05 -0.51 4.01 3.55 1x4nA14 GLY 1 HA3 0.00 -0.09 0.17 -0.51 4.01 3.58 1x4nA14 SER 2 H 0.00 0.11 0.00 -0.55 8.46 8.02 1x4nA14 SER 2 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 1x4nA14 SER 2 HB2 0.00 -0.02 -0.23 -0.04 3.95 3.66 1x4nA14 SER 2 HB3 0.00 0.18 0.32 -0.04 3.93 4.39 1x4nA14 SER 3 H 0.00 0.92 -0.07 -0.55 8.46 8.76 1x4nA14 SER 3 HA 0.00 0.12 0.89 -0.75 4.49 4.75 1x4nA14 SER 3 HB2 0.00 -0.01 -0.10 -0.04 3.95 3.80 1x4nA14 SER 3 HB3 0.00 0.03 0.15 -0.04 3.93 4.06 1x4nA14 GLY 4 H 0.00 0.22 -0.04 -0.55 8.43 8.07 1x4nA14 GLY 4 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1x4nA14 GLY 4 HA3 0.01 0.12 0.36 -0.51 4.01 3.99 1x4nA14 SER 5 H 0.01 0.19 -0.05 -0.55 8.46 8.06 1x4nA14 SER 5 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1x4nA14 SER 5 HB2 0.00 0.08 -0.31 -0.04 3.95 3.68 1x4nA14 SER 5 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1x4nA14 SER 6 H 0.02 0.24 -0.01 -0.55 8.46 8.16 1x4nA14 SER 6 HA 0.01 0.11 0.71 -0.75 4.49 4.57 1x4nA14 SER 6 HB2 0.02 0.09 -0.01 -0.04 3.95 4.01 1x4nA14 SER 6 HB3 0.01 0.07 -0.06 -0.04 3.93 3.92 1x4nA14 GLY 7 H 0.01 0.14 0.09 -0.55 8.43 8.13 1x4nA14 GLY 7 HA2 0.04 0.02 0.44 -0.51 4.01 3.99 1x4nA14 GLY 7 HA3 0.02 0.04 0.33 -0.51 4.01 3.88 1x4nA14 HIS 8 H 0.09 0.11 0.05 -0.55 8.41 8.12 1x4nA14 HIS 8 HA -0.00 0.12 0.57 -0.75 4.63 4.56 1x4nA14 HIS 8 HB2 -0.00 0.11 -0.30 -0.04 3.26 3.03 1x4nA14 HIS 8 HB3 -0.00 -0.02 0.13 -0.04 3.20 3.27 1x4nA14 HIS 8 HD2 -0.00 0.05 -0.32 -0.04 6.97 6.66 1x4nA14 HIS 8 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 1x4nA14 GLN 9 H 0.09 0.16 0.09 -0.55 8.47 8.26 1x4nA14 GLN 9 HA 0.04 0.21 0.94 -0.75 4.36 4.79 1x4nA14 GLN 9 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 1x4nA14 GLN 9 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 1x4nA14 GLN 9 HG2 0.03 -0.03 0.07 -0.04 2.40 2.43 1x4nA14 GLN 9 HG3 0.03 0.03 -0.06 -0.04 2.39 2.34 1x4nA14 GLN 9 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1x4nA14 GLN 9 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 1x4nA14 GLN 10 H 0.02 0.20 0.08 -0.55 8.47 8.22 1x4nA14 GLN 10 HA 0.03 0.12 0.77 -0.75 4.36 4.52 1x4nA14 GLN 10 HB2 0.06 -0.01 -0.21 -0.04 2.15 1.94 1x4nA14 GLN 10 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1x4nA14 GLN 10 HG2 0.05 0.07 0.15 -0.04 2.40 2.63 1x4nA14 GLN 10 HG3 0.08 -0.03 -0.02 -0.04 2.39 2.38 1x4nA14 GLN 10 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1x4nA14 GLN 10 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1x4nA14 GLN 11 H 0.01 0.14 0.10 -0.55 8.47 8.17 1x4nA14 GLN 11 HA 0.00 0.24 0.99 -0.75 4.36 4.83 1x4nA14 GLN 11 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 1x4nA14 GLN 11 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1x4nA14 GLN 11 HG2 -0.00 -0.08 0.11 -0.04 2.40 2.39 1x4nA14 GLN 11 HG3 -0.00 0.03 0.21 -0.04 2.39 2.59 1x4nA14 GLN 11 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1x4nA14 GLN 11 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1x4nA14 ARG 12 H -0.00 0.30 0.28 -0.55 8.46 8.49 1x4nA14 ARG 12 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1x4nA14 ARG 12 HB2 0.00 -0.13 0.19 -0.04 1.90 1.91 1x4nA14 ARG 12 HB3 0.00 0.24 -0.02 -0.04 1.80 1.98 1x4nA14 ARG 12 HG2 -0.00 -0.04 -0.16 -0.04 1.67 1.42 1x4nA14 ARG 12 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1x4nA14 ARG 12 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1x4nA14 ARG 12 HD3 0.00 0.06 -0.36 -0.04 3.22 2.88 1x4nA14 SER 13 H -0.00 0.09 0.11 -0.55 8.46 8.12 1x4nA14 SER 13 HA -0.00 0.01 0.41 -0.75 4.49 4.16 1x4nA14 SER 13 HB2 -0.00 0.02 -0.42 -0.04 3.95 3.51 1x4nA14 SER 13 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1x4nA14 VAL 14 H -0.00 0.21 0.20 -0.55 8.24 8.10 1x4nA14 VAL 14 HA -0.00 0.29 0.80 -0.75 4.13 4.46 1x4nA14 VAL 14 HB -0.00 -0.01 0.02 -0.04 2.12 2.09 1x4nA14 VAL 14 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.96 1x4nA14 VAL 14 HG23 -0.00 -0.04 -0.32 -0.04 0.95 0.55 1x4nA14 MET 15 H -0.00 0.48 0.37 -0.55 8.47 8.77 1x4nA14 MET 15 HA -0.00 0.19 0.93 -0.75 4.52 4.88 1x4nA14 MET 15 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1x4nA14 MET 15 HB3 -0.00 0.02 -0.10 -0.04 2.03 1.90 1x4nA14 MET 15 HG2 -0.01 -0.06 -0.12 -0.04 2.63 2.40 1x4nA14 MET 15 HG3 -0.01 0.27 0.06 -0.04 2.56 2.85 1x4nA14 MET 15 HE3 0.00 0.04 -0.14 -0.04 2.10 1.96 1x4nA14 THR 16 H 0.00 0.20 0.20 -0.55 8.28 8.13 1x4nA14 THR 16 HA 0.00 0.51 1.16 -0.75 4.39 5.31 1x4nA14 THR 16 HB 0.01 -0.04 0.12 -0.04 4.32 4.36 1x4nA14 THR 16 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1x4nA14 GLU 17 H 0.01 0.46 0.33 -0.55 8.60 8.85 1x4nA14 GLU 17 HA 0.02 0.20 0.98 -0.75 4.29 4.74 1x4nA14 GLU 17 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.92 1x4nA14 GLU 17 HB3 0.04 0.02 -0.10 -0.04 1.99 1.90 1x4nA14 GLU 17 HG2 0.04 -0.02 0.06 -0.04 2.34 2.38 1x4nA14 GLU 17 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 1x4nA14 GLU 18 H 0.04 0.20 0.11 -0.55 8.60 8.40 1x4nA14 GLU 18 HA 0.05 0.21 0.94 -0.75 4.29 4.73 1x4nA14 GLU 18 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 1x4nA14 GLU 18 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 1x4nA14 GLU 18 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.10 1x4nA14 GLU 18 HG3 0.02 0.00 -0.16 -0.04 2.34 2.17 1x4nA14 TYR 19 H 0.15 0.61 0.18 -0.55 8.29 8.67 1x4nA14 TYR 19 HA -0.00 0.13 0.92 -0.75 4.56 4.85 1x4nA14 TYR 19 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.95 1x4nA14 TYR 19 HB3 -0.01 0.08 0.18 -0.04 2.98 3.19 1x4nA14 TYR 19 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.98 1x4nA14 TYR 19 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1x4nA14 LYS 20 H -0.26 0.18 0.13 -0.55 8.42 7.91 1x4nA14 LYS 20 HA -0.08 0.24 0.67 -0.75 4.32 4.39 1x4nA14 LYS 20 HB2 -0.13 0.01 0.05 -0.04 1.87 1.76 1x4nA14 LYS 20 HB3 -0.10 -0.01 -0.15 -0.04 1.79 1.49 1x4nA14 LYS 20 HG2 -0.04 -0.03 -0.29 -0.04 1.46 1.06 1x4nA14 LYS 20 HG3 -0.04 0.01 -0.16 -0.04 1.46 1.23 1x4nA14 LYS 20 HD2 -0.04 -0.03 -0.12 -0.04 1.69 1.45 1x4nA14 LYS 20 HD3 -0.03 0.08 -0.20 -0.04 1.68 1.49 1x4nA14 LYS 20 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1x4nA14 LYS 20 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1x4nA14 VAL 21 H -0.07 0.44 0.20 -0.55 8.24 8.27 1x4nA14 VAL 21 HA -0.13 0.24 0.83 -0.75 4.13 4.31 1x4nA14 VAL 21 HB 0.00 -0.00 -0.02 -0.04 2.12 2.06 1x4nA14 VAL 21 HG13 0.05 0.04 -0.15 -0.04 0.97 0.87 1x4nA14 VAL 21 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 1x4nA14 PRO 22 HA -0.01 0.17 0.68 -0.51 4.44 4.77 1x4nA14 PRO 22 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 1x4nA14 PRO 22 HB3 -0.00 0.11 0.10 -0.04 2.02 2.19 1x4nA14 PRO 22 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 1x4nA14 PRO 22 HG3 0.00 0.13 0.07 -0.04 2.03 2.20 1x4nA14 PRO 22 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1x4nA14 PRO 22 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 1x4nA14 ASP 23 H -0.00 0.60 0.46 -0.55 8.40 8.91 1x4nA14 ASP 23 HA 0.01 -0.00 0.39 -0.75 4.63 4.28 1x4nA14 ASP 23 HB2 0.00 0.15 0.11 -0.04 2.71 2.93 1x4nA14 ASP 23 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 1x4nA14 GLY 24 H 0.02 0.10 -0.36 -0.55 8.43 7.65 1x4nA14 GLY 24 HA2 0.03 0.09 0.39 -0.51 4.01 4.00 1x4nA14 GLY 24 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1x4nA14 MET 25 H 0.04 0.55 -0.48 -0.55 8.47 8.03 1x4nA14 MET 25 HA 0.15 0.25 0.97 -0.75 4.52 5.14 1x4nA14 MET 25 HB2 0.05 0.05 0.12 -0.04 2.15 2.34 1x4nA14 MET 25 HB3 0.11 -0.03 -0.08 -0.04 2.03 1.99 1x4nA14 MET 25 HG2 0.06 -0.14 -0.27 -0.04 2.63 2.24 1x4nA14 MET 25 HG3 0.07 0.01 0.00 -0.04 2.56 2.60 1x4nA14 MET 25 HE3 0.23 -0.05 -0.04 -0.04 2.10 2.21 1x4nA14 VAL 26 H 0.03 0.58 0.16 -0.55 8.24 8.47 1x4nA14 VAL 26 HA -0.00 0.05 0.33 -0.75 4.13 3.75 1x4nA14 VAL 26 HB 0.01 0.01 -0.07 -0.04 2.12 2.04 1x4nA14 VAL 26 HG13 0.02 0.07 -0.00 -0.04 0.97 1.01 1x4nA14 VAL 26 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1x4nA14 GLY 27 H 0.05 0.39 -0.25 -0.55 8.43 8.07 1x4nA14 GLY 27 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 1x4nA14 GLY 27 HA3 0.06 0.10 0.22 -0.51 4.01 3.89 1x4nA14 PHE 28 H 0.17 0.67 -0.54 -0.55 8.34 8.09 1x4nA14 PHE 28 HA 0.01 0.01 0.75 -0.75 4.62 4.63 1x4nA14 PHE 28 HB2 0.01 -0.05 0.05 -0.04 3.15 3.12 1x4nA14 PHE 28 HB3 0.01 0.23 0.15 -0.04 3.06 3.40 1x4nA14 PHE 28 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 1x4nA14 PHE 28 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1x4nA14 PHE 28 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1x4nA14 ILE 29 H -0.07 0.35 0.02 -0.55 8.25 8.00 1x4nA14 ILE 29 HA -0.51 0.08 0.33 -0.75 4.18 3.32 1x4nA14 ILE 29 HB -0.07 0.02 0.12 -0.04 1.89 1.92 1x4nA14 ILE 29 HG12 -0.21 0.04 -0.11 -0.04 1.49 1.17 1x4nA14 ILE 29 HG13 -0.07 0.13 -0.48 -0.04 1.21 0.75 1x4nA14 ILE 29 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1x4nA14 ILE 29 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 1x4nA14 ILE 30 H -0.04 0.48 -0.30 -0.55 8.25 7.83 1x4nA14 ILE 30 HA -0.04 0.03 0.35 -0.75 4.18 3.77 1x4nA14 ILE 30 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 1x4nA14 ILE 30 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 1x4nA14 ILE 30 HG13 -0.02 0.00 -0.06 -0.04 1.21 1.10 1x4nA14 ILE 30 HG23 -0.00 -0.04 -0.27 -0.04 0.93 0.58 1x4nA14 ILE 30 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 1x4nA14 GLY 31 H 0.02 0.25 -0.13 -0.55 8.43 8.02 1x4nA14 GLY 31 HA2 0.08 0.20 0.32 -0.51 4.01 4.10 1x4nA14 GLY 31 HA3 0.01 -0.06 0.73 -0.51 4.01 4.18 1x4nA14 ARG 32 H 0.05 0.18 0.12 -0.55 8.46 8.26 1x4nA14 ARG 32 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1x4nA14 ARG 32 HB2 0.04 -0.01 -0.18 -0.04 1.90 1.71 1x4nA14 ARG 32 HB3 0.02 0.06 0.17 -0.04 1.80 2.01 1x4nA14 ARG 32 HG2 0.03 -0.01 0.10 -0.04 1.67 1.76 1x4nA14 ARG 32 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 1x4nA14 ARG 32 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1x4nA14 ARG 32 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1x4nA14 GLY 33 H 0.01 0.13 -0.06 -0.55 8.43 7.97 1x4nA14 GLY 33 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1x4nA14 GLY 33 HA3 0.01 0.23 0.72 -0.51 4.01 4.45 1x4nA14 GLY 34 H 0.00 0.17 -0.91 -0.55 8.43 7.15 1x4nA14 GLY 34 HA2 -0.01 0.00 0.18 -0.51 4.01 3.68 1x4nA14 GLY 34 HA3 -0.01 0.22 0.87 -0.51 4.01 4.58 1x4nA14 GLU 35 H 0.00 0.30 0.12 -0.55 8.60 8.48 1x4nA14 GLU 35 HA -0.01 0.11 0.77 -0.75 4.29 4.41 1x4nA14 GLU 35 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1x4nA14 GLU 35 HB3 0.01 0.18 0.21 -0.04 1.99 2.34 1x4nA14 GLU 35 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1x4nA14 GLU 35 HG3 -0.00 -0.07 0.14 -0.04 2.34 2.37 1x4nA14 GLN 36 H -0.02 0.32 0.40 -0.55 8.47 8.62 1x4nA14 GLN 36 HA -0.03 0.05 0.52 -0.75 4.36 4.15 1x4nA14 GLN 36 HB2 -0.02 -0.12 0.04 -0.04 2.15 2.02 1x4nA14 GLN 36 HB3 -0.10 0.08 -0.71 -0.04 2.02 1.25 1x4nA14 GLN 36 HG2 -0.38 0.09 -0.08 -0.04 2.40 1.99 1x4nA14 GLN 36 HG3 -0.14 -0.07 0.01 -0.04 2.39 2.15 1x4nA14 GLN 36 HE21 -0.29 0.01 -0.02 -0.04 6.97 6.63 1x4nA14 GLN 36 HE22 0.14 -0.04 -0.01 -0.04 7.69 7.74 1x4nA14 ILE 37 H -0.05 0.29 -0.10 -0.55 8.25 7.85 1x4nA14 ILE 37 HA -0.07 0.12 0.54 -0.75 4.18 4.02 1x4nA14 ILE 37 HB -0.05 0.12 -0.04 -0.04 1.89 1.87 1x4nA14 ILE 37 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1x4nA14 ILE 37 HG13 -0.03 -0.09 -0.10 -0.04 1.21 0.95 1x4nA14 ILE 37 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.89 1x4nA14 ILE 37 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 1x4nA14 SER 38 H -0.02 0.38 -0.17 -0.55 8.46 8.10 1x4nA14 SER 38 HA -0.02 0.02 0.36 -0.75 4.49 4.09 1x4nA14 SER 38 HB2 -0.01 0.25 0.24 -0.04 3.95 4.39 1x4nA14 SER 38 HB3 -0.01 0.07 0.16 -0.04 3.93 4.10 1x4nA14 ARG 39 H -0.02 0.43 -0.40 -0.55 8.46 7.92 1x4nA14 ARG 39 HA -0.01 0.00 0.33 -0.75 4.34 3.91 1x4nA14 ARG 39 HB2 -0.02 0.19 0.13 -0.04 1.90 2.17 1x4nA14 ARG 39 HB3 -0.02 0.06 -0.05 -0.04 1.80 1.75 1x4nA14 ARG 39 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1x4nA14 ARG 39 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 1x4nA14 ARG 39 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1x4nA14 ARG 39 HD3 -0.00 0.09 0.05 -0.04 3.22 3.32 1x4nA14 ILE 40 H -0.03 0.47 -0.46 -0.55 8.25 7.68 1x4nA14 ILE 40 HA -0.03 0.02 0.58 -0.75 4.18 4.00 1x4nA14 ILE 40 HB -0.05 0.11 0.12 -0.04 1.89 2.04 1x4nA14 ILE 40 HG12 -0.05 -0.07 0.00 -0.04 1.49 1.33 1x4nA14 ILE 40 HG13 -0.05 0.23 0.18 -0.04 1.21 1.52 1x4nA14 ILE 40 HG23 -0.05 -0.04 -0.05 -0.04 0.93 0.74 1x4nA14 ILE 40 HD13 -0.09 -0.00 -0.08 -0.04 0.88 0.68 1x4nA14 GLN 41 H -0.03 0.53 0.02 -0.55 8.47 8.44 1x4nA14 GLN 41 HA -0.03 0.05 0.47 -0.75 4.36 4.11 1x4nA14 GLN 41 HB2 -0.02 0.02 0.16 -0.04 2.15 2.28 1x4nA14 GLN 41 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1x4nA14 GLN 41 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.37 1x4nA14 GLN 41 HG3 -0.03 0.01 -0.10 -0.04 2.39 2.23 1x4nA14 GLN 41 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1x4nA14 GLN 41 HE22 -0.01 0.06 0.05 -0.04 7.69 7.75 1x4nA14 GLN 42 H -0.02 0.65 -0.14 -0.55 8.47 8.42 1x4nA14 GLN 42 HA -0.01 0.10 0.63 -0.75 4.36 4.32 1x4nA14 GLN 42 HB2 -0.01 0.05 0.06 -0.04 2.15 2.20 1x4nA14 GLN 42 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.93 1x4nA14 GLN 42 HG2 -0.01 -0.03 -0.11 -0.04 2.40 2.21 1x4nA14 GLN 42 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 1x4nA14 GLN 42 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.88 1x4nA14 GLN 42 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1x4nA14 GLU 43 H -0.02 0.44 -0.17 -0.55 8.60 8.30 1x4nA14 GLU 43 HA -0.01 0.02 0.44 -0.75 4.29 3.98 1x4nA14 GLU 43 HB2 -0.02 0.09 0.36 -0.04 2.09 2.47 1x4nA14 GLU 43 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 1x4nA14 GLU 43 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.37 1x4nA14 GLU 43 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 1x4nA14 SER 44 H -0.03 0.55 -0.07 -0.55 8.46 8.37 1x4nA14 SER 44 HA -0.02 0.13 0.64 -0.75 4.49 4.49 1x4nA14 SER 44 HB2 -0.04 -0.07 0.13 -0.04 3.95 3.93 1x4nA14 SER 44 HB3 -0.04 -0.03 -0.10 -0.04 3.93 3.73 1x4nA14 GLY 45 H -0.02 0.07 -0.69 -0.55 8.43 7.24 1x4nA14 GLY 45 HA2 -0.01 0.14 0.39 -0.51 4.01 4.02 1x4nA14 GLY 45 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.82 1x4nA14 CYS 46 H -0.03 0.06 -0.18 -0.55 8.50 7.80 1x4nA14 CYS 46 HA -0.02 0.15 0.89 -0.75 4.58 4.85 1x4nA14 CYS 46 HB2 -0.04 0.03 -0.27 -0.04 2.97 2.65 1x4nA14 CYS 46 HB3 -0.04 0.04 -0.23 -0.04 2.97 2.69 1x4nA14 LYS 47 H -0.02 0.39 0.26 -0.55 8.42 8.50 1x4nA14 LYS 47 HA -0.01 0.15 0.73 -0.75 4.32 4.43 1x4nA14 LYS 47 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 1x4nA14 LYS 47 HB3 -0.01 -0.14 0.17 -0.04 1.79 1.77 1x4nA14 LYS 47 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.31 1x4nA14 LYS 47 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1x4nA14 LYS 47 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1x4nA14 LYS 47 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1x4nA14 LYS 47 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1x4nA14 LYS 47 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1x4nA14 ILE 48 H -0.01 0.21 0.07 -0.55 8.25 7.97 1x4nA14 ILE 48 HA -0.01 0.21 0.76 -0.75 4.18 4.39 1x4nA14 ILE 48 HB -0.02 -0.01 0.02 -0.04 1.89 1.84 1x4nA14 ILE 48 HG12 -0.04 0.01 -0.22 -0.04 1.49 1.20 1x4nA14 ILE 48 HG13 -0.03 0.02 -0.98 -0.04 1.21 0.17 1x4nA14 ILE 48 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1x4nA14 ILE 48 HD13 -0.04 0.01 -0.25 -0.04 0.88 0.55 1x4nA14 GLN 49 H 0.01 0.92 0.12 -0.55 8.47 8.97 1x4nA14 GLN 49 HA 0.00 0.15 0.85 -0.75 4.36 4.61 1x4nA14 GLN 49 HB2 0.01 0.09 0.21 -0.04 2.15 2.42 1x4nA14 GLN 49 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1x4nA14 GLN 49 HG2 0.00 0.03 -0.03 -0.04 2.40 2.36 1x4nA14 GLN 49 HG3 0.00 -0.05 -0.17 -0.04 2.39 2.13 1x4nA14 GLN 49 HE21 -0.00 -0.01 -0.13 -0.04 6.97 6.79 1x4nA14 GLN 49 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 1x4nA14 ILE 50 H 0.00 0.27 0.10 -0.55 8.25 8.07 1x4nA14 ILE 50 HA 0.01 0.20 0.93 -0.75 4.18 4.57 1x4nA14 ILE 50 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1x4nA14 ILE 50 HG12 0.02 -0.02 -0.32 -0.04 1.49 1.13 1x4nA14 ILE 50 HG13 0.00 0.08 -0.22 -0.04 1.21 1.03 1x4nA14 ILE 50 HG23 0.01 0.05 -0.13 -0.04 0.93 0.82 1x4nA14 ILE 50 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1x4nA14 ALA 51 H 0.01 0.29 0.17 -0.55 8.40 8.32 1x4nA14 ALA 51 HA 0.00 0.06 0.39 -0.75 4.34 4.04 1x4nA14 ALA 51 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1x4nA14 PRO 52 HA 0.00 0.14 0.52 -0.51 4.44 4.60 1x4nA14 PRO 52 HB2 0.00 0.00 0.11 -0.04 2.28 2.35 1x4nA14 PRO 52 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1x4nA14 PRO 52 HG2 0.00 -0.03 0.17 -0.04 2.03 2.13 1x4nA14 PRO 52 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1x4nA14 PRO 52 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1x4nA14 PRO 52 HD3 0.00 0.14 0.21 -0.04 3.65 3.97 1x4nA14 ASP 53 H 0.00 0.11 0.12 -0.55 8.40 8.09 1x4nA14 ASP 53 HA 0.00 0.15 0.59 -0.75 4.63 4.62 1x4nA14 ASP 53 HB2 0.00 -0.01 0.18 -0.04 2.71 2.85 1x4nA14 ASP 53 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1x4nA14 SER 54 H 0.00 0.22 0.05 -0.55 8.46 8.19 1x4nA14 SER 54 HA 0.00 0.13 0.56 -0.75 4.49 4.43 1x4nA14 SER 54 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 1x4nA14 SER 54 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.85 1x4nA14 GLY 55 H 0.00 0.26 -0.79 -0.55 8.43 7.35 1x4nA14 GLY 55 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1x4nA14 GLY 55 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.79 1x4nA14 GLY 56 H -0.00 -0.01 0.29 -0.55 8.43 8.16 1x4nA14 GLY 56 HA2 -0.00 0.14 0.62 -0.51 4.01 4.26 1x4nA14 GLY 56 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1x4nA14 LEU 57 H -0.00 0.45 0.28 -0.55 8.37 8.55 1x4nA14 LEU 57 HA -0.01 0.18 0.85 -0.75 4.35 4.63 1x4nA14 LEU 57 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 1x4nA14 LEU 57 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1x4nA14 LEU 57 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 1x4nA14 LEU 57 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1x4nA14 LEU 57 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 1x4nA14 PRO 58 HA -0.01 0.13 0.54 -0.51 4.44 4.60 1x4nA14 PRO 58 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1x4nA14 PRO 58 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1x4nA14 PRO 58 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 1x4nA14 PRO 58 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1x4nA14 PRO 58 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 1x4nA14 PRO 58 HD3 -0.01 0.21 0.29 -0.04 3.65 4.10 1x4nA14 GLU 59 H -0.02 0.13 -0.03 -0.55 8.60 8.13 1x4nA14 GLU 59 HA -0.02 0.10 1.14 -0.75 4.29 4.76 1x4nA14 GLU 59 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 1x4nA14 GLU 59 HB3 -0.06 -0.03 -0.14 -0.04 1.99 1.72 1x4nA14 GLU 59 HG2 -0.06 0.02 -0.35 -0.04 2.34 1.91 1x4nA14 GLU 59 HG3 -0.03 -0.02 -0.33 -0.04 2.34 1.92 1x4nA14 ARG 60 H -0.02 0.54 0.27 -0.55 8.46 8.70 1x4nA14 ARG 60 HA -0.01 0.12 0.72 -0.75 4.34 4.43 1x4nA14 ARG 60 HB2 0.00 0.00 0.01 -0.04 1.90 1.88 1x4nA14 ARG 60 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 1x4nA14 ARG 60 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 1x4nA14 ARG 60 HG3 0.01 0.14 -0.45 -0.04 1.67 1.33 1x4nA14 ARG 60 HD2 0.00 -0.06 -0.12 -0.04 3.22 3.00 1x4nA14 ARG 60 HD3 0.01 0.41 -0.15 -0.04 3.22 3.45 1x4nA14 SER 61 H -0.00 0.14 0.15 -0.55 8.46 8.20 1x4nA14 SER 61 HA -0.00 0.07 0.41 -0.75 4.49 4.21 1x4nA14 SER 61 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1x4nA14 SER 61 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 1x4nA14 CYS 62 H 0.05 0.49 0.18 -0.55 8.50 8.66 1x4nA14 CYS 62 HA 0.03 0.31 1.00 -0.75 4.58 5.17 1x4nA14 CYS 62 HB2 0.14 0.06 0.12 -0.04 2.97 3.25 1x4nA14 CYS 62 HB3 0.06 -0.06 -0.19 -0.04 2.97 2.74 1x4nA14 MET 63 H 0.02 0.57 0.22 -0.55 8.47 8.74 1x4nA14 MET 63 HA 0.03 0.20 0.80 -0.75 4.52 4.80 1x4nA14 MET 63 HB2 0.01 -0.02 0.19 -0.04 2.15 2.28 1x4nA14 MET 63 HB3 0.01 0.03 0.00 -0.04 2.03 2.03 1x4nA14 MET 63 HG2 0.02 0.01 -0.03 -0.04 2.63 2.59 1x4nA14 MET 63 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.51 1x4nA14 MET 63 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.96 1x4nA14 LEU 64 H 0.02 0.52 0.45 -0.55 8.37 8.82 1x4nA14 LEU 64 HA -0.01 0.38 0.95 -0.75 4.35 4.93 1x4nA14 LEU 64 HB2 -0.01 -0.12 0.13 -0.04 1.64 1.59 1x4nA14 LEU 64 HB3 -0.03 0.00 0.07 -0.04 1.64 1.63 1x4nA14 LEU 64 HG -0.00 -0.02 -0.27 -0.04 1.64 1.31 1x4nA14 LEU 64 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1x4nA14 LEU 64 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 1x4nA14 THR 65 H -0.01 0.33 0.24 -0.55 8.28 8.30 1x4nA14 THR 65 HA -0.01 0.46 0.97 -0.75 4.39 5.06 1x4nA14 THR 65 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 1x4nA14 THR 65 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 1x4nA14 GLY 66 H -0.01 0.40 0.35 -0.55 8.43 8.63 1x4nA14 GLY 66 HA2 -0.01 0.06 0.37 -0.51 4.01 3.93 1x4nA14 GLY 66 HA3 -0.01 0.13 0.81 -0.51 4.01 4.43 1x4nA14 THR 67 H -0.01 0.18 0.19 -0.55 8.28 8.08 1x4nA14 THR 67 HA -0.01 0.31 0.63 -0.75 4.39 4.57 1x4nA14 THR 67 HB -0.01 -0.13 0.17 -0.04 4.32 4.31 1x4nA14 THR 67 HG23 -0.00 0.08 0.08 -0.04 1.22 1.33 1x4nA14 PRO 68 HA -0.02 0.14 0.54 -0.51 4.44 4.59 1x4nA14 PRO 68 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 1x4nA14 PRO 68 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1x4nA14 PRO 68 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1x4nA14 PRO 68 HG3 -0.01 0.11 0.09 -0.04 2.03 2.19 1x4nA14 PRO 68 HD2 -0.01 0.06 0.29 -0.04 3.68 3.98 1x4nA14 PRO 68 HD3 -0.01 0.30 0.27 -0.04 3.65 4.17 1x4nA14 GLU 69 H -0.01 0.19 -0.02 -0.55 8.60 8.21 1x4nA14 GLU 69 HA -0.02 0.14 0.51 -0.75 4.29 4.17 1x4nA14 GLU 69 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1x4nA14 GLU 69 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.01 1x4nA14 GLU 69 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 1x4nA14 GLU 69 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1x4nA14 SER 70 H -0.02 0.03 -0.60 -0.55 8.46 7.32 1x4nA14 SER 70 HA -0.03 0.23 0.70 -0.75 4.49 4.64 1x4nA14 SER 70 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.85 1x4nA14 SER 70 HB3 -0.03 0.11 -0.20 -0.04 3.93 3.77 1x4nA14 VAL 71 H -0.03 0.32 -0.17 -0.55 8.24 7.81 1x4nA14 VAL 71 HA -0.07 0.07 0.30 -0.75 4.13 3.67 1x4nA14 VAL 71 HB -0.03 0.04 0.10 -0.04 2.12 2.18 1x4nA14 VAL 71 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1x4nA14 VAL 71 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1x4nA14 GLN 72 H -0.05 0.31 -0.37 -0.55 8.47 7.81 1x4nA14 GLN 72 HA -0.08 0.08 0.44 -0.75 4.36 4.04 1x4nA14 GLN 72 HB2 -0.03 0.12 0.12 -0.04 2.15 2.31 1x4nA14 GLN 72 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.91 1x4nA14 GLN 72 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.34 1x4nA14 GLN 72 HG3 -0.03 -0.02 -0.00 -0.04 2.39 2.30 1x4nA14 GLN 72 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1x4nA14 GLN 72 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.56 1x4nA14 SER 73 H -0.04 0.32 -0.18 -0.55 8.46 8.01 1x4nA14 SER 73 HA -0.04 0.01 0.32 -0.75 4.49 4.03 1x4nA14 SER 73 HB2 -0.04 0.02 0.17 -0.04 3.95 4.06 1x4nA14 SER 73 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.91 1x4nA14 ALA 74 H -0.07 0.68 -0.28 -0.55 8.40 8.19 1x4nA14 ALA 74 HA -0.07 0.03 0.36 -0.75 4.34 3.92 1x4nA14 ALA 74 HB3 -0.08 0.05 -0.03 -0.04 1.41 1.31 1x4nA14 LYS 75 H -0.19 0.51 -0.25 -0.55 8.42 7.94 1x4nA14 LYS 75 HA -0.56 -0.04 0.33 -0.75 4.32 3.29 1x4nA14 LYS 75 HB2 -0.23 0.14 0.30 -0.04 1.87 2.04 1x4nA14 LYS 75 HB3 -0.38 -0.09 0.01 -0.04 1.79 1.29 1x4nA14 LYS 75 HG2 -1.88 -0.09 0.03 -0.04 1.46 -0.53 1x4nA14 LYS 75 HG3 -0.55 0.01 0.08 -0.04 1.46 0.97 1x4nA14 LYS 75 HD2 -0.17 -0.10 -0.09 -0.04 1.69 1.30 1x4nA14 LYS 75 HD3 -0.16 0.04 -0.24 -0.04 1.68 1.28 1x4nA14 LYS 75 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 1x4nA14 LYS 75 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 1x4nA14 ARG 76 H -0.09 0.71 -0.28 -0.55 8.46 8.25 1x4nA14 ARG 76 HA -0.01 -0.06 0.36 -0.75 4.34 3.87 1x4nA14 ARG 76 HB2 -0.03 0.27 0.17 -0.04 1.90 2.26 1x4nA14 ARG 76 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.67 1x4nA14 ARG 76 HG2 -0.04 0.09 0.00 -0.04 1.67 1.69 1x4nA14 ARG 76 HG3 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1x4nA14 ARG 76 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1x4nA14 ARG 76 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1x4nA14 LEU 77 H -0.05 0.54 -0.02 -0.55 8.37 8.29 1x4nA14 LEU 77 HA -0.02 -0.04 0.36 -0.75 4.35 3.90 1x4nA14 LEU 77 HB2 -0.05 0.15 0.20 -0.04 1.64 1.90 1x4nA14 LEU 77 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.57 1x4nA14 LEU 77 HG -0.03 0.02 0.06 -0.04 1.64 1.65 1x4nA14 LEU 77 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1x4nA14 LEU 77 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1x4nA14 LEU 78 H -0.06 0.47 -0.53 -0.55 8.37 7.71 1x4nA14 LEU 78 HA -0.02 0.03 0.50 -0.75 4.35 4.11 1x4nA14 LEU 78 HB2 -0.03 0.16 0.20 -0.04 1.64 1.93 1x4nA14 LEU 78 HB3 0.15 -0.09 -0.04 -0.04 1.64 1.62 1x4nA14 LEU 78 HG -0.08 0.17 -0.18 -0.04 1.64 1.50 1x4nA14 LEU 78 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.65 1x4nA14 LEU 78 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1x4nA14 ASP 79 H 0.10 0.80 0.21 -0.55 8.40 8.96 1x4nA14 ASP 79 HA 0.12 -0.04 0.34 -0.75 4.63 4.30 1x4nA14 ASP 79 HB2 0.20 0.02 0.11 -0.04 2.71 3.00 1x4nA14 ASP 79 HB3 0.07 0.06 0.14 -0.04 2.70 2.92 1x4nA14 GLN 80 H 0.03 0.92 -0.18 -0.55 8.47 8.70 1x4nA14 GLN 80 HA 0.03 -0.07 0.29 -0.75 4.36 3.87 1x4nA14 GLN 80 HB2 0.01 0.21 0.07 -0.04 2.15 2.40 1x4nA14 GLN 80 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.92 1x4nA14 GLN 80 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 1x4nA14 GLN 80 HG3 0.01 0.01 -0.08 -0.04 2.39 2.29 1x4nA14 GLN 80 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1x4nA14 GLN 80 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1x4nA14 ILE 81 H 0.02 0.47 -0.23 -0.55 8.25 7.95 1x4nA14 ILE 81 HA 0.11 -0.04 0.34 -0.75 4.18 3.84 1x4nA14 ILE 81 HB -0.05 0.26 0.20 -0.04 1.89 2.26 1x4nA14 ILE 81 HG12 -0.11 -0.08 0.04 -0.04 1.49 1.29 1x4nA14 ILE 81 HG13 -0.06 0.16 0.14 -0.04 1.21 1.40 1x4nA14 ILE 81 HG23 -0.15 -0.04 -0.18 -0.04 0.93 0.52 1x4nA14 ILE 81 HD13 -0.34 -0.02 -0.01 -0.04 0.88 0.48 1x4nA14 VAL 82 H 0.06 0.38 -0.21 -0.55 8.24 7.92 1x4nA14 VAL 82 HA 0.09 0.05 0.36 -0.75 4.13 3.87 1x4nA14 VAL 82 HB 0.05 0.09 0.20 -0.04 2.12 2.42 1x4nA14 VAL 82 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1x4nA14 VAL 82 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 1x4nA14 GLU 83 H 0.05 0.82 0.06 -0.55 8.60 8.99 1x4nA14 GLU 83 HA 0.03 -0.06 0.29 -0.75 4.29 3.80 1x4nA14 GLU 83 HB2 0.04 -0.04 -0.02 -0.04 2.09 2.03 1x4nA14 GLU 83 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1x4nA14 GLU 83 HG2 0.02 0.01 -0.04 -0.04 2.34 2.30 1x4nA14 GLU 83 HG3 0.02 -0.05 0.01 -0.04 2.34 2.29 1x4nA14 LYS 84 H 0.06 1.05 -0.21 -0.55 8.42 8.77 1x4nA14 LYS 84 HA 0.04 -0.04 0.45 -0.75 4.32 4.01 1x4nA14 LYS 84 HB2 0.09 0.20 0.05 -0.04 1.87 2.17 1x4nA14 LYS 84 HB3 0.09 -0.06 -0.03 -0.04 1.79 1.76 1x4nA14 LYS 84 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1x4nA14 LYS 84 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 1x4nA14 LYS 84 HD2 0.04 -0.06 -0.04 -0.04 1.69 1.58 1x4nA14 LYS 84 HD3 0.05 0.03 -0.14 -0.04 1.68 1.57 1x4nA14 LYS 84 HE2 0.07 -0.00 -0.10 -0.04 2.99 2.92 1x4nA14 LYS 84 HE3 0.09 0.02 -0.04 -0.04 2.99 3.02 1x4nA14 GLY 85 H 0.09 0.54 -0.25 -0.55 8.43 8.27 1x4nA14 GLY 85 HA2 0.02 0.09 0.80 -0.51 4.01 4.40 1x4nA14 GLY 85 HA3 0.06 -0.08 0.37 -0.51 4.01 3.85 1x4nA14 ARG 86 H 0.02 0.21 -0.29 -0.55 8.46 7.85 1x4nA14 ARG 86 HA 0.03 0.11 0.79 -0.75 4.34 4.51 1x4nA14 ARG 86 HB2 0.02 0.25 0.12 -0.04 1.90 2.25 1x4nA14 ARG 86 HB3 0.01 -0.08 -0.06 -0.04 1.80 1.63 1x4nA14 ARG 86 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.56 1x4nA14 ARG 86 HG3 0.03 -0.04 -0.25 -0.04 1.67 1.37 1x4nA14 ARG 86 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1x4nA14 ARG 86 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 1x4nA14 SER 87 H 0.01 0.23 0.05 -0.55 8.46 8.21 1x4nA14 SER 87 HA 0.00 0.11 0.75 -0.75 4.49 4.60 1x4nA14 SER 87 HB2 0.00 -0.01 -0.19 -0.04 3.95 3.71 1x4nA14 SER 87 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 1x4nA14 GLY 88 H -0.01 0.11 -0.05 -0.55 8.43 7.94 1x4nA14 GLY 88 HA2 -0.01 0.05 0.30 -0.51 4.01 3.85 1x4nA14 GLY 88 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 1x4nA14 PRO 89 HA -0.04 0.05 0.53 -0.51 4.44 4.48 1x4nA14 PRO 89 HB2 -0.02 0.06 0.09 -0.04 2.28 2.36 1x4nA14 PRO 89 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1x4nA14 PRO 89 HG2 -0.01 0.07 0.12 -0.04 2.03 2.17 1x4nA14 PRO 89 HG3 -0.01 0.01 0.08 -0.04 2.03 2.08 1x4nA14 PRO 89 HD2 -0.01 0.15 0.12 -0.04 3.68 3.90 1x4nA14 PRO 89 HD3 -0.01 0.01 0.18 -0.04 3.65 3.78 1x4nA14 SER 90 H -0.06 0.18 0.18 -0.55 8.46 8.22 1x4nA14 SER 90 HA -0.06 -0.07 0.38 -0.75 4.49 3.98 1x4nA14 SER 90 HB2 -0.06 -0.05 -0.06 -0.04 3.95 3.74 1x4nA14 SER 90 HB3 -0.04 0.20 -0.01 -0.04 3.93 4.04 1x4nA14 SER 91 H -0.03 0.07 0.03 -0.55 8.46 7.99 1x4nA14 SER 91 HA -0.02 0.13 0.33 -0.75 4.49 4.19 1x4nA14 SER 91 HB2 -0.01 0.08 0.08 -0.04 3.95 4.05 1x4nA14 SER 91 HB3 -0.02 -0.12 0.13 -0.04 3.93 3.88 1x4nA14 GLY 92 H -0.02 -0.01 -0.08 -0.55 8.43 7.78 1x4nA14 GLY 92 HA2 -0.01 0.27 0.63 -0.51 4.01 4.38 1x4nA14 GLY 92 HA3 -0.01 0.02 0.13 -0.51 4.01 3.64