============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 19 0.840 -22.407 1.130 -1.277 -99.200 -91.000 PHE 26 1.000 -5.785 4.723 0.156 -99.200 -91.000 TRP 40 1.040 1.447 -0.572 -1.445 -99.200 -91.000 TRP6 40 1.020 0.789 1.229 -0.026 -99.200 -91.000 HIS 53 0.900 -6.035 -4.724 -5.656 -99.200 -91.000 TYR 60 0.840 15.475 6.880 -1.322 -99.200 -91.000 PHE 64 1.000 -3.567 0.151 -2.896 -99.200 -91.000 TYR 77 0.840 -6.886 -4.569 0.667 -99.200 -91.000 PHE 92 1.000 -3.258 0.487 3.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncuA9 SER -6 H 0.05 0.00 0.12 -0.55 8.46 8.08 1ncuA9 SER -6 HA -0.01 -0.07 0.20 -0.75 4.49 3.85 1ncuA9 SER -6 HB2 -0.12 -0.02 -0.03 -0.04 3.95 3.74 1ncuA9 SER -6 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 1ncuA9 LYS -5 H -0.01 0.18 0.03 -0.55 8.42 8.06 1ncuA9 LYS -5 HA 0.00 0.08 0.62 -0.75 4.32 4.27 1ncuA9 LYS -5 HB2 -0.01 0.00 0.21 -0.04 1.87 2.03 1ncuA9 LYS -5 HB3 -0.00 0.04 0.15 -0.04 1.79 1.94 1ncuA9 LYS -5 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1ncuA9 LYS -5 HG3 0.00 0.03 0.04 -0.04 1.46 1.48 1ncuA9 LYS -5 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1ncuA9 LYS -5 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1ncuA9 LYS -5 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ncuA9 LYS -5 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1ncuA9 THR -4 H 0.00 0.41 0.08 -0.55 8.28 8.22 1ncuA9 THR -4 HA -0.02 0.23 0.74 -0.75 4.39 4.59 1ncuA9 THR -4 HB -0.00 -0.10 -0.10 -0.04 4.32 4.08 1ncuA9 THR -4 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.10 1ncuA9 THR -3 H 0.01 0.04 0.08 -0.55 8.28 7.86 1ncuA9 THR -3 HA 0.01 0.04 0.30 -0.75 4.39 3.98 1ncuA9 THR -3 HB 0.00 -0.04 -0.09 -0.04 4.32 4.16 1ncuA9 THR -3 HG23 -0.00 0.00 -0.38 -0.04 1.22 0.80 1ncuA9 LEU -2 H 0.02 -0.14 -0.67 -0.55 8.37 7.03 1ncuA9 LEU -2 HA 0.01 0.19 0.70 -0.75 4.35 4.50 1ncuA9 LEU -2 HB2 0.00 0.17 -0.06 -0.04 1.64 1.71 1ncuA9 LEU -2 HB3 0.02 -0.14 -0.12 -0.04 1.64 1.36 1ncuA9 LEU -2 HG 0.02 -0.01 -0.51 -0.04 1.64 1.10 1ncuA9 LEU -2 HD13 0.01 0.04 -0.06 -0.04 0.93 0.87 1ncuA9 LEU -2 HD23 0.02 0.03 -0.35 -0.04 0.89 0.55 1ncuA9 ALA -1 H 0.01 0.12 0.01 -0.55 8.40 7.99 1ncuA9 ALA -1 HA 0.01 0.27 0.68 -0.75 4.34 4.54 1ncuA9 ALA -1 HB3 0.00 0.02 -0.10 -0.04 1.41 1.30 1ncuA9 ALA 0 H 0.00 0.19 0.08 -0.55 8.40 8.13 1ncuA9 ALA 0 HA 0.02 0.28 0.66 -0.75 4.34 4.54 1ncuA9 ALA 0 HB3 -0.01 -0.06 -0.34 -0.04 1.41 0.97 1ncuA9 ARG 1 H 0.02 0.68 0.15 -0.55 8.46 8.76 1ncuA9 ARG 1 HA -0.01 0.10 0.70 -0.75 4.34 4.38 1ncuA9 ARG 1 HB2 0.00 0.07 -0.04 -0.04 1.90 1.89 1ncuA9 ARG 1 HB3 0.00 0.01 -0.25 -0.04 1.80 1.52 1ncuA9 ARG 1 HG2 0.01 -0.04 -0.19 -0.04 1.67 1.41 1ncuA9 ARG 1 HG3 0.02 0.15 0.02 -0.04 1.67 1.82 1ncuA9 ARG 1 HD2 0.01 -0.14 -0.11 -0.04 3.22 2.94 1ncuA9 ARG 1 HD3 0.01 0.11 -0.28 -0.04 3.22 3.01 1ncuA9 ILE 2 H -0.01 0.15 0.10 -0.55 8.25 7.94 1ncuA9 ILE 2 HA 0.01 0.05 0.74 -0.75 4.18 4.22 1ncuA9 ILE 2 HB -0.01 0.03 0.09 -0.04 1.89 1.95 1ncuA9 ILE 2 HG12 -0.04 0.03 -0.17 -0.04 1.49 1.27 1ncuA9 ILE 2 HG13 -0.04 -0.05 -0.18 -0.04 1.21 0.89 1ncuA9 ILE 2 HG23 -0.00 0.00 -0.32 -0.04 0.93 0.56 1ncuA9 ILE 2 HD13 -0.08 0.06 -0.32 -0.04 0.88 0.50 1ncuA9 LEU 3 H 0.02 0.42 0.44 -0.55 8.37 8.71 1ncuA9 LEU 3 HA 0.01 0.08 0.64 -0.75 4.35 4.33 1ncuA9 LEU 3 HB2 0.02 -0.07 0.11 -0.04 1.64 1.66 1ncuA9 LEU 3 HB3 0.03 0.18 0.29 -0.04 1.64 2.10 1ncuA9 LEU 3 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1ncuA9 LEU 3 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ncuA9 LEU 3 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1ncuA9 THR 4 H 0.04 0.47 0.31 -0.55 8.28 8.55 1ncuA9 THR 4 HA 0.04 0.18 0.91 -0.75 4.39 4.76 1ncuA9 THR 4 HB 0.05 -0.21 0.21 -0.04 4.32 4.33 1ncuA9 THR 4 HG23 0.05 0.08 0.06 -0.04 1.22 1.37 1ncuA9 LYS 5 H 0.05 0.15 0.16 -0.55 8.42 8.22 1ncuA9 LYS 5 HA 0.07 0.09 0.83 -0.75 4.32 4.56 1ncuA9 LYS 5 HB2 0.10 0.00 0.13 -0.04 1.87 2.06 1ncuA9 LYS 5 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 1ncuA9 LYS 5 HG2 0.07 -0.05 -0.10 -0.04 1.46 1.34 1ncuA9 LYS 5 HG3 0.10 0.14 -0.01 -0.04 1.46 1.64 1ncuA9 LYS 5 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 1ncuA9 LYS 5 HD3 0.04 -0.03 0.05 -0.04 1.68 1.70 1ncuA9 LYS 5 HE2 0.04 0.01 0.05 -0.04 2.99 3.04 1ncuA9 LYS 5 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1ncuA9 PRO 6 HA 0.13 0.16 0.61 -0.51 4.44 4.83 1ncuA9 PRO 6 HB2 -0.21 0.19 -0.11 -0.04 2.28 2.10 1ncuA9 PRO 6 HB3 0.32 -0.13 -0.17 -0.04 2.02 1.99 1ncuA9 PRO 6 HG2 -0.09 0.06 -0.19 -0.04 2.03 1.77 1ncuA9 PRO 6 HG3 0.52 -0.02 -0.16 -0.04 2.03 2.32 1ncuA9 PRO 6 HD2 0.22 0.12 0.07 -0.04 3.68 4.05 1ncuA9 PRO 6 HD3 0.12 0.08 0.12 -0.04 3.65 3.92 1ncuA9 ARG 7 H 0.12 0.06 0.23 -0.55 8.46 8.32 1ncuA9 ARG 7 HA 0.06 0.10 0.68 -0.75 4.34 4.43 1ncuA9 ARG 7 HB2 0.08 -0.01 0.16 -0.04 1.90 2.10 1ncuA9 ARG 7 HB3 0.08 -0.01 0.14 -0.04 1.80 1.97 1ncuA9 ARG 7 HG2 0.21 -0.11 0.22 -0.04 1.67 1.95 1ncuA9 ARG 7 HG3 0.25 0.21 -0.10 -0.04 1.67 1.98 1ncuA9 ARG 7 HD2 0.11 0.03 0.06 -0.04 3.22 3.38 1ncuA9 ARG 7 HD3 0.08 -0.04 0.07 -0.04 3.22 3.29 1ncuA9 SER 8 H 0.06 0.06 0.19 -0.55 8.46 8.23 1ncuA9 SER 8 HA -0.11 0.07 0.46 -0.75 4.49 4.16 1ncuA9 SER 8 HB2 0.08 0.04 0.14 -0.04 3.95 4.17 1ncuA9 SER 8 HB3 0.11 0.27 0.40 -0.04 3.93 4.67 1ncuA9 MET 9 H 0.10 0.66 0.40 -0.55 8.47 9.08 1ncuA9 MET 9 HA 0.13 0.06 0.49 -0.75 4.52 4.44 1ncuA9 MET 9 HB2 0.50 0.15 -0.63 -0.04 2.15 2.12 1ncuA9 MET 9 HB3 0.32 -0.05 -0.09 -0.04 2.03 2.16 1ncuA9 MET 9 HG2 0.11 -0.09 0.04 -0.04 2.63 2.65 1ncuA9 MET 9 HG3 0.11 -0.14 0.15 -0.04 2.56 2.64 1ncuA9 MET 9 HE3 0.18 -0.01 0.04 -0.04 2.10 2.27 1ncuA9 THR 10 H 0.10 0.20 0.17 -0.55 8.28 8.20 1ncuA9 THR 10 HA 0.09 0.09 0.84 -0.75 4.39 4.67 1ncuA9 THR 10 HB 0.07 -0.04 0.07 -0.04 4.32 4.37 1ncuA9 THR 10 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1ncuA9 VAL 11 H 0.08 0.66 0.15 -0.55 8.24 8.58 1ncuA9 VAL 11 HA 0.11 0.17 0.78 -0.75 4.13 4.43 1ncuA9 VAL 11 HB 0.08 -0.19 0.15 -0.04 2.12 2.12 1ncuA9 VAL 11 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1ncuA9 VAL 11 HG23 0.07 0.03 0.01 -0.04 0.95 1.03 1ncuA9 TYR 12 H 0.21 0.13 0.11 -0.55 8.29 8.19 1ncuA9 TYR 12 HA 0.02 0.06 0.36 -0.75 4.56 4.25 1ncuA9 TYR 12 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 1ncuA9 TYR 12 HB3 0.01 0.06 -0.04 -0.04 2.98 2.97 1ncuA9 TYR 12 HD2 0.01 0.03 -0.05 -0.04 7.15 7.11 1ncuA9 TYR 12 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 1ncuA9 GLU 13 H 0.11 -0.04 -0.14 -0.55 8.60 7.99 1ncuA9 GLU 13 HA 0.05 0.09 0.36 -0.75 4.29 4.03 1ncuA9 GLU 13 HB2 0.05 0.20 0.17 -0.04 2.09 2.46 1ncuA9 GLU 13 HB3 0.09 0.18 -0.18 -0.04 1.99 2.03 1ncuA9 GLU 13 HG2 0.12 -0.12 -0.23 -0.04 2.34 2.07 1ncuA9 GLU 13 HG3 0.06 -0.01 -0.22 -0.04 2.34 2.13 1ncuA9 GLY 14 H 0.03 0.34 -0.07 -0.55 8.43 8.18 1ncuA9 GLY 14 HA2 0.02 0.05 0.39 -0.51 4.01 3.95 1ncuA9 GLY 14 HA3 0.00 0.04 -0.25 -0.51 4.01 3.29 1ncuA9 GLU 15 H 0.03 0.23 -0.52 -0.55 8.60 7.79 1ncuA9 GLU 15 HA -0.00 0.07 0.33 -0.75 4.29 3.94 1ncuA9 GLU 15 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1ncuA9 GLU 15 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 1ncuA9 GLU 15 HG2 0.04 -0.09 0.00 -0.04 2.34 2.25 1ncuA9 GLU 15 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1ncuA9 SER 16 H -0.05 -0.00 0.00 -0.55 8.46 7.87 1ncuA9 SER 16 HA -0.13 0.15 0.30 -0.75 4.49 4.07 1ncuA9 SER 16 HB2 -0.06 -0.05 -0.62 -0.04 3.95 3.18 1ncuA9 SER 16 HB3 -0.09 -0.07 0.17 -0.04 3.93 3.89 1ncuA9 ALA 17 H -0.18 0.29 0.17 -0.55 8.40 8.14 1ncuA9 ALA 17 HA -0.27 0.12 0.72 -0.75 4.34 4.16 1ncuA9 ALA 17 HB3 -0.06 0.00 0.07 -0.04 1.41 1.39 1ncuA9 ARG 18 H -0.47 0.17 0.21 -0.55 8.46 7.82 1ncuA9 ARG 18 HA -0.72 0.09 0.81 -0.75 4.34 3.76 1ncuA9 ARG 18 HB2 -0.26 0.01 -0.02 -0.04 1.90 1.59 1ncuA9 ARG 18 HB3 -0.28 0.02 -0.03 -0.04 1.80 1.47 1ncuA9 ARG 18 HG2 -0.28 -0.04 0.21 -0.04 1.67 1.52 1ncuA9 ARG 18 HG3 -0.16 -0.01 -0.10 -0.04 1.67 1.37 1ncuA9 ARG 18 HD2 -0.10 -0.01 0.00 -0.04 3.22 3.07 1ncuA9 ARG 18 HD3 -0.16 0.03 0.01 -0.04 3.22 3.06 1ncuA9 PHE 19 H -0.42 0.26 0.16 -0.55 8.34 7.79 1ncuA9 PHE 19 HA -0.10 0.14 0.90 -0.75 4.62 4.81 1ncuA9 PHE 19 HB2 -0.34 -0.07 0.16 -0.04 3.15 2.86 1ncuA9 PHE 19 HB3 -0.17 -0.09 0.03 -0.04 3.06 2.79 1ncuA9 PHE 19 HD2 -0.42 -0.06 -0.07 -0.04 7.28 6.69 1ncuA9 PHE 19 HE2 -0.24 -0.02 -0.23 -0.04 7.38 6.86 1ncuA9 PHE 19 HZ -0.08 -0.11 -0.20 -0.04 7.32 6.88 1ncuA9 SER 20 H 0.19 0.17 0.17 -0.55 8.46 8.44 1ncuA9 SER 20 HA 0.20 0.18 0.89 -0.75 4.49 5.00 1ncuA9 SER 20 HB2 0.06 0.06 -0.12 -0.04 3.95 3.91 1ncuA9 SER 20 HB3 0.07 -0.05 -0.06 -0.04 3.93 3.86 1ncuA9 CYS 21 H 0.32 0.51 0.12 -0.55 8.50 8.90 1ncuA9 CYS 21 HA 0.13 0.24 0.64 -0.75 4.58 4.84 1ncuA9 CYS 21 HB2 0.04 0.11 0.07 -0.04 2.97 3.15 1ncuA9 CYS 21 HB3 0.19 -0.06 -0.12 -0.04 2.97 2.94 1ncuA9 ASP 22 H 0.08 0.24 0.16 -0.55 8.40 8.33 1ncuA9 ASP 22 HA 0.09 0.04 0.92 -0.75 4.63 4.92 1ncuA9 ASP 22 HB2 0.05 -0.10 0.27 -0.04 2.71 2.89 1ncuA9 ASP 22 HB3 0.06 0.07 0.08 -0.04 2.70 2.87 1ncuA9 THR 23 H 0.09 0.27 0.25 -0.55 8.28 8.34 1ncuA9 THR 23 HA 0.04 -0.09 1.12 -0.75 4.39 4.70 1ncuA9 THR 23 HB 0.01 0.04 -0.09 -0.04 4.32 4.24 1ncuA9 THR 23 HG23 -0.01 -0.01 -0.30 -0.04 1.22 0.85 1ncuA9 ASP 24 H 0.05 0.38 0.33 -0.55 8.40 8.62 1ncuA9 ASP 24 HA 0.23 0.19 0.87 -0.75 4.63 5.17 1ncuA9 ASP 24 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1ncuA9 ASP 24 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1ncuA9 GLY 25 H 0.19 0.17 0.02 -0.55 8.43 8.26 1ncuA9 GLY 25 HA2 0.06 -0.16 -0.02 -0.51 4.01 3.37 1ncuA9 GLY 25 HA3 0.08 0.18 0.33 -0.51 4.01 4.08 1ncuA9 GLU 26 H 0.05 0.22 -0.23 -0.55 8.60 8.10 1ncuA9 GLU 26 HA 0.12 0.29 0.69 -0.75 4.29 4.64 1ncuA9 GLU 26 HB2 0.04 -0.22 0.01 -0.04 2.09 1.88 1ncuA9 GLU 26 HB3 0.03 0.32 0.15 -0.04 1.99 2.45 1ncuA9 GLU 26 HG2 0.03 -0.09 0.08 -0.04 2.34 2.31 1ncuA9 GLU 26 HG3 0.04 0.11 -0.02 -0.04 2.34 2.43 1ncuA9 PRO 27 HA 0.07 0.00 0.46 -0.51 4.44 4.46 1ncuA9 PRO 27 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 1ncuA9 PRO 27 HB3 0.03 -0.00 0.15 -0.04 2.02 2.16 1ncuA9 PRO 27 HG2 0.01 0.04 0.19 -0.04 2.03 2.23 1ncuA9 PRO 27 HG3 0.01 0.04 0.14 -0.04 2.03 2.18 1ncuA9 PRO 27 HD2 0.01 0.05 0.35 -0.04 3.68 4.05 1ncuA9 PRO 27 HD3 0.02 0.09 0.26 -0.04 3.65 3.98 1ncuA9 VAL 28 H 0.01 0.15 0.05 -0.55 8.24 7.90 1ncuA9 VAL 28 HA -0.13 0.24 0.86 -0.75 4.13 4.34 1ncuA9 VAL 28 HB -0.08 -0.13 0.05 -0.04 2.12 1.91 1ncuA9 VAL 28 HG13 -0.25 0.04 0.04 -0.04 0.97 0.76 1ncuA9 VAL 28 HG23 -0.17 -0.04 -0.10 -0.04 0.95 0.60 1ncuA9 PRO 29 HA -0.01 0.03 0.45 -0.51 4.44 4.40 1ncuA9 PRO 29 HB2 0.00 0.04 -0.12 -0.04 2.28 2.16 1ncuA9 PRO 29 HB3 0.04 -0.01 -0.27 -0.04 2.02 1.74 1ncuA9 PRO 29 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1ncuA9 PRO 29 HG3 0.21 -0.01 -0.14 -0.04 2.03 2.05 1ncuA9 PRO 29 HD2 -0.57 0.31 0.32 -0.04 3.68 3.69 1ncuA9 PRO 29 HD3 0.13 0.22 0.19 -0.04 3.65 4.15 1ncuA9 THR 30 H -0.03 0.37 0.23 -0.55 8.28 8.30 1ncuA9 THR 30 HA -0.03 0.22 0.83 -0.75 4.39 4.66 1ncuA9 THR 30 HB -0.03 0.05 -0.11 -0.04 4.32 4.19 1ncuA9 THR 30 HG23 -0.03 -0.05 -0.08 -0.04 1.22 1.01 1ncuA9 VAL 31 H -0.00 0.23 0.15 -0.55 8.24 8.07 1ncuA9 VAL 31 HA -0.16 0.12 0.65 -0.75 4.13 3.99 1ncuA9 VAL 31 HB 0.06 0.05 -0.44 -0.04 2.12 1.75 1ncuA9 VAL 31 HG13 0.34 -0.01 -0.22 -0.04 0.97 1.04 1ncuA9 VAL 31 HG23 -0.19 -0.02 -0.12 -0.04 0.95 0.58 1ncuA9 THR 32 H -0.34 0.21 -0.16 -0.55 8.28 7.44 1ncuA9 THR 32 HA 0.02 0.10 0.79 -0.75 4.39 4.54 1ncuA9 THR 32 HB -0.10 -0.01 0.19 -0.04 4.32 4.36 1ncuA9 THR 32 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1ncuA9 TRP 33 H 0.29 0.12 0.06 -0.55 7.97 7.89 1ncuA9 TRP 33 HA -0.08 0.27 0.88 -0.75 4.62 4.94 1ncuA9 TRP 33 HB2 -0.49 -0.21 0.18 -0.04 3.23 2.67 1ncuA9 TRP 33 HB3 -0.53 0.11 -0.01 -0.04 3.23 2.76 1ncuA9 TRP 33 HD1 -0.15 -0.02 -0.08 -0.04 7.22 6.93 1ncuA9 TRP 33 HE1 -0.01 0.07 -0.18 -0.04 10.20 10.04 1ncuA9 TRP 33 HE3 0.26 0.09 -0.26 -0.04 7.59 7.64 1ncuA9 TRP 33 HZ2 0.07 -0.01 -0.34 -0.04 7.44 7.12 1ncuA9 TRP 33 HZ3 -0.28 0.06 -0.24 -0.04 7.13 6.63 1ncuA9 TRP 33 HH2 0.05 -0.02 -0.25 -0.04 7.19 6.92 1ncuA9 LEU 34 H -0.02 0.38 0.14 -0.55 8.37 8.33 1ncuA9 LEU 34 HA 0.05 0.06 0.43 -0.75 4.35 4.13 1ncuA9 LEU 34 HB2 0.02 0.16 -0.10 -0.04 1.64 1.68 1ncuA9 LEU 34 HB3 -0.00 -0.01 -0.42 -0.04 1.64 1.17 1ncuA9 LEU 34 HG -0.02 -0.05 -0.25 -0.04 1.64 1.28 1ncuA9 LEU 34 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 1ncuA9 LEU 34 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1ncuA9 ARG 35 H 0.14 0.10 -0.18 -0.55 8.46 7.97 1ncuA9 ARG 35 HA -0.03 0.14 0.53 -0.75 4.34 4.23 1ncuA9 ARG 35 HB2 -0.02 -0.12 -0.20 -0.04 1.90 1.51 1ncuA9 ARG 35 HB3 0.11 0.10 0.11 -0.04 1.80 2.08 1ncuA9 ARG 35 HG2 -0.18 -0.01 -0.63 -0.04 1.67 0.81 1ncuA9 ARG 35 HG3 -0.14 0.03 -0.09 -0.04 1.67 1.43 1ncuA9 ARG 35 HD2 -0.07 -0.03 -0.12 -0.04 3.22 2.96 1ncuA9 ARG 35 HD3 -0.11 0.00 -0.06 -0.04 3.22 3.01 1ncuA9 LYS 36 H -0.01 0.19 0.02 -0.55 8.42 8.07 1ncuA9 LYS 36 HA -0.00 0.03 0.33 -0.75 4.32 3.91 1ncuA9 LYS 36 HB2 -0.04 -0.06 -0.29 -0.04 1.87 1.44 1ncuA9 LYS 36 HB3 -0.05 0.20 0.05 -0.04 1.79 1.95 1ncuA9 LYS 36 HG2 -0.01 -0.02 0.15 -0.04 1.46 1.54 1ncuA9 LYS 36 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.42 1ncuA9 LYS 36 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.62 1ncuA9 LYS 36 HD3 -0.04 0.04 0.05 -0.04 1.68 1.70 1ncuA9 LYS 36 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1ncuA9 LYS 36 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1ncuA9 GLY 37 H 0.07 -0.18 -0.75 -0.55 8.43 7.03 1ncuA9 GLY 37 HA2 0.08 0.25 0.78 -0.51 4.01 4.61 1ncuA9 GLY 37 HA3 0.20 0.09 0.21 -0.51 4.01 4.00 1ncuA9 GLN 38 H 0.05 0.05 -0.19 -0.55 8.47 7.83 1ncuA9 GLN 38 HA 0.04 0.02 0.33 -0.75 4.36 4.00 1ncuA9 GLN 38 HB2 0.07 0.05 -0.56 -0.04 2.15 1.68 1ncuA9 GLN 38 HB3 0.07 -0.02 0.31 -0.04 2.02 2.34 1ncuA9 GLN 38 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 1ncuA9 GLN 38 HG3 0.04 0.02 -0.05 -0.04 2.39 2.37 1ncuA9 GLN 38 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1ncuA9 GLN 38 HE22 0.03 0.02 -0.05 -0.04 7.69 7.64 1ncuA9 VAL 39 H 0.08 0.59 0.34 -0.55 8.24 8.69 1ncuA9 VAL 39 HA -0.00 0.11 0.61 -0.75 4.13 4.10 1ncuA9 VAL 39 HB 0.00 -0.13 0.11 -0.04 2.12 2.06 1ncuA9 VAL 39 HG13 0.02 0.01 -0.28 -0.04 0.97 0.67 1ncuA9 VAL 39 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 1ncuA9 LEU 40 H -0.12 0.23 0.31 -0.55 8.37 8.24 1ncuA9 LEU 40 HA -1.13 0.16 0.81 -0.75 4.35 3.43 1ncuA9 LEU 40 HB2 -0.41 0.15 0.11 -0.04 1.64 1.45 1ncuA9 LEU 40 HB3 -1.41 -0.06 -0.09 -0.04 1.64 0.04 1ncuA9 LEU 40 HG -1.06 0.01 -0.10 -0.04 1.64 0.45 1ncuA9 LEU 40 HD13 -0.15 0.09 -0.44 -0.04 0.93 0.39 1ncuA9 LEU 40 HD23 -0.50 -0.00 -0.23 -0.04 0.89 0.11 1ncuA9 SER 41 H -0.10 -0.00 0.16 -0.55 8.46 7.97 1ncuA9 SER 41 HA -0.06 -0.02 0.34 -0.75 4.49 3.99 1ncuA9 SER 41 HB2 0.04 0.11 0.04 -0.04 3.95 4.10 1ncuA9 SER 41 HB3 0.06 -0.04 0.15 -0.04 3.93 4.06 1ncuA9 THR 42 H 0.10 0.03 0.23 -0.55 8.28 8.09 1ncuA9 THR 42 HA 0.15 0.35 0.37 -0.75 4.39 4.51 1ncuA9 THR 42 HB 0.05 0.04 0.19 -0.04 4.32 4.56 1ncuA9 THR 42 HG23 0.04 -0.04 0.12 -0.04 1.22 1.30 1ncuA9 SER 43 H 0.35 0.08 -0.75 -0.55 8.46 7.59 1ncuA9 SER 43 HA 0.09 0.11 0.31 -0.75 4.49 4.25 1ncuA9 SER 43 HB2 0.48 -0.01 -0.19 -0.04 3.95 4.18 1ncuA9 SER 43 HB3 0.22 -0.10 0.00 -0.04 3.93 4.02 1ncuA9 ALA 44 H -0.16 -0.17 -0.05 -0.55 8.40 7.48 1ncuA9 ALA 44 HA -0.03 0.15 0.30 -0.75 4.34 4.00 1ncuA9 ALA 44 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.28 1ncuA9 ARG 45 H -0.24 -0.04 0.10 -0.55 8.46 7.73 1ncuA9 ARG 45 HA -0.11 0.18 0.33 -0.75 4.34 3.99 1ncuA9 ARG 45 HB2 -0.13 -0.14 -0.04 -0.04 1.90 1.55 1ncuA9 ARG 45 HB3 -0.16 0.33 -0.13 -0.04 1.80 1.81 1ncuA9 ARG 45 HG2 -1.27 -0.28 -0.04 -0.04 1.67 0.03 1ncuA9 ARG 45 HG3 -0.54 -0.01 -0.17 -0.04 1.67 0.91 1ncuA9 ARG 45 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.17 1ncuA9 ARG 45 HD3 -0.08 -0.03 -0.10 -0.04 3.22 2.97 1ncuA9 HIS 46 H -0.62 -0.11 0.18 -0.55 8.41 7.32 1ncuA9 HIS 46 HA 0.01 0.04 0.99 -0.75 4.63 4.92 1ncuA9 HIS 46 HB2 0.37 0.09 0.14 -0.04 3.26 3.82 1ncuA9 HIS 46 HB3 0.12 0.00 0.07 -0.04 3.20 3.35 1ncuA9 HIS 46 HD2 0.04 -0.11 -0.00 -0.04 6.97 6.85 1ncuA9 HIS 46 HE1 0.07 0.13 0.06 -0.04 7.75 7.96 1ncuA9 GLN 47 H 0.16 0.44 0.34 -0.55 8.47 8.87 1ncuA9 GLN 47 HA 0.10 0.05 0.93 -0.75 4.36 4.69 1ncuA9 GLN 47 HB2 0.01 -0.05 -0.27 -0.04 2.15 1.80 1ncuA9 GLN 47 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1ncuA9 GLN 47 HG2 0.02 0.04 0.11 -0.04 2.40 2.52 1ncuA9 GLN 47 HG3 -0.01 0.00 -0.03 -0.04 2.39 2.31 1ncuA9 GLN 47 HE21 -0.04 -0.07 -0.32 -0.04 6.97 6.50 1ncuA9 GLN 47 HE22 -0.01 0.06 -0.48 -0.04 7.69 7.22 1ncuA9 VAL 48 H 0.05 0.16 0.27 -0.55 8.24 8.18 1ncuA9 VAL 48 HA 0.01 0.21 1.13 -0.75 4.13 4.72 1ncuA9 VAL 48 HB -0.14 -0.17 -0.10 -0.04 2.12 1.68 1ncuA9 VAL 48 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1ncuA9 VAL 48 HG23 -0.94 0.03 0.01 -0.04 0.95 0.01 1ncuA9 THR 49 H -0.03 0.52 0.39 -0.55 8.28 8.61 1ncuA9 THR 49 HA 0.03 0.13 0.75 -0.75 4.39 4.54 1ncuA9 THR 49 HB -0.00 0.06 -0.18 -0.04 4.32 4.16 1ncuA9 THR 49 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1ncuA9 THR 50 H 0.05 0.23 0.22 -0.55 8.28 8.23 1ncuA9 THR 50 HA 0.12 0.07 1.00 -0.75 4.39 4.82 1ncuA9 THR 50 HB 0.06 0.11 0.02 -0.04 4.32 4.47 1ncuA9 THR 50 HG23 0.14 -0.01 -0.25 -0.04 1.22 1.06 1ncuA9 THR 51 H 0.06 0.22 0.05 -0.55 8.28 8.06 1ncuA9 THR 51 HA 0.01 0.19 0.87 -0.75 4.39 4.71 1ncuA9 THR 51 HB 0.05 -0.09 0.14 -0.04 4.32 4.38 1ncuA9 THR 51 HG23 0.04 0.00 0.11 -0.04 1.22 1.32 1ncuA9 LYS 52 H 0.02 0.10 0.15 -0.55 8.42 8.14 1ncuA9 LYS 52 HA -0.22 0.10 0.42 -0.75 4.32 3.87 1ncuA9 LYS 52 HB2 0.20 -0.16 0.24 -0.04 1.87 2.11 1ncuA9 LYS 52 HB3 0.12 0.08 0.12 -0.04 1.79 2.07 1ncuA9 LYS 52 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 1ncuA9 LYS 52 HG3 0.08 -0.00 0.11 -0.04 1.46 1.61 1ncuA9 LYS 52 HD2 0.19 0.01 0.06 -0.04 1.69 1.92 1ncuA9 LYS 52 HD3 0.02 0.03 0.06 -0.04 1.68 1.75 1ncuA9 LYS 52 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 1ncuA9 LYS 52 HE3 0.04 -0.01 0.04 -0.04 2.99 3.03 1ncuA9 TYR 53 H 0.23 0.03 0.02 -0.55 8.29 8.02 1ncuA9 TYR 53 HA 0.02 0.31 0.92 -0.75 4.56 5.06 1ncuA9 TYR 53 HB2 0.02 -0.11 0.07 -0.04 3.06 3.00 1ncuA9 TYR 53 HB3 0.01 0.18 0.31 -0.04 2.98 3.44 1ncuA9 TYR 53 HD2 0.01 -0.10 0.09 -0.04 7.15 7.12 1ncuA9 TYR 53 HE2 0.01 0.16 0.10 -0.04 6.85 7.08 1ncuA9 LYS 54 H 0.07 0.13 -0.35 -0.55 8.42 7.72 1ncuA9 LYS 54 HA 0.11 0.05 0.91 -0.75 4.32 4.63 1ncuA9 LYS 54 HB2 0.09 0.06 -0.11 -0.04 1.87 1.87 1ncuA9 LYS 54 HB3 0.10 0.04 -0.01 -0.04 1.79 1.88 1ncuA9 LYS 54 HG2 0.14 -0.06 -0.32 -0.04 1.46 1.18 1ncuA9 LYS 54 HG3 0.09 -0.10 0.03 -0.04 1.46 1.45 1ncuA9 LYS 54 HD2 0.07 0.05 -0.09 -0.04 1.69 1.69 1ncuA9 LYS 54 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.65 1ncuA9 LYS 54 HE2 0.07 0.01 -0.12 -0.04 2.99 2.90 1ncuA9 LYS 54 HE3 0.06 0.04 -0.11 -0.04 2.99 2.94 1ncuA9 SER 55 H 0.16 0.56 0.29 -0.55 8.46 8.92 1ncuA9 SER 55 HA 0.16 0.11 0.96 -0.75 4.49 4.96 1ncuA9 SER 55 HB2 0.21 0.03 0.02 -0.04 3.95 4.16 1ncuA9 SER 55 HB3 0.65 -0.05 -0.06 -0.04 3.93 4.43 1ncuA9 THR 56 H 0.18 0.59 0.30 -0.55 8.28 8.80 1ncuA9 THR 56 HA 0.14 0.04 0.79 -0.75 4.39 4.61 1ncuA9 THR 56 HB -0.02 0.19 0.13 -0.04 4.32 4.58 1ncuA9 THR 56 HG23 0.07 -0.01 -0.40 -0.04 1.22 0.84 1ncuA9 PHE 57 H -0.20 0.32 0.08 -0.55 8.34 7.98 1ncuA9 PHE 57 HA -0.57 0.15 1.14 -0.75 4.62 4.58 1ncuA9 PHE 57 HB2 -2.82 -0.05 -0.15 -0.04 3.15 0.09 1ncuA9 PHE 57 HB3 -1.34 -0.01 0.01 -0.04 3.06 1.68 1ncuA9 PHE 57 HD2 -0.42 0.06 -0.08 -0.04 7.28 6.80 1ncuA9 PHE 57 HE2 -0.15 -0.05 -0.17 -0.04 7.38 6.97 1ncuA9 PHE 57 HZ -0.33 -0.03 -0.11 -0.04 7.32 6.82 1ncuA9 GLU 58 H -0.36 0.57 0.36 -0.55 8.60 8.62 1ncuA9 GLU 58 HA -0.82 0.41 1.10 -0.75 4.29 4.23 1ncuA9 GLU 58 HB2 -0.36 0.05 -0.10 -0.04 2.09 1.64 1ncuA9 GLU 58 HB3 -0.33 -0.08 -0.16 -0.04 1.99 1.38 1ncuA9 GLU 58 HG2 -0.17 -0.00 -0.10 -0.04 2.34 2.03 1ncuA9 GLU 58 HG3 -0.21 0.11 0.17 -0.04 2.34 2.37 1ncuA9 ILE 59 H -0.48 0.52 0.22 -0.55 8.25 7.96 1ncuA9 ILE 59 HA -0.16 0.03 1.07 -0.75 4.18 4.36 1ncuA9 ILE 59 HB -0.08 0.02 0.08 -0.04 1.89 1.86 1ncuA9 ILE 59 HG12 -0.66 -0.01 -0.28 -0.04 1.49 0.50 1ncuA9 ILE 59 HG13 -0.71 0.05 -0.29 -0.04 1.21 0.22 1ncuA9 ILE 59 HG23 0.09 -0.02 -0.02 -0.04 0.93 0.93 1ncuA9 ILE 59 HD13 0.17 0.02 -0.14 -0.04 0.88 0.90 1ncuA9 SER 60 H -0.06 0.06 0.21 -0.55 8.46 8.13 1ncuA9 SER 60 HA -0.05 0.14 0.27 -0.75 4.49 4.10 1ncuA9 SER 60 HB2 -0.07 -0.09 -0.14 -0.04 3.95 3.60 1ncuA9 SER 60 HB3 -0.05 0.10 0.14 -0.04 3.93 4.07 1ncuA9 SER 61 H -0.02 -0.14 0.30 -0.55 8.46 8.06 1ncuA9 SER 61 HA -0.01 0.24 0.94 -0.75 4.49 4.90 1ncuA9 SER 61 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 1ncuA9 SER 61 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 1ncuA9 VAL 62 H 0.01 -0.19 0.08 -0.55 8.24 7.59 1ncuA9 VAL 62 HA -0.01 -0.05 0.27 -0.75 4.13 3.59 1ncuA9 VAL 62 HB 0.09 -0.02 -0.06 -0.04 2.12 2.09 1ncuA9 VAL 62 HG13 0.05 0.03 -0.53 -0.04 0.97 0.48 1ncuA9 VAL 62 HG23 0.12 0.01 -0.23 -0.04 0.95 0.80 1ncuA9 GLN 63 H 0.01 0.02 0.12 -0.55 8.47 8.08 1ncuA9 GLN 63 HA 0.01 0.20 0.58 -0.75 4.36 4.40 1ncuA9 GLN 63 HB2 0.01 -0.18 0.25 -0.04 2.15 2.19 1ncuA9 GLN 63 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1ncuA9 GLN 63 HG2 -0.01 0.15 0.05 -0.04 2.40 2.56 1ncuA9 GLN 63 HG3 -0.01 0.02 0.11 -0.04 2.39 2.46 1ncuA9 GLN 63 HE21 -0.01 0.05 0.04 -0.04 6.97 7.02 1ncuA9 GLN 63 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 1ncuA9 ALA 64 H 0.02 0.02 0.12 -0.55 8.40 8.02 1ncuA9 ALA 64 HA 0.01 0.09 0.47 -0.75 4.34 4.16 1ncuA9 ALA 64 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 1ncuA9 SER 65 H 0.04 0.00 0.04 -0.55 8.46 8.00 1ncuA9 SER 65 HA 0.02 0.20 0.74 -0.75 4.49 4.70 1ncuA9 SER 65 HB2 0.02 0.06 -0.20 -0.04 3.95 3.79 1ncuA9 SER 65 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 1ncuA9 ASP 66 H 0.08 0.15 -0.06 -0.55 8.40 8.03 1ncuA9 ASP 66 HA 0.23 0.22 0.80 -0.75 4.63 5.13 1ncuA9 ASP 66 HB2 0.19 -0.14 -0.05 -0.04 2.71 2.66 1ncuA9 ASP 66 HB3 0.43 0.19 -0.01 -0.04 2.70 3.27 1ncuA9 GLU 67 H 0.02 -0.06 -0.19 -0.55 8.60 7.83 1ncuA9 GLU 67 HA -0.05 0.01 0.28 -0.75 4.29 3.77 1ncuA9 GLU 67 HB2 -0.22 0.15 -0.70 -0.04 2.09 1.27 1ncuA9 GLU 67 HB3 -0.25 -0.14 0.15 -0.04 1.99 1.71 1ncuA9 GLU 67 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.21 1ncuA9 GLU 67 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.24 1ncuA9 GLY 68 H -0.11 0.00 0.16 -0.55 8.43 7.93 1ncuA9 GLY 68 HA2 0.02 0.38 0.40 -0.51 4.01 4.30 1ncuA9 GLY 68 HA3 -0.02 -0.02 0.14 -0.51 4.01 3.60 1ncuA9 ASN 69 H -0.18 -0.05 0.12 -0.55 8.53 7.87 1ncuA9 ASN 69 HA -0.09 0.10 0.90 -0.75 4.76 4.92 1ncuA9 ASN 69 HB2 -0.10 -0.03 0.04 -0.04 2.88 2.75 1ncuA9 ASN 69 HB3 -0.16 -0.01 0.14 -0.04 2.79 2.72 1ncuA9 ASN 69 HD21 -0.08 -0.03 -0.04 -0.04 7.03 6.84 1ncuA9 ASN 69 HD22 -0.10 -0.01 -0.06 -0.04 7.74 7.53 1ncuA9 TYR 70 H -0.16 0.53 0.41 -0.55 8.29 8.52 1ncuA9 TYR 70 HA -0.13 0.10 0.66 -0.75 4.56 4.43 1ncuA9 TYR 70 HB2 0.29 -0.11 -0.13 -0.04 3.06 3.07 1ncuA9 TYR 70 HB3 0.36 -0.01 -0.20 -0.04 2.98 3.09 1ncuA9 TYR 70 HD2 0.12 -0.11 -0.13 -0.04 7.15 6.99 1ncuA9 TYR 70 HE2 0.11 -0.06 -0.08 -0.04 6.85 6.78 1ncuA9 SER 71 H -0.04 0.12 -0.15 -0.55 8.46 7.85 1ncuA9 SER 71 HA -1.04 0.17 0.86 -0.75 4.49 3.73 1ncuA9 SER 71 HB2 -0.18 -0.02 0.14 -0.04 3.95 3.84 1ncuA9 SER 71 HB3 -0.29 0.03 0.22 -0.04 3.93 3.85 1ncuA9 VAL 72 H -0.16 0.55 0.26 -0.55 8.24 8.34 1ncuA9 VAL 72 HA -0.41 0.19 0.90 -0.75 4.13 4.06 1ncuA9 VAL 72 HB -1.09 0.04 -0.30 -0.04 2.12 0.73 1ncuA9 VAL 72 HG13 -0.21 0.02 0.09 -0.04 0.97 0.83 1ncuA9 VAL 72 HG23 -1.50 -0.02 -0.27 -0.04 0.95 -0.89 1ncuA9 VAL 73 H -0.23 0.54 0.27 -0.55 8.24 8.27 1ncuA9 VAL 73 HA -0.14 0.08 0.83 -0.75 4.13 4.14 1ncuA9 VAL 73 HB -0.09 0.06 -0.01 -0.04 2.12 2.04 1ncuA9 VAL 73 HG13 -0.09 -0.02 -0.04 -0.04 0.97 0.78 1ncuA9 VAL 73 HG23 -0.10 0.05 0.16 -0.04 0.95 1.02 1ncuA9 VAL 74 H -0.15 0.27 0.37 -0.55 8.24 8.18 1ncuA9 VAL 74 HA -0.14 0.02 0.62 -0.75 4.13 3.88 1ncuA9 VAL 74 HB -0.15 -0.05 0.05 -0.04 2.12 1.93 1ncuA9 VAL 74 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.64 1ncuA9 VAL 74 HG23 -0.12 -0.03 0.06 -0.04 0.95 0.82 1ncuA9 GLU 75 H -0.06 0.13 0.06 -0.55 8.60 8.17 1ncuA9 GLU 75 HA -0.03 0.14 0.85 -0.75 4.29 4.49 1ncuA9 GLU 75 HB2 -0.04 -0.04 -0.03 -0.04 2.09 1.95 1ncuA9 GLU 75 HB3 -0.03 0.09 0.11 -0.04 1.99 2.12 1ncuA9 GLU 75 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 1ncuA9 GLU 75 HG3 -0.06 0.01 -0.82 -0.04 2.34 1.43 1ncuA9 ASN 76 H -0.02 0.55 0.23 -0.55 8.53 8.74 1ncuA9 ASN 76 HA -0.02 0.14 0.47 -0.75 4.76 4.60 1ncuA9 ASN 76 HB2 -0.01 0.08 0.05 -0.04 2.88 2.97 1ncuA9 ASN 76 HB3 -0.00 -0.13 -0.44 -0.04 2.79 2.18 1ncuA9 ASN 76 HD21 0.02 0.12 -0.86 -0.04 7.03 6.26 1ncuA9 ASN 76 HD22 0.03 0.13 -0.88 -0.04 7.74 6.98 1ncuA9 SER 77 H -0.00 0.26 0.10 -0.55 8.46 8.28 1ncuA9 SER 77 HA -0.00 0.02 0.37 -0.75 4.49 4.12 1ncuA9 SER 77 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1ncuA9 SER 77 HB3 0.00 -0.01 0.24 -0.04 3.93 4.12 1ncuA9 GLU 78 H 0.00 -0.19 -0.63 -0.55 8.60 7.23 1ncuA9 GLU 78 HA -0.00 0.14 0.62 -0.75 4.29 4.29 1ncuA9 GLU 78 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1ncuA9 GLU 78 HB3 0.00 0.13 -0.27 -0.04 1.99 1.80 1ncuA9 GLU 78 HG2 0.00 -0.14 -0.09 -0.04 2.34 2.08 1ncuA9 GLU 78 HG3 0.00 -0.03 -0.15 -0.04 2.34 2.12 1ncuA9 GLY 79 H -0.00 -0.07 -0.12 -0.55 8.43 7.70 1ncuA9 GLY 79 HA2 -0.01 0.25 0.93 -0.51 4.01 4.68 1ncuA9 GLY 79 HA3 -0.00 -0.13 0.35 -0.51 4.01 3.71 1ncuA9 LYS 80 H -0.01 0.21 0.13 -0.55 8.42 8.19 1ncuA9 LYS 80 HA -0.03 0.10 0.81 -0.75 4.32 4.45 1ncuA9 LYS 80 HB2 -0.02 -0.01 -0.20 -0.04 1.87 1.59 1ncuA9 LYS 80 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.81 1ncuA9 LYS 80 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1ncuA9 LYS 80 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.34 1ncuA9 LYS 80 HD2 -0.03 -0.02 0.30 -0.04 1.69 1.90 1ncuA9 LYS 80 HD3 -0.02 0.03 -0.29 -0.04 1.68 1.36 1ncuA9 LYS 80 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.83 1ncuA9 LYS 80 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.84 1ncuA9 GLN 81 H -0.04 0.61 0.21 -0.55 8.47 8.70 1ncuA9 GLN 81 HA -0.04 0.14 0.79 -0.75 4.36 4.49 1ncuA9 GLN 81 HB2 -0.02 0.08 -0.17 -0.04 2.15 2.00 1ncuA9 GLN 81 HB3 -0.03 -0.03 -0.05 -0.04 2.02 1.87 1ncuA9 GLN 81 HG2 -0.03 0.12 0.18 -0.04 2.40 2.62 1ncuA9 GLN 81 HG3 -0.03 0.03 0.23 -0.04 2.39 2.59 1ncuA9 GLN 81 HE21 -0.01 0.12 0.13 -0.04 6.97 7.16 1ncuA9 GLN 81 HE22 -0.01 0.14 0.14 -0.04 7.69 7.91 1ncuA9 GLU 82 H -0.05 0.22 0.24 -0.55 8.60 8.47 1ncuA9 GLU 82 HA -0.12 0.04 0.99 -0.75 4.29 4.45 1ncuA9 GLU 82 HB2 -0.11 -0.01 -0.03 -0.04 2.09 1.90 1ncuA9 GLU 82 HB3 -0.09 0.01 -0.23 -0.04 1.99 1.64 1ncuA9 GLU 82 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.14 1ncuA9 GLU 82 HG3 -0.06 0.03 -0.31 -0.04 2.34 1.96 1ncuA9 ALA 83 H -0.12 0.42 0.35 -0.55 8.40 8.50 1ncuA9 ALA 83 HA -0.01 0.17 0.85 -0.75 4.34 4.60 1ncuA9 ALA 83 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1ncuA9 GLU 84 H 0.05 0.22 0.21 -0.55 8.60 8.53 1ncuA9 GLU 84 HA -0.22 0.14 1.10 -0.75 4.29 4.55 1ncuA9 GLU 84 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1ncuA9 GLU 84 HB3 -0.08 0.04 0.01 -0.04 1.99 1.92 1ncuA9 GLU 84 HG2 -0.08 -0.07 -0.63 -0.04 2.34 1.53 1ncuA9 GLU 84 HG3 -0.06 0.01 -0.11 -0.04 2.34 2.14 1ncuA9 PHE 85 H -0.52 0.44 0.34 -0.55 8.34 8.05 1ncuA9 PHE 85 HA 0.00 0.04 0.47 -0.75 4.62 4.37 1ncuA9 PHE 85 HB2 -0.06 -0.09 -0.17 -0.04 3.15 2.78 1ncuA9 PHE 85 HB3 0.01 0.29 -0.27 -0.04 3.06 3.05 1ncuA9 PHE 85 HD2 0.02 -0.04 -0.52 -0.04 7.28 6.70 1ncuA9 PHE 85 HE2 0.23 -0.07 -0.38 -0.04 7.38 7.12 1ncuA9 PHE 85 HZ 0.53 -0.03 -0.41 -0.04 7.32 7.37 1ncuA9 THR 86 H 0.24 0.12 0.19 -0.55 8.28 8.28 1ncuA9 THR 86 HA 0.08 -0.18 1.17 -0.75 4.39 4.71 1ncuA9 THR 86 HB 0.02 0.11 -0.23 -0.04 4.32 4.18 1ncuA9 THR 86 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 1ncuA9 LEU 87 H 0.30 0.12 0.04 -0.55 8.37 8.28 1ncuA9 LEU 87 HA 0.18 0.21 0.97 -0.75 4.35 4.94 1ncuA9 LEU 87 HB2 0.57 -0.04 0.02 -0.04 1.64 2.15 1ncuA9 LEU 87 HB3 0.32 0.00 -0.08 -0.04 1.64 1.84 1ncuA9 LEU 87 HG 0.32 -0.02 -0.14 -0.04 1.64 1.76 1ncuA9 LEU 87 HD13 -0.28 0.01 -0.34 -0.04 0.93 0.28 1ncuA9 LEU 87 HD23 -0.10 -0.00 -0.22 -0.04 0.89 0.53 1ncuA9 THR 88 H 0.12 0.39 0.32 -0.55 8.28 8.56 1ncuA9 THR 88 HA 0.07 0.47 0.92 -0.75 4.39 5.09 1ncuA9 THR 88 HB 0.04 0.08 0.03 -0.04 4.32 4.42 1ncuA9 THR 88 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 1ncuA9 ILE 89 H 0.02 0.09 -0.09 -0.55 8.25 7.72 1ncuA9 ILE 89 HA 0.04 0.13 0.56 -0.75 4.18 4.16 1ncuA9 ILE 89 HB 0.01 -0.05 -0.11 -0.04 1.89 1.70 1ncuA9 ILE 89 HG12 -0.02 0.14 -0.21 -0.04 1.49 1.37 1ncuA9 ILE 89 HG13 0.02 -0.20 -0.22 -0.04 1.21 0.78 1ncuA9 ILE 89 HG23 0.10 0.01 -0.46 -0.04 0.93 0.55 1ncuA9 ILE 89 HD13 0.08 -0.11 -0.21 -0.04 0.88 0.60 1ncuA9 GLN 90 H -0.09 0.18 -0.03 -0.55 8.47 7.98 1ncuA9 GLN 90 HA -0.86 -0.08 0.52 -0.75 4.36 3.19 1ncuA9 GLN 90 HB2 -0.13 0.13 0.31 -0.04 2.15 2.42 1ncuA9 GLN 90 HB3 -0.15 -0.06 0.22 -0.04 2.02 1.98 1ncuA9 GLN 90 HG2 -0.14 -0.03 0.07 -0.04 2.40 2.26 1ncuA9 GLN 90 HG3 -0.53 -0.02 -0.03 -0.04 2.39 1.77 1ncuA9 GLN 90 HE21 -0.06 0.32 0.24 -0.04 6.97 7.43 1ncuA9 GLN 90 HE22 0.13 -0.05 0.07 -0.04 7.69 7.80 1ncuA9 LYS 91 H -0.71 0.03 0.12 -0.55 8.42 7.30 1ncuA9 LYS 91 HA -0.08 -0.01 0.20 -0.75 4.32 3.68 1ncuA9 LYS 91 HB2 -0.34 -0.08 -0.40 -0.04 1.87 1.01 1ncuA9 LYS 91 HB3 -0.11 0.06 0.07 -0.04 1.79 1.78 1ncuA9 LYS 91 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 1ncuA9 LYS 91 HG3 0.10 -0.02 -0.02 -0.04 1.46 1.48 1ncuA9 LYS 91 HD2 -0.01 0.03 0.04 -0.04 1.69 1.70 1ncuA9 LYS 91 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1ncuA9 LYS 91 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1ncuA9 LYS 91 HE3 0.02 0.01 0.00 -0.04 2.99 2.98