============================================================================= 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 7.090 -19.875 -5.586 -99.200 -91.000 TYR 19 0.840 6.125 2.252 -1.764 -99.200 -91.000 PHE 28 1.000 -5.450 5.736 -9.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4nA17 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 1x4nA17 GLY 1 HA3 -0.00 -0.14 0.23 -0.51 4.01 3.58 1x4nA17 SER 2 H -0.00 -0.01 0.06 -0.55 8.46 7.97 1x4nA17 SER 2 HA -0.00 -0.04 0.36 -0.75 4.49 4.06 1x4nA17 SER 2 HB2 -0.00 0.02 -0.38 -0.04 3.95 3.54 1x4nA17 SER 2 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 1x4nA17 SER 3 H -0.00 0.11 0.01 -0.55 8.46 8.03 1x4nA17 SER 3 HA -0.00 0.09 0.44 -0.75 4.49 4.26 1x4nA17 SER 3 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 1x4nA17 SER 3 HB3 -0.00 0.27 -0.17 -0.04 3.93 3.98 1x4nA17 GLY 4 H -0.00 0.33 0.16 -0.55 8.43 8.36 1x4nA17 GLY 4 HA2 -0.01 0.07 0.53 -0.51 4.01 4.10 1x4nA17 GLY 4 HA3 -0.01 0.04 0.31 -0.51 4.01 3.85 1x4nA17 SER 5 H -0.01 0.26 0.17 -0.55 8.46 8.33 1x4nA17 SER 5 HA -0.01 0.20 0.91 -0.75 4.49 4.84 1x4nA17 SER 5 HB2 -0.01 -0.03 -0.13 -0.04 3.95 3.75 1x4nA17 SER 5 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80 1x4nA17 SER 6 H -0.01 0.23 0.10 -0.55 8.46 8.24 1x4nA17 SER 6 HA -0.03 0.16 1.04 -0.75 4.49 4.91 1x4nA17 SER 6 HB2 -0.02 0.08 0.05 -0.04 3.95 4.01 1x4nA17 SER 6 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.86 1x4nA17 GLY 7 H -0.04 0.14 0.10 -0.55 8.43 8.08 1x4nA17 GLY 7 HA2 0.02 0.24 0.79 -0.51 4.01 4.55 1x4nA17 GLY 7 HA3 -0.00 -0.02 0.29 -0.51 4.01 3.76 1x4nA17 HIS 8 H 0.07 0.13 -0.04 -0.55 8.41 8.03 1x4nA17 HIS 8 HA -0.00 0.06 0.41 -0.75 4.63 4.35 1x4nA17 HIS 8 HB2 -0.00 0.06 -0.44 -0.04 3.26 2.84 1x4nA17 HIS 8 HB3 -0.01 -0.02 0.13 -0.04 3.20 3.27 1x4nA17 HIS 8 HD2 -0.00 -0.02 -0.12 -0.04 6.97 6.78 1x4nA17 HIS 8 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 1x4nA17 GLN 9 H 0.07 0.17 0.06 -0.55 8.47 8.22 1x4nA17 GLN 9 HA 0.04 0.14 0.72 -0.75 4.36 4.51 1x4nA17 GLN 9 HB2 0.03 -0.02 0.17 -0.04 2.15 2.28 1x4nA17 GLN 9 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1x4nA17 GLN 9 HG2 0.02 0.02 0.02 -0.04 2.40 2.41 1x4nA17 GLN 9 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.35 1x4nA17 GLN 9 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1x4nA17 GLN 9 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 1x4nA17 GLN 10 H 0.02 0.32 0.09 -0.55 8.47 8.35 1x4nA17 GLN 10 HA 0.02 0.22 0.95 -0.75 4.36 4.80 1x4nA17 GLN 10 HB2 -0.02 0.04 -0.11 -0.04 2.15 2.02 1x4nA17 GLN 10 HB3 -0.03 -0.06 0.20 -0.04 2.02 2.09 1x4nA17 GLN 10 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 1x4nA17 GLN 10 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1x4nA17 GLN 10 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.94 1x4nA17 GLN 10 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 1x4nA17 GLN 11 H 0.01 0.27 -0.06 -0.55 8.47 8.15 1x4nA17 GLN 11 HA -0.00 0.14 1.03 -0.75 4.36 4.78 1x4nA17 GLN 11 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.05 1x4nA17 GLN 11 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1x4nA17 GLN 11 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.33 1x4nA17 GLN 11 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 1x4nA17 GLN 11 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1x4nA17 GLN 11 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 1x4nA17 ARG 12 H -0.01 0.09 0.11 -0.55 8.46 8.10 1x4nA17 ARG 12 HA -0.00 0.26 1.03 -0.75 4.34 4.87 1x4nA17 ARG 12 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 1x4nA17 ARG 12 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 1x4nA17 ARG 12 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1x4nA17 ARG 12 HG3 0.00 0.02 -0.09 -0.04 1.67 1.56 1x4nA17 ARG 12 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1x4nA17 ARG 12 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1x4nA17 SER 13 H -0.01 0.20 0.24 -0.55 8.46 8.34 1x4nA17 SER 13 HA -0.00 0.09 0.40 -0.75 4.49 4.23 1x4nA17 SER 13 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 1x4nA17 SER 13 HB3 -0.00 0.20 0.09 -0.04 3.93 4.18 1x4nA17 VAL 14 H -0.00 0.17 0.15 -0.55 8.24 8.01 1x4nA17 VAL 14 HA -0.01 0.13 0.70 -0.75 4.13 4.19 1x4nA17 VAL 14 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1x4nA17 VAL 14 HG13 -0.01 0.02 0.04 -0.04 0.97 0.98 1x4nA17 VAL 14 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1x4nA17 MET 15 H -0.01 0.31 0.34 -0.55 8.47 8.56 1x4nA17 MET 15 HA -0.00 0.22 0.96 -0.75 4.52 4.95 1x4nA17 MET 15 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1x4nA17 MET 15 HB3 -0.01 0.01 -0.11 -0.04 2.03 1.87 1x4nA17 MET 15 HG2 -0.01 -0.08 -0.09 -0.04 2.63 2.41 1x4nA17 MET 15 HG3 -0.01 0.14 0.11 -0.04 2.56 2.76 1x4nA17 MET 15 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.98 1x4nA17 THR 16 H -0.00 0.20 0.17 -0.55 8.28 8.11 1x4nA17 THR 16 HA 0.00 0.46 1.14 -0.75 4.39 5.23 1x4nA17 THR 16 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 1x4nA17 THR 16 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1x4nA17 GLU 17 H 0.01 0.43 0.31 -0.55 8.60 8.80 1x4nA17 GLU 17 HA 0.02 0.23 1.02 -0.75 4.29 4.81 1x4nA17 GLU 17 HB2 0.01 -0.02 -0.06 -0.04 2.09 1.98 1x4nA17 GLU 17 HB3 0.04 0.00 -0.06 -0.04 1.99 1.93 1x4nA17 GLU 17 HG2 0.04 -0.05 0.09 -0.04 2.34 2.38 1x4nA17 GLU 17 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1x4nA17 GLU 18 H 0.04 0.20 0.10 -0.55 8.60 8.40 1x4nA17 GLU 18 HA 0.05 0.27 1.07 -0.75 4.29 4.92 1x4nA17 GLU 18 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 1x4nA17 GLU 18 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1x4nA17 GLU 18 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.11 1x4nA17 GLU 18 HG3 0.02 0.02 -0.14 -0.04 2.34 2.20 1x4nA17 TYR 19 H 0.15 0.62 0.22 -0.55 8.29 8.72 1x4nA17 TYR 19 HA -0.01 0.13 0.90 -0.75 4.56 4.82 1x4nA17 TYR 19 HB2 -0.01 -0.06 0.00 -0.04 3.06 2.95 1x4nA17 TYR 19 HB3 -0.01 0.04 0.10 -0.04 2.98 3.08 1x4nA17 TYR 19 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 1x4nA17 TYR 19 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1x4nA17 LYS 20 H -0.39 0.18 0.16 -0.55 8.42 7.82 1x4nA17 LYS 20 HA -0.09 0.23 0.75 -0.75 4.32 4.45 1x4nA17 LYS 20 HB2 -0.16 0.01 0.04 -0.04 1.87 1.72 1x4nA17 LYS 20 HB3 -0.11 -0.01 -0.14 -0.04 1.79 1.50 1x4nA17 LYS 20 HG2 -0.05 -0.00 -0.28 -0.04 1.46 1.09 1x4nA17 LYS 20 HG3 -0.06 0.03 -0.16 -0.04 1.46 1.23 1x4nA17 LYS 20 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.47 1x4nA17 LYS 20 HD3 -0.03 0.08 -0.17 -0.04 1.68 1.52 1x4nA17 LYS 20 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1x4nA17 LYS 20 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1x4nA17 VAL 21 H -0.06 0.36 0.12 -0.55 8.24 8.11 1x4nA17 VAL 21 HA -0.11 0.25 0.84 -0.75 4.13 4.36 1x4nA17 VAL 21 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 1x4nA17 VAL 21 HG13 0.13 0.03 -0.22 -0.04 0.97 0.87 1x4nA17 VAL 21 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.89 1x4nA17 PRO 22 HA -0.01 0.25 0.73 -0.51 4.44 4.89 1x4nA17 PRO 22 HB2 0.02 -0.05 0.07 -0.04 2.28 2.27 1x4nA17 PRO 22 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 1x4nA17 PRO 22 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 1x4nA17 PRO 22 HG3 0.01 0.14 0.07 -0.04 2.03 2.20 1x4nA17 PRO 22 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1x4nA17 PRO 22 HD3 -0.02 0.22 0.20 -0.04 3.65 4.00 1x4nA17 ASP 23 H 0.00 0.54 0.34 -0.55 8.40 8.73 1x4nA17 ASP 23 HA 0.01 -0.00 0.37 -0.75 4.63 4.25 1x4nA17 ASP 23 HB2 0.00 0.01 0.02 -0.04 2.71 2.71 1x4nA17 ASP 23 HB3 0.01 0.14 0.10 -0.04 2.70 2.90 1x4nA17 GLY 24 H 0.02 0.08 -0.51 -0.55 8.43 7.47 1x4nA17 GLY 24 HA2 0.03 0.10 0.44 -0.51 4.01 4.06 1x4nA17 GLY 24 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 1x4nA17 MET 25 H 0.05 0.63 -0.31 -0.55 8.47 8.29 1x4nA17 MET 25 HA 0.16 0.26 0.96 -0.75 4.52 5.15 1x4nA17 MET 25 HB2 0.06 0.02 0.12 -0.04 2.15 2.32 1x4nA17 MET 25 HB3 0.12 -0.01 -0.05 -0.04 2.03 2.05 1x4nA17 MET 25 HG2 0.06 -0.17 -0.27 -0.04 2.63 2.20 1x4nA17 MET 25 HG3 0.08 0.01 0.01 -0.04 2.56 2.61 1x4nA17 MET 25 HE3 0.24 -0.02 -0.02 -0.04 2.10 2.26 1x4nA17 VAL 26 H 0.04 0.59 0.15 -0.55 8.24 8.47 1x4nA17 VAL 26 HA 0.00 0.06 0.33 -0.75 4.13 3.77 1x4nA17 VAL 26 HB 0.02 0.00 -0.08 -0.04 2.12 2.03 1x4nA17 VAL 26 HG13 0.02 0.05 0.06 -0.04 0.97 1.06 1x4nA17 VAL 26 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1x4nA17 GLY 27 H 0.05 0.31 -0.24 -0.55 8.43 8.00 1x4nA17 GLY 27 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 1x4nA17 GLY 27 HA3 0.06 0.09 0.22 -0.51 4.01 3.88 1x4nA17 PHE 28 H 0.18 0.57 -0.58 -0.55 8.34 7.95 1x4nA17 PHE 28 HA 0.01 0.02 0.71 -0.75 4.62 4.60 1x4nA17 PHE 28 HB2 0.01 -0.05 0.05 -0.04 3.15 3.11 1x4nA17 PHE 28 HB3 0.01 0.21 0.13 -0.04 3.06 3.37 1x4nA17 PHE 28 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 1x4nA17 PHE 28 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1x4nA17 PHE 28 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 1x4nA17 ILE 29 H -0.06 0.35 0.01 -0.55 8.25 8.00 1x4nA17 ILE 29 HA -0.49 0.06 0.33 -0.75 4.18 3.34 1x4nA17 ILE 29 HB -0.06 0.04 0.16 -0.04 1.89 1.98 1x4nA17 ILE 29 HG12 -0.19 0.04 -0.13 -0.04 1.49 1.17 1x4nA17 ILE 29 HG13 -0.05 0.08 -0.55 -0.04 1.21 0.65 1x4nA17 ILE 29 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1x4nA17 ILE 29 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1x4nA17 ILE 30 H -0.04 0.49 -0.15 -0.55 8.25 7.99 1x4nA17 ILE 30 HA -0.04 -0.01 0.37 -0.75 4.18 3.74 1x4nA17 ILE 30 HB 0.01 0.04 0.11 -0.04 1.89 2.00 1x4nA17 ILE 30 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 1x4nA17 ILE 30 HG13 -0.02 -0.05 0.00 -0.04 1.21 1.11 1x4nA17 ILE 30 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.89 1x4nA17 ILE 30 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 1x4nA17 GLY 31 H 0.02 0.25 -0.14 -0.55 8.43 8.01 1x4nA17 GLY 31 HA2 0.08 0.15 0.33 -0.51 4.01 4.05 1x4nA17 GLY 31 HA3 0.01 -0.01 0.57 -0.51 4.01 4.07 1x4nA17 ARG 32 H 0.04 0.19 0.16 -0.55 8.46 8.30 1x4nA17 ARG 32 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1x4nA17 ARG 32 HB2 0.03 0.01 0.19 -0.04 1.90 2.09 1x4nA17 ARG 32 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1x4nA17 ARG 32 HG2 0.02 0.00 0.08 -0.04 1.67 1.73 1x4nA17 ARG 32 HG3 0.02 0.04 0.04 -0.04 1.67 1.72 1x4nA17 ARG 32 HD2 0.01 0.03 -0.03 -0.04 3.22 3.20 1x4nA17 ARG 32 HD3 0.01 0.06 -0.16 -0.04 3.22 3.08 1x4nA17 GLY 33 H 0.01 0.13 0.24 -0.55 8.43 8.26 1x4nA17 GLY 33 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1x4nA17 GLY 33 HA3 0.01 0.05 0.36 -0.51 4.01 3.91 1x4nA17 GLY 34 H 0.01 0.53 -0.34 -0.55 8.43 8.08 1x4nA17 GLY 34 HA2 -0.01 0.03 0.10 -0.51 4.01 3.62 1x4nA17 GLY 34 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 1x4nA17 GLU 35 H -0.00 0.14 -0.51 -0.55 8.60 7.68 1x4nA17 GLU 35 HA -0.01 0.13 0.72 -0.75 4.29 4.37 1x4nA17 GLU 35 HB2 0.00 0.10 0.02 -0.04 2.09 2.17 1x4nA17 GLU 35 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 1x4nA17 GLU 35 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.14 1x4nA17 GLU 35 HG3 -0.00 -0.07 0.06 -0.04 2.34 2.29 1x4nA17 GLN 36 H -0.02 0.10 0.20 -0.55 8.47 8.21 1x4nA17 GLN 36 HA -0.03 -0.00 0.40 -0.75 4.36 3.97 1x4nA17 GLN 36 HB2 -0.03 -0.20 0.04 -0.04 2.15 1.91 1x4nA17 GLN 36 HB3 -0.10 0.16 -0.74 -0.04 2.02 1.30 1x4nA17 GLN 36 HG2 -0.42 0.11 -0.01 -0.04 2.40 2.04 1x4nA17 GLN 36 HG3 -0.17 -0.10 -0.05 -0.04 2.39 2.02 1x4nA17 GLN 36 HE21 -0.43 -0.00 -0.03 -0.04 6.97 6.47 1x4nA17 GLN 36 HE22 0.07 -0.04 -0.01 -0.04 7.69 7.67 1x4nA17 ILE 37 H -0.05 0.37 -0.16 -0.55 8.25 7.86 1x4nA17 ILE 37 HA -0.07 0.09 0.51 -0.75 4.18 3.96 1x4nA17 ILE 37 HB -0.06 0.09 -0.08 -0.04 1.89 1.80 1x4nA17 ILE 37 HG12 -0.03 0.02 -0.08 -0.04 1.49 1.36 1x4nA17 ILE 37 HG13 -0.04 -0.08 -0.11 -0.04 1.21 0.94 1x4nA17 ILE 37 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.86 1x4nA17 ILE 37 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.68 1x4nA17 SER 38 H -0.03 0.34 -0.23 -0.55 8.46 8.00 1x4nA17 SER 38 HA -0.02 0.00 0.37 -0.75 4.49 4.08 1x4nA17 SER 38 HB2 -0.01 0.26 0.28 -0.04 3.95 4.43 1x4nA17 SER 38 HB3 -0.01 0.11 0.21 -0.04 3.93 4.20 1x4nA17 ARG 39 H -0.02 0.55 -0.37 -0.55 8.46 8.06 1x4nA17 ARG 39 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1x4nA17 ARG 39 HB2 -0.02 0.17 0.12 -0.04 1.90 2.14 1x4nA17 ARG 39 HB3 -0.02 0.04 -0.05 -0.04 1.80 1.73 1x4nA17 ARG 39 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1x4nA17 ARG 39 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 1x4nA17 ARG 39 HD2 -0.00 0.07 0.01 -0.04 3.22 3.25 1x4nA17 ARG 39 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1x4nA17 ILE 40 H -0.04 0.41 -0.31 -0.55 8.25 7.76 1x4nA17 ILE 40 HA -0.04 0.01 0.55 -0.75 4.18 3.95 1x4nA17 ILE 40 HB -0.06 0.10 0.14 -0.04 1.89 2.03 1x4nA17 ILE 40 HG12 -0.06 -0.07 -0.01 -0.04 1.49 1.31 1x4nA17 ILE 40 HG13 -0.06 0.27 0.19 -0.04 1.21 1.56 1x4nA17 ILE 40 HG23 -0.07 -0.06 -0.01 -0.04 0.93 0.75 1x4nA17 ILE 40 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.62 1x4nA17 GLN 41 H -0.03 0.62 -0.05 -0.55 8.47 8.46 1x4nA17 GLN 41 HA -0.04 0.08 0.48 -0.75 4.36 4.12 1x4nA17 GLN 41 HB2 -0.02 0.05 0.15 -0.04 2.15 2.28 1x4nA17 GLN 41 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 1x4nA17 GLN 41 HG2 -0.03 0.00 0.00 -0.04 2.40 2.34 1x4nA17 GLN 41 HG3 -0.03 0.00 -0.10 -0.04 2.39 2.22 1x4nA17 GLN 41 HE21 -0.01 0.05 0.06 -0.04 6.97 7.03 1x4nA17 GLN 41 HE22 -0.02 -0.26 0.13 -0.04 7.69 7.50 1x4nA17 GLN 42 H -0.02 0.62 -0.10 -0.55 8.47 8.42 1x4nA17 GLN 42 HA -0.02 0.09 0.61 -0.75 4.36 4.28 1x4nA17 GLN 42 HB2 -0.01 0.05 0.12 -0.04 2.15 2.26 1x4nA17 GLN 42 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 1x4nA17 GLN 42 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.25 1x4nA17 GLN 42 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.36 1x4nA17 GLN 42 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1x4nA17 GLN 42 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1x4nA17 GLU 43 H -0.02 0.59 -0.10 -0.55 8.60 8.52 1x4nA17 GLU 43 HA -0.02 0.01 0.39 -0.75 4.29 3.92 1x4nA17 GLU 43 HB2 -0.03 0.06 0.34 -0.04 2.09 2.42 1x4nA17 GLU 43 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.85 1x4nA17 GLU 43 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1x4nA17 GLU 43 HG3 -0.02 -0.07 -0.00 -0.04 2.34 2.21 1x4nA17 SER 44 H -0.03 0.46 -0.10 -0.55 8.46 8.24 1x4nA17 SER 44 HA -0.03 0.13 0.62 -0.75 4.49 4.45 1x4nA17 SER 44 HB2 -0.05 -0.04 0.15 -0.04 3.95 3.98 1x4nA17 SER 44 HB3 -0.05 -0.04 -0.06 -0.04 3.93 3.74 1x4nA17 GLY 45 H -0.03 0.08 -0.68 -0.55 8.43 7.26 1x4nA17 GLY 45 HA2 -0.02 0.11 0.41 -0.51 4.01 4.00 1x4nA17 GLY 45 HA3 -0.02 -0.02 0.43 -0.51 4.01 3.89 1x4nA17 CYS 46 H -0.03 0.05 -0.17 -0.55 8.50 7.80 1x4nA17 CYS 46 HA -0.03 0.14 0.87 -0.75 4.58 4.81 1x4nA17 CYS 46 HB2 -0.05 0.01 -0.30 -0.04 2.97 2.59 1x4nA17 CYS 46 HB3 -0.05 0.03 -0.22 -0.04 2.97 2.69 1x4nA17 LYS 47 H -0.02 0.48 0.30 -0.55 8.42 8.63 1x4nA17 LYS 47 HA -0.02 0.15 0.73 -0.75 4.32 4.42 1x4nA17 LYS 47 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 1x4nA17 LYS 47 HB3 -0.01 -0.11 0.16 -0.04 1.79 1.79 1x4nA17 LYS 47 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.32 1x4nA17 LYS 47 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1x4nA17 LYS 47 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1x4nA17 LYS 47 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1x4nA17 LYS 47 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1x4nA17 LYS 47 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1x4nA17 ILE 48 H -0.02 0.22 0.08 -0.55 8.25 7.99 1x4nA17 ILE 48 HA -0.01 0.19 0.77 -0.75 4.18 4.37 1x4nA17 ILE 48 HB -0.02 -0.00 0.01 -0.04 1.89 1.84 1x4nA17 ILE 48 HG12 -0.05 -0.02 -0.22 -0.04 1.49 1.16 1x4nA17 ILE 48 HG13 -0.04 0.03 -1.00 -0.04 1.21 0.16 1x4nA17 ILE 48 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 1x4nA17 ILE 48 HD13 -0.05 0.01 -0.26 -0.04 0.88 0.54 1x4nA17 GLN 49 H 0.00 0.82 0.14 -0.55 8.47 8.88 1x4nA17 GLN 49 HA -0.00 0.17 0.93 -0.75 4.36 4.71 1x4nA17 GLN 49 HB2 0.00 0.10 0.20 -0.04 2.15 2.42 1x4nA17 GLN 49 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 1x4nA17 GLN 49 HG2 -0.00 0.04 -0.10 -0.04 2.40 2.30 1x4nA17 GLN 49 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.26 1x4nA17 GLN 49 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1x4nA17 GLN 49 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1x4nA17 ILE 50 H 0.00 0.25 0.08 -0.55 8.25 8.04 1x4nA17 ILE 50 HA 0.01 0.18 0.92 -0.75 4.18 4.54 1x4nA17 ILE 50 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1x4nA17 ILE 50 HG12 0.02 -0.02 -0.28 -0.04 1.49 1.16 1x4nA17 ILE 50 HG13 0.00 0.05 -0.20 -0.04 1.21 1.03 1x4nA17 ILE 50 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1x4nA17 ILE 50 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 1x4nA17 ALA 51 H 0.01 0.30 0.18 -0.55 8.40 8.34 1x4nA17 ALA 51 HA 0.00 0.06 0.37 -0.75 4.34 4.03 1x4nA17 ALA 51 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1x4nA17 PRO 52 HA 0.00 0.15 0.52 -0.51 4.44 4.60 1x4nA17 PRO 52 HB2 0.00 -0.02 0.13 -0.04 2.28 2.35 1x4nA17 PRO 52 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 1x4nA17 PRO 52 HG2 0.00 -0.02 0.15 -0.04 2.03 2.12 1x4nA17 PRO 52 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1x4nA17 PRO 52 HD2 0.00 0.13 0.14 -0.04 3.68 3.92 1x4nA17 PRO 52 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1x4nA17 ASP 53 H 0.00 0.14 0.10 -0.55 8.40 8.10 1x4nA17 ASP 53 HA 0.00 0.11 0.65 -0.75 4.63 4.63 1x4nA17 ASP 53 HB2 0.00 -0.08 0.04 -0.04 2.71 2.62 1x4nA17 ASP 53 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1x4nA17 SER 54 H 0.00 0.18 0.19 -0.55 8.46 8.29 1x4nA17 SER 54 HA 0.00 0.16 0.39 -0.75 4.49 4.28 1x4nA17 SER 54 HB2 -0.00 -0.07 -0.01 -0.04 3.95 3.83 1x4nA17 SER 54 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1x4nA17 GLY 55 H 0.00 0.01 -0.16 -0.55 8.43 7.73 1x4nA17 GLY 55 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 1x4nA17 GLY 55 HA3 -0.00 0.21 0.55 -0.51 4.01 4.26 1x4nA17 GLY 56 H 0.00 -0.05 -0.06 -0.55 8.43 7.78 1x4nA17 GLY 56 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 1x4nA17 GLY 56 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 1x4nA17 LEU 57 H -0.00 -0.08 -0.45 -0.55 8.37 7.29 1x4nA17 LEU 57 HA -0.01 0.18 0.48 -0.75 4.35 4.25 1x4nA17 LEU 57 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 1x4nA17 LEU 57 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 1x4nA17 LEU 57 HG -0.01 0.00 0.07 -0.04 1.64 1.66 1x4nA17 LEU 57 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1x4nA17 LEU 57 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.71 1x4nA17 PRO 58 HA -0.01 0.11 0.52 -0.51 4.44 4.56 1x4nA17 PRO 58 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1x4nA17 PRO 58 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1x4nA17 PRO 58 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1x4nA17 PRO 58 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1x4nA17 PRO 58 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1x4nA17 PRO 58 HD3 -0.01 0.20 0.23 -0.04 3.65 4.04 1x4nA17 GLU 59 H -0.02 0.21 -0.05 -0.55 8.60 8.20 1x4nA17 GLU 59 HA -0.02 0.13 1.09 -0.75 4.29 4.74 1x4nA17 GLU 59 HB2 -0.04 -0.03 -0.04 -0.04 2.09 1.94 1x4nA17 GLU 59 HB3 -0.06 -0.05 -0.13 -0.04 1.99 1.70 1x4nA17 GLU 59 HG2 -0.06 -0.01 -0.37 -0.04 2.34 1.86 1x4nA17 GLU 59 HG3 -0.03 0.09 -0.53 -0.04 2.34 1.83 1x4nA17 ARG 60 H -0.01 0.49 0.20 -0.55 8.46 8.58 1x4nA17 ARG 60 HA -0.00 0.09 0.68 -0.75 4.34 4.36 1x4nA17 ARG 60 HB2 0.00 -0.03 0.03 -0.04 1.90 1.86 1x4nA17 ARG 60 HB3 0.01 -0.07 0.06 -0.04 1.80 1.75 1x4nA17 ARG 60 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 1x4nA17 ARG 60 HG3 0.01 0.16 -0.50 -0.04 1.67 1.30 1x4nA17 ARG 60 HD2 0.01 -0.11 -0.06 -0.04 3.22 3.02 1x4nA17 ARG 60 HD3 0.01 0.35 -0.09 -0.04 3.22 3.45 1x4nA17 SER 61 H -0.00 0.16 0.20 -0.55 8.46 8.27 1x4nA17 SER 61 HA -0.00 0.09 0.42 -0.75 4.49 4.24 1x4nA17 SER 61 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 1x4nA17 SER 61 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 1x4nA17 CYS 62 H 0.05 0.54 0.28 -0.55 8.50 8.82 1x4nA17 CYS 62 HA 0.03 0.24 0.97 -0.75 4.58 5.07 1x4nA17 CYS 62 HB2 0.14 0.02 0.05 -0.04 2.97 3.14 1x4nA17 CYS 62 HB3 0.05 -0.06 -0.20 -0.04 2.97 2.73 1x4nA17 MET 63 H 0.02 0.65 0.24 -0.55 8.47 8.83 1x4nA17 MET 63 HA 0.03 0.27 0.98 -0.75 4.52 5.05 1x4nA17 MET 63 HB2 0.01 -0.02 0.21 -0.04 2.15 2.31 1x4nA17 MET 63 HB3 0.01 0.04 0.04 -0.04 2.03 2.07 1x4nA17 MET 63 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 1x4nA17 MET 63 HG3 0.01 -0.01 -0.00 -0.04 2.56 2.51 1x4nA17 MET 63 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 1x4nA17 LEU 64 H 0.02 0.35 0.33 -0.55 8.37 8.52 1x4nA17 LEU 64 HA -0.01 0.39 0.93 -0.75 4.35 4.90 1x4nA17 LEU 64 HB2 -0.02 -0.12 0.09 -0.04 1.64 1.55 1x4nA17 LEU 64 HB3 -0.04 0.02 0.05 -0.04 1.64 1.64 1x4nA17 LEU 64 HG -0.01 -0.04 -0.28 -0.04 1.64 1.27 1x4nA17 LEU 64 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1x4nA17 LEU 64 HD23 -0.11 0.03 -0.11 -0.04 0.89 0.66 1x4nA17 THR 65 H -0.02 0.39 0.26 -0.55 8.28 8.36 1x4nA17 THR 65 HA -0.01 0.47 0.99 -0.75 4.39 5.09 1x4nA17 THR 65 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1x4nA17 THR 65 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1x4nA17 GLY 66 H -0.01 0.33 0.38 -0.55 8.43 8.58 1x4nA17 GLY 66 HA2 -0.01 0.04 0.40 -0.51 4.01 3.92 1x4nA17 GLY 66 HA3 -0.02 0.17 0.83 -0.51 4.01 4.47 1x4nA17 THR 67 H -0.02 0.20 0.20 -0.55 8.28 8.11 1x4nA17 THR 67 HA -0.02 0.24 0.56 -0.75 4.39 4.42 1x4nA17 THR 67 HB -0.03 -0.07 0.20 -0.04 4.32 4.37 1x4nA17 THR 67 HG23 -0.02 0.02 0.19 -0.04 1.22 1.36 1x4nA17 PRO 68 HA -0.02 0.15 0.60 -0.51 4.44 4.66 1x4nA17 PRO 68 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 1x4nA17 PRO 68 HB3 -0.02 0.08 0.11 -0.04 2.02 2.16 1x4nA17 PRO 68 HG2 -0.02 0.05 0.14 -0.04 2.03 2.16 1x4nA17 PRO 68 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 1x4nA17 PRO 68 HD2 -0.03 0.09 0.31 -0.04 3.68 4.01 1x4nA17 PRO 68 HD3 -0.02 0.25 0.32 -0.04 3.65 4.17 1x4nA17 GLU 69 H -0.04 0.22 0.07 -0.55 8.60 8.31 1x4nA17 GLU 69 HA -0.04 0.10 0.41 -0.75 4.29 4.01 1x4nA17 GLU 69 HB2 -0.07 -0.01 0.13 -0.04 2.09 2.11 1x4nA17 GLU 69 HB3 -0.08 0.10 0.01 -0.04 1.99 1.98 1x4nA17 GLU 69 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.26 1x4nA17 GLU 69 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 1x4nA17 SER 70 H -0.04 -0.02 -0.90 -0.55 8.46 6.96 1x4nA17 SER 70 HA -0.05 0.24 0.71 -0.75 4.49 4.64 1x4nA17 SER 70 HB2 -0.04 -0.05 -0.04 -0.04 3.95 3.79 1x4nA17 SER 70 HB3 -0.04 0.01 -0.22 -0.04 3.93 3.63 1x4nA17 VAL 71 H -0.04 0.37 -0.10 -0.55 8.24 7.91 1x4nA17 VAL 71 HA -0.07 0.05 0.32 -0.75 4.13 3.67 1x4nA17 VAL 71 HB -0.04 0.06 0.16 -0.04 2.12 2.27 1x4nA17 VAL 71 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1x4nA17 VAL 71 HG23 -0.03 0.08 -0.15 -0.04 0.95 0.81 1x4nA17 GLN 72 H -0.05 0.43 -0.29 -0.55 8.47 8.01 1x4nA17 GLN 72 HA -0.07 0.07 0.43 -0.75 4.36 4.04 1x4nA17 GLN 72 HB2 -0.04 0.09 0.09 -0.04 2.15 2.25 1x4nA17 GLN 72 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.89 1x4nA17 GLN 72 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.33 1x4nA17 GLN 72 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.28 1x4nA17 GLN 72 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1x4nA17 GLN 72 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1x4nA17 SER 73 H -0.05 0.27 -0.31 -0.55 8.46 7.82 1x4nA17 SER 73 HA -0.05 0.02 0.35 -0.75 4.49 4.06 1x4nA17 SER 73 HB2 -0.05 0.04 0.19 -0.04 3.95 4.09 1x4nA17 SER 73 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 1x4nA17 ALA 74 H -0.08 0.77 -0.16 -0.55 8.40 8.39 1x4nA17 ALA 74 HA -0.08 0.05 0.38 -0.75 4.34 3.93 1x4nA17 ALA 74 HB3 -0.10 0.06 -0.01 -0.04 1.41 1.32 1x4nA17 LYS 75 H -0.19 0.54 -0.27 -0.55 8.42 7.95 1x4nA17 LYS 75 HA -0.58 -0.05 0.33 -0.75 4.32 3.27 1x4nA17 LYS 75 HB2 -0.19 0.15 0.24 -0.04 1.87 2.03 1x4nA17 LYS 75 HB3 -0.28 -0.07 0.00 -0.04 1.79 1.41 1x4nA17 LYS 75 HG2 -1.41 -0.08 0.02 -0.04 1.46 -0.06 1x4nA17 LYS 75 HG3 -0.51 -0.00 0.06 -0.04 1.46 0.97 1x4nA17 LYS 75 HD2 -0.11 -0.10 -0.08 -0.04 1.69 1.35 1x4nA17 LYS 75 HD3 -0.12 0.06 -0.19 -0.04 1.68 1.39 1x4nA17 LYS 75 HE2 0.22 -0.03 -0.03 -0.04 2.99 3.11 1x4nA17 LYS 75 HE3 0.05 -0.04 -0.06 -0.04 2.99 2.90 1x4nA17 ARG 76 H -0.09 0.63 -0.22 -0.55 8.46 8.23 1x4nA17 ARG 76 HA -0.02 -0.06 0.33 -0.75 4.34 3.84 1x4nA17 ARG 76 HB2 -0.04 0.27 0.15 -0.04 1.90 2.24 1x4nA17 ARG 76 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.69 1x4nA17 ARG 76 HG2 -0.03 0.07 0.07 -0.04 1.67 1.73 1x4nA17 ARG 76 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1x4nA17 ARG 76 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.17 1x4nA17 ARG 76 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1x4nA17 LEU 77 H -0.07 0.47 -0.25 -0.55 8.37 7.98 1x4nA17 LEU 77 HA -0.02 -0.02 0.43 -0.75 4.35 3.98 1x4nA17 LEU 77 HB2 -0.06 0.17 0.23 -0.04 1.64 1.93 1x4nA17 LEU 77 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 1x4nA17 LEU 77 HG -0.04 0.07 0.03 -0.04 1.64 1.66 1x4nA17 LEU 77 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1x4nA17 LEU 77 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 1x4nA17 LEU 78 H -0.09 0.63 -0.06 -0.55 8.37 8.30 1x4nA17 LEU 78 HA -0.03 0.00 0.37 -0.75 4.35 3.94 1x4nA17 LEU 78 HB2 -0.16 0.07 0.17 -0.04 1.64 1.68 1x4nA17 LEU 78 HB3 0.11 -0.08 -0.05 -0.04 1.64 1.58 1x4nA17 LEU 78 HG -0.13 0.15 -0.14 -0.04 1.64 1.49 1x4nA17 LEU 78 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1x4nA17 LEU 78 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.69 1x4nA17 ASP 79 H 0.05 0.84 0.08 -0.55 8.40 8.82 1x4nA17 ASP 79 HA 0.14 -0.04 0.31 -0.75 4.63 4.28 1x4nA17 ASP 79 HB2 0.12 0.11 0.06 -0.04 2.71 2.96 1x4nA17 ASP 79 HB3 0.06 0.04 0.02 -0.04 2.70 2.79 1x4nA17 GLN 80 H 0.02 0.72 -0.19 -0.55 8.47 8.48 1x4nA17 GLN 80 HA 0.03 -0.08 0.31 -0.75 4.36 3.88 1x4nA17 GLN 80 HB2 0.01 0.24 0.24 -0.04 2.15 2.60 1x4nA17 GLN 80 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 1x4nA17 GLN 80 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 1x4nA17 GLN 80 HG3 0.02 -0.09 0.04 -0.04 2.39 2.33 1x4nA17 GLN 80 HE21 0.00 -0.04 -0.08 -0.04 6.97 6.81 1x4nA17 GLN 80 HE22 -0.00 -0.10 -0.06 -0.04 7.69 7.49 1x4nA17 ILE 81 H 0.01 0.56 -0.14 -0.55 8.25 8.13 1x4nA17 ILE 81 HA 0.11 -0.05 0.31 -0.75 4.18 3.80 1x4nA17 ILE 81 HB -0.05 0.26 0.18 -0.04 1.89 2.24 1x4nA17 ILE 81 HG12 -0.14 -0.07 0.01 -0.04 1.49 1.26 1x4nA17 ILE 81 HG13 -0.05 0.09 0.10 -0.04 1.21 1.31 1x4nA17 ILE 81 HG23 -0.20 -0.04 -0.20 -0.04 0.93 0.45 1x4nA17 ILE 81 HD13 -0.24 -0.02 -0.04 -0.04 0.88 0.54 1x4nA17 VAL 82 H 0.06 0.40 -0.16 -0.55 8.24 7.99 1x4nA17 VAL 82 HA 0.10 -0.02 0.32 -0.75 4.13 3.78 1x4nA17 VAL 82 HB 0.06 0.17 0.20 -0.04 2.12 2.51 1x4nA17 VAL 82 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.83 1x4nA17 VAL 82 HG23 0.06 -0.03 0.03 -0.04 0.95 0.96 1x4nA17 GLU 83 H 0.05 0.64 -0.01 -0.55 8.60 8.74 1x4nA17 GLU 83 HA 0.04 -0.05 0.33 -0.75 4.29 3.85 1x4nA17 GLU 83 HB2 0.04 -0.04 0.02 -0.04 2.09 2.06 1x4nA17 GLU 83 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 1x4nA17 GLU 83 HG2 0.02 0.01 -0.09 -0.04 2.34 2.25 1x4nA17 GLU 83 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1x4nA17 LYS 84 H 0.06 1.07 -0.01 -0.55 8.42 8.99 1x4nA17 LYS 84 HA 0.04 -0.06 0.36 -0.75 4.32 3.90 1x4nA17 LYS 84 HB2 0.07 0.05 -0.03 -0.04 1.87 1.92 1x4nA17 LYS 84 HB3 0.12 0.03 -0.03 -0.04 1.79 1.86 1x4nA17 LYS 84 HG2 0.04 -0.02 0.10 -0.04 1.46 1.54 1x4nA17 LYS 84 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 1x4nA17 LYS 84 HD2 0.10 0.02 -0.03 -0.04 1.69 1.73 1x4nA17 LYS 84 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1x4nA17 LYS 84 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1x4nA17 LYS 84 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1x4nA17 GLY 85 H 0.09 0.45 -0.79 -0.55 8.43 7.64 1x4nA17 GLY 85 HA2 0.01 0.05 0.83 -0.51 4.01 4.39 1x4nA17 GLY 85 HA3 0.06 -0.09 0.37 -0.51 4.01 3.84 1x4nA17 ARG 86 H 0.02 0.36 -0.17 -0.55 8.46 8.12 1x4nA17 ARG 86 HA 0.02 0.11 0.94 -0.75 4.34 4.66 1x4nA17 ARG 86 HB2 0.02 0.26 0.26 -0.04 1.90 2.40 1x4nA17 ARG 86 HB3 0.01 -0.09 0.20 -0.04 1.80 1.89 1x4nA17 ARG 86 HG2 0.03 0.11 -0.25 -0.04 1.67 1.52 1x4nA17 ARG 86 HG3 0.02 -0.10 -0.10 -0.04 1.67 1.45 1x4nA17 ARG 86 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1x4nA17 ARG 86 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 1x4nA17 SER 87 H 0.01 0.21 -0.13 -0.55 8.46 8.00 1x4nA17 SER 87 HA 0.00 0.14 0.70 -0.75 4.49 4.58 1x4nA17 SER 87 HB2 -0.00 0.09 -0.23 -0.04 3.95 3.76 1x4nA17 SER 87 HB3 -0.01 -0.07 -0.01 -0.04 3.93 3.80 1x4nA17 GLY 88 H -0.01 0.27 0.11 -0.55 8.43 8.26 1x4nA17 GLY 88 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1x4nA17 GLY 88 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 1x4nA17 PRO 89 HA -0.01 0.12 0.63 -0.51 4.44 4.67 1x4nA17 PRO 89 HB2 -0.01 0.02 0.13 -0.04 2.28 2.38 1x4nA17 PRO 89 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1x4nA17 PRO 89 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1x4nA17 PRO 89 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 1x4nA17 PRO 89 HD2 -0.01 0.12 0.14 -0.04 3.68 3.90 1x4nA17 PRO 89 HD3 -0.00 0.11 0.22 -0.04 3.65 3.94 1x4nA17 SER 90 H -0.04 0.30 0.33 -0.55 8.46 8.51 1x4nA17 SER 90 HA -0.03 0.21 0.96 -0.75 4.49 4.87 1x4nA17 SER 90 HB2 -0.04 0.01 -0.08 -0.04 3.95 3.80 1x4nA17 SER 90 HB3 -0.08 0.01 -0.07 -0.04 3.93 3.75 1x4nA17 SER 91 H -0.05 0.25 0.16 -0.55 8.46 8.28 1x4nA17 SER 91 HA -0.07 0.17 0.97 -0.75 4.49 4.80 1x4nA17 SER 91 HB2 -0.03 0.02 -0.12 -0.04 3.95 3.78 1x4nA17 SER 91 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1x4nA17 GLY 92 H -0.08 0.12 0.05 -0.55 8.43 7.97 1x4nA17 GLY 92 HA2 -0.05 0.25 0.71 -0.51 4.01 4.40 1x4nA17 GLY 92 HA3 -0.09 0.09 0.15 -0.51 4.01 3.65