============================================================================= 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 -22.206 0.945 -2.484 -99.200 -91.000 PHE 26 1.000 -5.714 4.731 0.368 -99.200 -91.000 TRP 40 1.040 1.610 -0.636 -1.759 -99.200 -91.000 TRP6 40 1.020 0.849 1.129 -0.339 -99.200 -91.000 HIS 53 0.900 -6.621 -5.299 -5.554 -99.200 -91.000 TYR 60 0.840 15.241 7.162 -1.998 -99.200 -91.000 PHE 64 1.000 -3.717 0.045 -2.751 -99.200 -91.000 TYR 77 0.840 -7.058 -4.641 0.502 -99.200 -91.000 PHE 92 1.000 -3.222 0.392 3.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncuA1 SER -6 HA 0.05 -0.16 0.02 -0.75 4.49 3.64 1ncuA1 SER -6 HB2 -0.06 -0.04 0.01 -0.04 3.95 3.82 1ncuA1 SER -6 HB3 -0.03 0.10 0.04 -0.04 3.93 4.00 1ncuA1 LYS -5 H 0.02 -0.03 0.12 -0.55 8.42 7.98 1ncuA1 LYS -5 HA 0.04 0.03 0.44 -0.75 4.32 4.07 1ncuA1 LYS -5 HB2 0.04 -0.01 0.22 -0.04 1.87 2.08 1ncuA1 LYS -5 HB3 0.05 0.26 -0.40 -0.04 1.79 1.66 1ncuA1 LYS -5 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1ncuA1 LYS -5 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 1ncuA1 LYS -5 HD2 0.00 0.05 -0.23 -0.04 1.69 1.47 1ncuA1 LYS -5 HD3 0.01 -0.06 -0.31 -0.04 1.68 1.28 1ncuA1 LYS -5 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.82 1ncuA1 LYS -5 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1ncuA1 THR -4 H 0.02 -0.20 0.19 -0.55 8.28 7.74 1ncuA1 THR -4 HA 0.01 0.21 0.71 -0.75 4.39 4.57 1ncuA1 THR -4 HB 0.01 0.13 -0.21 -0.04 4.32 4.21 1ncuA1 THR -4 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1ncuA1 THR -3 H 0.01 -0.09 0.17 -0.55 8.28 7.82 1ncuA1 THR -3 HA 0.01 0.19 0.49 -0.75 4.39 4.32 1ncuA1 THR -3 HB 0.00 0.18 -0.23 -0.04 4.32 4.24 1ncuA1 THR -3 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 1ncuA1 LEU -2 H 0.01 -0.07 0.14 -0.55 8.37 7.91 1ncuA1 LEU -2 HA 0.01 0.22 0.75 -0.75 4.35 4.57 1ncuA1 LEU -2 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1ncuA1 LEU -2 HB3 0.03 -0.09 0.05 -0.04 1.64 1.58 1ncuA1 LEU -2 HG 0.01 -0.05 0.08 -0.04 1.64 1.64 1ncuA1 LEU -2 HD13 0.01 0.05 -0.04 -0.04 0.93 0.91 1ncuA1 LEU -2 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.65 1ncuA1 ALA -1 H 0.01 0.11 -0.00 -0.55 8.40 7.97 1ncuA1 ALA -1 HA 0.01 0.19 0.65 -0.75 4.34 4.44 1ncuA1 ALA -1 HB3 0.00 0.06 -0.06 -0.04 1.41 1.36 1ncuA1 ALA 0 H -0.00 0.18 0.13 -0.55 8.40 8.16 1ncuA1 ALA 0 HA 0.01 0.45 1.00 -0.75 4.34 5.04 1ncuA1 ALA 0 HB3 -0.01 -0.05 -0.02 -0.04 1.41 1.28 1ncuA1 ARG 1 H 0.01 0.38 0.17 -0.55 8.46 8.47 1ncuA1 ARG 1 HA -0.01 0.16 0.87 -0.75 4.34 4.61 1ncuA1 ARG 1 HB2 0.00 0.05 0.06 -0.04 1.90 1.97 1ncuA1 ARG 1 HB3 0.00 0.00 -0.20 -0.04 1.80 1.56 1ncuA1 ARG 1 HG2 0.01 -0.04 -0.13 -0.04 1.67 1.47 1ncuA1 ARG 1 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.46 1ncuA1 ARG 1 HD2 0.01 0.04 -0.22 -0.04 3.22 3.01 1ncuA1 ARG 1 HD3 0.00 0.03 -0.08 -0.04 3.22 3.14 1ncuA1 ILE 2 H -0.00 0.19 0.16 -0.55 8.25 8.05 1ncuA1 ILE 2 HA 0.00 0.13 0.85 -0.75 4.18 4.41 1ncuA1 ILE 2 HB -0.00 0.02 0.21 -0.04 1.89 2.08 1ncuA1 ILE 2 HG12 -0.03 -0.15 -0.30 -0.04 1.49 0.97 1ncuA1 ILE 2 HG13 -0.03 0.35 0.00 -0.04 1.21 1.49 1ncuA1 ILE 2 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1ncuA1 ILE 2 HD13 -0.06 -0.00 -0.23 -0.04 0.88 0.54 1ncuA1 LEU 3 H 0.03 0.47 0.28 -0.55 8.37 8.60 1ncuA1 LEU 3 HA 0.02 0.10 0.68 -0.75 4.35 4.40 1ncuA1 LEU 3 HB2 0.02 -0.08 0.09 -0.04 1.64 1.64 1ncuA1 LEU 3 HB3 0.04 0.11 0.29 -0.04 1.64 2.03 1ncuA1 LEU 3 HG 0.02 0.01 0.04 -0.04 1.64 1.66 1ncuA1 LEU 3 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1ncuA1 LEU 3 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1ncuA1 THR 4 H 0.04 0.25 0.15 -0.55 8.28 8.17 1ncuA1 THR 4 HA 0.04 0.22 0.90 -0.75 4.39 4.80 1ncuA1 THR 4 HB 0.06 -0.16 0.30 -0.04 4.32 4.48 1ncuA1 THR 4 HG23 0.05 0.05 0.09 -0.04 1.22 1.37 1ncuA1 LYS 5 H 0.05 0.15 -0.18 -0.55 8.42 7.88 1ncuA1 LYS 5 HA 0.07 -0.08 0.28 -0.75 4.32 3.84 1ncuA1 LYS 5 HB2 0.09 0.06 0.09 -0.04 1.87 2.07 1ncuA1 LYS 5 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1ncuA1 LYS 5 HG2 0.06 -0.10 -0.16 -0.04 1.46 1.23 1ncuA1 LYS 5 HG3 0.08 0.15 -0.23 -0.04 1.46 1.42 1ncuA1 LYS 5 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1ncuA1 LYS 5 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1ncuA1 LYS 5 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.84 1ncuA1 LYS 5 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 1ncuA1 PRO 6 HA 0.14 0.15 0.59 -0.51 4.44 4.81 1ncuA1 PRO 6 HB2 -0.19 0.17 -0.07 -0.04 2.28 2.14 1ncuA1 PRO 6 HB3 0.36 -0.13 -0.14 -0.04 2.02 2.07 1ncuA1 PRO 6 HG2 0.35 0.09 -0.08 -0.04 2.03 2.36 1ncuA1 PRO 6 HG3 0.45 -0.05 -0.09 -0.04 2.03 2.30 1ncuA1 PRO 6 HD2 0.21 0.10 0.12 -0.04 3.68 4.07 1ncuA1 PRO 6 HD3 0.11 0.02 0.14 -0.04 3.65 3.88 1ncuA1 ARG 7 H 0.09 0.06 0.15 -0.55 8.46 8.21 1ncuA1 ARG 7 HA 0.05 0.14 0.58 -0.75 4.34 4.35 1ncuA1 ARG 7 HB2 0.12 0.08 0.13 -0.04 1.90 2.19 1ncuA1 ARG 7 HB3 0.07 -0.09 0.21 -0.04 1.80 1.94 1ncuA1 ARG 7 HG2 0.06 -0.00 0.04 -0.04 1.67 1.73 1ncuA1 ARG 7 HG3 0.07 0.03 -0.13 -0.04 1.67 1.60 1ncuA1 ARG 7 HD2 0.10 0.01 0.13 -0.04 3.22 3.42 1ncuA1 ARG 7 HD3 0.12 0.04 0.10 -0.04 3.22 3.43 1ncuA1 SER 8 H 0.04 0.09 0.16 -0.55 8.46 8.21 1ncuA1 SER 8 HA -0.16 0.15 0.75 -0.75 4.49 4.48 1ncuA1 SER 8 HB2 0.07 0.04 0.12 -0.04 3.95 4.14 1ncuA1 SER 8 HB3 0.11 0.10 0.34 -0.04 3.93 4.43 1ncuA1 MET 9 H 0.09 0.62 0.37 -0.55 8.47 9.01 1ncuA1 MET 9 HA 0.11 0.07 0.51 -0.75 4.52 4.47 1ncuA1 MET 9 HB2 0.44 0.10 -0.68 -0.04 2.15 1.96 1ncuA1 MET 9 HB3 0.27 -0.05 -0.11 -0.04 2.03 2.10 1ncuA1 MET 9 HG2 0.10 -0.06 0.01 -0.04 2.63 2.64 1ncuA1 MET 9 HG3 0.10 -0.15 0.12 -0.04 2.56 2.58 1ncuA1 MET 9 HE3 0.16 -0.02 0.04 -0.04 2.10 2.23 1ncuA1 THR 10 H 0.09 0.22 0.15 -0.55 8.28 8.18 1ncuA1 THR 10 HA 0.08 0.13 0.80 -0.75 4.39 4.65 1ncuA1 THR 10 HB 0.06 -0.02 0.08 -0.04 4.32 4.40 1ncuA1 THR 10 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 1ncuA1 VAL 11 H 0.07 0.66 0.14 -0.55 8.24 8.56 1ncuA1 VAL 11 HA 0.08 0.20 0.76 -0.75 4.13 4.42 1ncuA1 VAL 11 HB 0.06 -0.24 0.16 -0.04 2.12 2.07 1ncuA1 VAL 11 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 1ncuA1 VAL 11 HG23 0.06 0.02 -0.04 -0.04 0.95 0.94 1ncuA1 TYR 12 H 0.17 0.11 0.14 -0.55 8.29 8.17 1ncuA1 TYR 12 HA 0.02 0.05 0.64 -0.75 4.56 4.52 1ncuA1 TYR 12 HB2 0.00 0.00 0.09 -0.04 3.06 3.11 1ncuA1 TYR 12 HB3 0.00 0.02 -0.05 -0.04 2.98 2.92 1ncuA1 TYR 12 HD2 0.01 -0.05 -0.07 -0.04 7.15 6.99 1ncuA1 TYR 12 HE2 0.01 -0.04 0.05 -0.04 6.85 6.83 1ncuA1 GLU 13 H 0.10 -0.06 -0.09 -0.55 8.60 8.01 1ncuA1 GLU 13 HA 0.01 0.11 0.37 -0.75 4.29 4.01 1ncuA1 GLU 13 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1ncuA1 GLU 13 HB3 0.05 0.18 -0.26 -0.04 1.99 1.92 1ncuA1 GLU 13 HG2 0.15 -0.07 -0.23 -0.04 2.34 2.14 1ncuA1 GLU 13 HG3 0.05 -0.04 -0.17 -0.04 2.34 2.14 1ncuA1 GLY 14 H 0.01 0.30 -0.11 -0.55 8.43 8.08 1ncuA1 GLY 14 HA2 -0.03 0.20 0.65 -0.51 4.01 4.32 1ncuA1 GLY 14 HA3 -0.04 -0.15 0.12 -0.51 4.01 3.43 1ncuA1 GLU 15 H -0.00 0.10 -0.36 -0.55 8.60 7.80 1ncuA1 GLU 15 HA -0.02 0.12 0.42 -0.75 4.29 4.06 1ncuA1 GLU 15 HB2 0.01 -0.07 0.14 -0.04 2.09 2.12 1ncuA1 GLU 15 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1ncuA1 GLU 15 HG2 -0.00 0.11 0.02 -0.04 2.34 2.43 1ncuA1 GLU 15 HG3 0.03 -0.10 -0.03 -0.04 2.34 2.20 1ncuA1 SER 16 H -0.06 0.04 -0.01 -0.55 8.46 7.88 1ncuA1 SER 16 HA -0.13 0.23 0.57 -0.75 4.49 4.41 1ncuA1 SER 16 HB2 -0.07 0.07 -0.28 -0.04 3.95 3.63 1ncuA1 SER 16 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.87 1ncuA1 ALA 17 H -0.18 0.24 -0.08 -0.55 8.40 7.83 1ncuA1 ALA 17 HA -0.30 0.17 0.67 -0.75 4.34 4.12 1ncuA1 ALA 17 HB3 -0.03 -0.04 0.11 -0.04 1.41 1.41 1ncuA1 ARG 18 H -0.50 0.31 0.08 -0.55 8.46 7.79 1ncuA1 ARG 18 HA -0.71 0.07 0.72 -0.75 4.34 3.67 1ncuA1 ARG 18 HB2 -0.30 0.01 -0.02 -0.04 1.90 1.56 1ncuA1 ARG 18 HB3 -0.28 0.01 -0.04 -0.04 1.80 1.45 1ncuA1 ARG 18 HG2 -0.27 -0.02 -0.03 -0.04 1.67 1.31 1ncuA1 ARG 18 HG3 -0.22 -0.01 -0.09 -0.04 1.67 1.32 1ncuA1 ARG 18 HD2 -0.11 -0.00 -0.09 -0.04 3.22 2.98 1ncuA1 ARG 18 HD3 -0.12 -0.01 -0.08 -0.04 3.22 2.97 1ncuA1 PHE 19 H -0.38 0.27 0.18 -0.55 8.34 7.87 1ncuA1 PHE 19 HA -0.07 0.15 0.84 -0.75 4.62 4.78 1ncuA1 PHE 19 HB2 -0.24 -0.10 0.12 -0.04 3.15 2.89 1ncuA1 PHE 19 HB3 -0.09 -0.07 0.04 -0.04 3.06 2.90 1ncuA1 PHE 19 HD2 -0.41 -0.07 -0.08 -0.04 7.28 6.68 1ncuA1 PHE 19 HE2 -0.28 -0.03 -0.21 -0.04 7.38 6.82 1ncuA1 PHE 19 HZ -0.12 -0.13 -0.22 -0.04 7.32 6.82 1ncuA1 SER 20 H 0.22 0.21 0.15 -0.55 8.46 8.49 1ncuA1 SER 20 HA 0.22 0.17 0.89 -0.75 4.49 5.02 1ncuA1 SER 20 HB2 0.10 0.05 0.01 -0.04 3.95 4.07 1ncuA1 SER 20 HB3 0.07 -0.03 -0.36 -0.04 3.93 3.56 1ncuA1 CYS 21 H 0.34 0.42 0.08 -0.55 8.50 8.80 1ncuA1 CYS 21 HA 0.14 0.66 0.89 -0.75 4.58 5.51 1ncuA1 CYS 21 HB2 0.05 -0.02 -0.12 -0.04 2.97 2.84 1ncuA1 CYS 21 HB3 0.22 0.01 -0.12 -0.04 2.97 3.04 1ncuA1 ASP 22 H 0.08 0.36 0.05 -0.55 8.40 8.35 1ncuA1 ASP 22 HA 0.10 0.10 0.85 -0.75 4.63 4.93 1ncuA1 ASP 22 HB2 0.05 -0.17 0.25 -0.04 2.71 2.81 1ncuA1 ASP 22 HB3 0.07 0.08 0.06 -0.04 2.70 2.86 1ncuA1 THR 23 H 0.08 0.36 0.28 -0.55 8.28 8.45 1ncuA1 THR 23 HA 0.04 0.02 1.07 -0.75 4.39 4.76 1ncuA1 THR 23 HB -0.00 0.14 0.01 -0.04 4.32 4.43 1ncuA1 THR 23 HG23 -0.02 -0.02 -0.38 -0.04 1.22 0.77 1ncuA1 ASP 24 H 0.05 0.12 0.19 -0.55 8.40 8.22 1ncuA1 ASP 24 HA 0.27 0.21 0.83 -0.75 4.63 5.19 1ncuA1 ASP 24 HB2 0.04 0.00 0.01 -0.04 2.71 2.73 1ncuA1 ASP 24 HB3 0.05 -0.07 0.02 -0.04 2.70 2.66 1ncuA1 GLY 25 H 0.27 0.23 0.03 -0.55 8.43 8.42 1ncuA1 GLY 25 HA2 0.06 0.32 0.43 -0.51 4.01 4.31 1ncuA1 GLY 25 HA3 0.05 -0.03 0.19 -0.51 4.01 3.71 1ncuA1 GLU 26 H 0.05 0.12 -0.13 -0.55 8.60 8.09 1ncuA1 GLU 26 HA 0.10 0.59 0.24 -0.75 4.29 4.47 1ncuA1 GLU 26 HB2 0.04 0.02 -0.31 -0.04 2.09 1.80 1ncuA1 GLU 26 HB3 0.04 -0.20 -0.19 -0.04 1.99 1.60 1ncuA1 GLU 26 HG2 0.02 -0.18 0.02 -0.04 2.34 2.16 1ncuA1 GLU 26 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 1ncuA1 PRO 27 HA 0.07 0.13 0.45 -0.51 4.44 4.58 1ncuA1 PRO 27 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 1ncuA1 PRO 27 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1ncuA1 PRO 27 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 1ncuA1 PRO 27 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 1ncuA1 PRO 27 HD2 0.00 0.11 0.28 -0.04 3.68 4.04 1ncuA1 PRO 27 HD3 0.01 0.08 0.20 -0.04 3.65 3.90 1ncuA1 VAL 28 H -0.00 0.11 -0.06 -0.55 8.24 7.74 1ncuA1 VAL 28 HA -0.20 0.15 0.94 -0.75 4.13 4.26 1ncuA1 VAL 28 HB -0.09 -0.13 0.07 -0.04 2.12 1.93 1ncuA1 VAL 28 HG13 -0.27 0.03 0.04 -0.04 0.97 0.74 1ncuA1 VAL 28 HG23 -0.14 0.05 -0.06 -0.04 0.95 0.76 1ncuA1 PRO 29 HA -0.02 -0.04 0.33 -0.51 4.44 4.20 1ncuA1 PRO 29 HB2 -0.01 -0.03 -0.26 -0.04 2.28 1.94 1ncuA1 PRO 29 HB3 0.04 0.10 -0.82 -0.04 2.02 1.30 1ncuA1 PRO 29 HG2 -0.06 0.03 0.04 -0.04 2.03 2.00 1ncuA1 PRO 29 HG3 0.17 -0.00 0.09 -0.04 2.03 2.25 1ncuA1 PRO 29 HD2 -0.65 0.26 0.29 -0.04 3.68 3.54 1ncuA1 PRO 29 HD3 0.10 0.07 0.27 -0.04 3.65 4.05 1ncuA1 THR 30 H -0.04 0.24 0.11 -0.55 8.28 8.04 1ncuA1 THR 30 HA -0.04 0.15 0.80 -0.75 4.39 4.55 1ncuA1 THR 30 HB -0.04 -0.11 0.06 -0.04 4.32 4.19 1ncuA1 THR 30 HG23 -0.03 -0.03 0.00 -0.04 1.22 1.13 1ncuA1 VAL 31 H -0.01 0.21 0.11 -0.55 8.24 8.00 1ncuA1 VAL 31 HA -0.17 0.16 0.86 -0.75 4.13 4.21 1ncuA1 VAL 31 HB 0.00 0.02 -0.16 -0.04 2.12 1.94 1ncuA1 VAL 31 HG13 0.26 -0.01 -0.04 -0.04 0.97 1.14 1ncuA1 VAL 31 HG23 -0.33 -0.03 -0.14 -0.04 0.95 0.41 1ncuA1 THR 32 H -0.36 0.18 -0.18 -0.55 8.28 7.38 1ncuA1 THR 32 HA -0.01 0.16 0.76 -0.75 4.39 4.54 1ncuA1 THR 32 HB -0.11 -0.07 0.13 -0.04 4.32 4.22 1ncuA1 THR 32 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 1ncuA1 TRP 33 H 0.29 0.19 0.06 -0.55 7.97 7.96 1ncuA1 TRP 33 HA -0.09 0.23 0.91 -0.75 4.62 4.91 1ncuA1 TRP 33 HB2 -0.38 -0.14 0.19 -0.04 3.23 2.86 1ncuA1 TRP 33 HB3 -0.42 0.04 0.01 -0.04 3.23 2.82 1ncuA1 TRP 33 HD1 -0.11 0.05 -0.02 -0.04 7.22 7.11 1ncuA1 TRP 33 HE1 0.01 0.07 -0.13 -0.04 10.20 10.12 1ncuA1 TRP 33 HE3 0.33 0.07 -0.20 -0.04 7.59 7.75 1ncuA1 TRP 33 HZ2 0.11 -0.06 -0.33 -0.04 7.44 7.12 1ncuA1 TRP 33 HZ3 0.10 0.08 -0.17 -0.04 7.13 7.10 1ncuA1 TRP 33 HH2 0.13 -0.02 -0.23 -0.04 7.19 7.03 1ncuA1 LEU 34 H -0.03 0.41 0.09 -0.55 8.37 8.30 1ncuA1 LEU 34 HA 0.00 -0.12 0.53 -0.75 4.35 4.01 1ncuA1 LEU 34 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1ncuA1 LEU 34 HB3 -0.02 0.16 -0.36 -0.04 1.64 1.39 1ncuA1 LEU 34 HG -0.06 -0.06 0.02 -0.04 1.64 1.50 1ncuA1 LEU 34 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.71 1ncuA1 LEU 34 HD23 -0.08 -0.01 -0.25 -0.04 0.89 0.51 1ncuA1 ARG 35 H 0.06 -0.13 0.11 -0.55 8.46 7.94 1ncuA1 ARG 35 HA -0.03 0.20 0.54 -0.75 4.34 4.31 1ncuA1 ARG 35 HB2 -0.01 -0.02 -0.15 -0.04 1.90 1.67 1ncuA1 ARG 35 HB3 0.22 -0.08 0.03 -0.04 1.80 1.92 1ncuA1 ARG 35 HG2 -0.15 0.07 -0.74 -0.04 1.67 0.80 1ncuA1 ARG 35 HG3 -0.10 0.01 -0.32 -0.04 1.67 1.23 1ncuA1 ARG 35 HD2 -0.07 0.01 0.10 -0.04 3.22 3.22 1ncuA1 ARG 35 HD3 -0.12 0.01 -0.14 -0.04 3.22 2.93 1ncuA1 LYS 36 H 0.12 -0.22 0.20 -0.55 8.42 7.97 1ncuA1 LYS 36 HA 0.02 0.12 0.43 -0.75 4.32 4.14 1ncuA1 LYS 36 HB2 -0.05 0.03 -0.63 -0.04 1.87 1.19 1ncuA1 LYS 36 HB3 -0.02 0.02 -0.10 -0.04 1.79 1.65 1ncuA1 LYS 36 HG2 -0.00 -0.05 0.17 -0.04 1.46 1.53 1ncuA1 LYS 36 HG3 -0.02 0.20 0.25 -0.04 1.46 1.84 1ncuA1 LYS 36 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1ncuA1 LYS 36 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1ncuA1 LYS 36 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1ncuA1 LYS 36 HE3 -0.07 0.09 -0.04 -0.04 2.99 2.93 1ncuA1 GLY 37 H 0.30 0.01 0.12 -0.55 8.43 8.31 1ncuA1 GLY 37 HA2 0.17 0.25 0.59 -0.51 4.01 4.51 1ncuA1 GLY 37 HA3 0.38 0.04 0.38 -0.51 4.01 4.30 1ncuA1 GLN 38 H 0.05 0.31 -0.70 -0.55 8.47 7.58 1ncuA1 GLN 38 HA 0.01 0.06 0.27 -0.75 4.36 3.94 1ncuA1 GLN 38 HB2 0.07 -0.05 -0.60 -0.04 2.15 1.52 1ncuA1 GLN 38 HB3 0.01 0.05 0.30 -0.04 2.02 2.33 1ncuA1 GLN 38 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 1ncuA1 GLN 38 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.36 1ncuA1 GLN 38 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1ncuA1 GLN 38 HE22 0.02 0.09 0.04 -0.04 7.69 7.80 1ncuA1 VAL 39 H -0.01 0.03 -0.02 -0.55 8.24 7.68 1ncuA1 VAL 39 HA -0.02 -0.14 0.40 -0.75 4.13 3.61 1ncuA1 VAL 39 HB -0.02 0.05 0.13 -0.04 2.12 2.24 1ncuA1 VAL 39 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1ncuA1 VAL 39 HG23 -0.02 0.05 -0.45 -0.04 0.95 0.48 1ncuA1 LEU 40 H -0.18 -0.21 -0.96 -0.55 8.37 6.47 1ncuA1 LEU 40 HA -0.86 -0.05 0.24 -0.75 4.35 2.92 1ncuA1 LEU 40 HB2 -0.20 0.36 -0.42 -0.04 1.64 1.33 1ncuA1 LEU 40 HB3 -0.81 -0.06 -0.00 -0.04 1.64 0.73 1ncuA1 LEU 40 HG -0.80 0.02 -0.08 -0.04 1.64 0.74 1ncuA1 LEU 40 HD13 0.07 -0.04 -0.33 -0.04 0.93 0.59 1ncuA1 LEU 40 HD23 -0.34 0.03 -0.15 -0.04 0.89 0.39 1ncuA1 SER 41 H -0.20 0.16 0.38 -0.55 8.46 8.25 1ncuA1 SER 41 HA -0.11 -0.18 0.37 -0.75 4.49 3.81 1ncuA1 SER 41 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1ncuA1 SER 41 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 1ncuA1 THR 42 H 0.02 -0.16 -0.08 -0.55 8.28 7.52 1ncuA1 THR 42 HA 0.10 0.21 0.35 -0.75 4.39 4.30 1ncuA1 THR 42 HB 0.04 0.04 0.17 -0.04 4.32 4.53 1ncuA1 THR 42 HG23 0.02 -0.04 0.08 -0.04 1.22 1.25 1ncuA1 SER 43 H 0.12 0.25 -0.11 -0.55 8.46 8.18 1ncuA1 SER 43 HA 0.04 0.14 0.59 -0.75 4.49 4.50 1ncuA1 SER 43 HB2 0.05 -0.14 0.07 -0.04 3.95 3.90 1ncuA1 SER 43 HB3 -0.02 0.23 0.01 -0.04 3.93 4.11 1ncuA1 ALA 44 H 0.24 -0.25 -0.01 -0.55 8.40 7.84 1ncuA1 ALA 44 HA 0.05 0.15 0.39 -0.75 4.34 4.17 1ncuA1 ALA 44 HB3 0.07 -0.01 -0.16 -0.04 1.41 1.27 1ncuA1 ARG 45 H 0.05 -0.07 0.17 -0.55 8.46 8.06 1ncuA1 ARG 45 HA -0.08 0.33 0.68 -0.75 4.34 4.53 1ncuA1 ARG 45 HB2 -0.17 0.12 -0.48 -0.04 1.90 1.32 1ncuA1 ARG 45 HB3 -0.11 0.12 -0.28 -0.04 1.80 1.49 1ncuA1 ARG 45 HG2 -0.75 -0.02 -0.01 -0.04 1.67 0.85 1ncuA1 ARG 45 HG3 -0.73 -0.08 -0.18 -0.04 1.67 0.64 1ncuA1 ARG 45 HD2 -0.10 -0.18 0.00 -0.04 3.22 2.91 1ncuA1 ARG 45 HD3 -0.07 0.10 -0.03 -0.04 3.22 3.17 1ncuA1 HIS 46 H 0.15 -0.13 0.17 -0.55 8.41 8.05 1ncuA1 HIS 46 HA 0.05 0.08 0.86 -0.75 4.63 4.87 1ncuA1 HIS 46 HB2 0.05 0.04 -0.12 -0.04 3.26 3.19 1ncuA1 HIS 46 HB3 0.28 0.01 -0.00 -0.04 3.20 3.45 1ncuA1 HIS 46 HD2 -0.03 0.04 -0.06 -0.04 6.97 6.88 1ncuA1 HIS 46 HE1 0.06 0.11 0.04 -0.04 7.75 7.91 1ncuA1 GLN 47 H 0.22 0.24 0.09 -0.55 8.47 8.48 1ncuA1 GLN 47 HA 0.05 0.17 0.91 -0.75 4.36 4.74 1ncuA1 GLN 47 HB2 -0.01 -0.12 -0.11 -0.04 2.15 1.86 1ncuA1 GLN 47 HB3 -0.04 0.05 0.23 -0.04 2.02 2.23 1ncuA1 GLN 47 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 1ncuA1 GLN 47 HG3 -0.02 -0.00 -0.04 -0.04 2.39 2.28 1ncuA1 GLN 47 HE21 0.00 0.05 -0.00 -0.04 6.97 6.98 1ncuA1 GLN 47 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1ncuA1 VAL 48 H 0.02 0.07 0.15 -0.55 8.24 7.93 1ncuA1 VAL 48 HA -0.03 0.19 1.12 -0.75 4.13 4.65 1ncuA1 VAL 48 HB -0.23 -0.22 0.09 -0.04 2.12 1.73 1ncuA1 VAL 48 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 1ncuA1 VAL 48 HG23 -1.20 0.00 0.07 -0.04 0.95 -0.22 1ncuA1 THR 49 H -0.06 0.51 0.42 -0.55 8.28 8.60 1ncuA1 THR 49 HA 0.03 0.14 0.72 -0.75 4.39 4.52 1ncuA1 THR 49 HB 0.00 0.08 -0.16 -0.04 4.32 4.21 1ncuA1 THR 49 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.19 1ncuA1 THR 50 H 0.06 0.25 0.21 -0.55 8.28 8.25 1ncuA1 THR 50 HA 0.14 0.02 0.99 -0.75 4.39 4.79 1ncuA1 THR 50 HB 0.07 0.08 0.04 -0.04 4.32 4.47 1ncuA1 THR 50 HG23 0.17 0.04 -0.23 -0.04 1.22 1.15 1ncuA1 THR 51 H 0.08 0.25 0.05 -0.55 8.28 8.10 1ncuA1 THR 51 HA 0.03 0.20 0.86 -0.75 4.39 4.73 1ncuA1 THR 51 HB 0.07 -0.14 0.20 -0.04 4.32 4.41 1ncuA1 THR 51 HG23 0.05 0.01 0.10 -0.04 1.22 1.34 1ncuA1 LYS 52 H 0.05 0.09 0.15 -0.55 8.42 8.16 1ncuA1 LYS 52 HA -0.17 0.15 0.50 -0.75 4.32 4.05 1ncuA1 LYS 52 HB2 0.28 -0.17 0.24 -0.04 1.87 2.19 1ncuA1 LYS 52 HB3 0.15 0.10 0.11 -0.04 1.79 2.10 1ncuA1 LYS 52 HG2 0.07 0.06 0.06 -0.04 1.46 1.62 1ncuA1 LYS 52 HG3 0.04 -0.06 0.09 -0.04 1.46 1.48 1ncuA1 LYS 52 HD2 0.07 0.02 0.05 -0.04 1.69 1.79 1ncuA1 LYS 52 HD3 0.12 -0.05 0.10 -0.04 1.68 1.81 1ncuA1 LYS 52 HE2 0.13 -0.01 0.04 -0.04 2.99 3.11 1ncuA1 LYS 52 HE3 0.19 0.04 0.04 -0.04 2.99 3.23 1ncuA1 TYR 53 H 0.28 0.04 0.07 -0.55 8.29 8.13 1ncuA1 TYR 53 HA 0.02 0.30 0.89 -0.75 4.56 5.02 1ncuA1 TYR 53 HB2 0.02 -0.08 0.06 -0.04 3.06 3.02 1ncuA1 TYR 53 HB3 0.02 0.06 0.21 -0.04 2.98 3.22 1ncuA1 TYR 53 HD2 0.01 -0.18 0.10 -0.04 7.15 7.04 1ncuA1 TYR 53 HE2 0.01 0.14 0.10 -0.04 6.85 7.06 1ncuA1 LYS 54 H 0.09 0.09 -0.31 -0.55 8.42 7.74 1ncuA1 LYS 54 HA 0.11 0.08 0.91 -0.75 4.32 4.66 1ncuA1 LYS 54 HB2 0.11 0.08 -0.11 -0.04 1.87 1.91 1ncuA1 LYS 54 HB3 0.11 0.04 -0.04 -0.04 1.79 1.85 1ncuA1 LYS 54 HG2 0.14 0.01 -0.20 -0.04 1.46 1.37 1ncuA1 LYS 54 HG3 0.11 -0.16 0.09 -0.04 1.46 1.46 1ncuA1 LYS 54 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.69 1ncuA1 LYS 54 HD3 0.08 0.04 -0.07 -0.04 1.68 1.69 1ncuA1 LYS 54 HE2 0.07 0.04 -0.10 -0.04 2.99 2.97 1ncuA1 LYS 54 HE3 0.07 0.00 -0.07 -0.04 2.99 2.95 1ncuA1 SER 55 H 0.17 0.49 0.26 -0.55 8.46 8.83 1ncuA1 SER 55 HA 0.20 0.08 0.92 -0.75 4.49 4.94 1ncuA1 SER 55 HB2 0.21 -0.01 0.01 -0.04 3.95 4.12 1ncuA1 SER 55 HB3 0.59 -0.05 -0.00 -0.04 3.93 4.42 1ncuA1 THR 56 H 0.24 0.60 0.31 -0.55 8.28 8.89 1ncuA1 THR 56 HA 0.19 0.09 0.80 -0.75 4.39 4.71 1ncuA1 THR 56 HB -0.00 0.03 0.01 -0.04 4.32 4.31 1ncuA1 THR 56 HG23 0.09 -0.00 -0.16 -0.04 1.22 1.10 1ncuA1 PHE 57 H -0.10 0.34 0.08 -0.55 8.34 8.10 1ncuA1 PHE 57 HA -0.57 0.15 1.10 -0.75 4.62 4.53 1ncuA1 PHE 57 HB2 -2.86 -0.02 -0.14 -0.04 3.15 0.09 1ncuA1 PHE 57 HB3 -1.00 0.01 0.03 -0.04 3.06 2.06 1ncuA1 PHE 57 HD2 -0.31 0.08 -0.13 -0.04 7.28 6.88 1ncuA1 PHE 57 HE2 -0.02 -0.10 -0.19 -0.04 7.38 7.02 1ncuA1 PHE 57 HZ -0.14 -0.02 -0.13 -0.04 7.32 6.99 1ncuA1 GLU 58 H -0.18 0.58 0.27 -0.55 8.60 8.72 1ncuA1 GLU 58 HA -0.67 0.38 1.05 -0.75 4.29 4.29 1ncuA1 GLU 58 HB2 -0.29 0.03 -0.13 -0.04 2.09 1.66 1ncuA1 GLU 58 HB3 -0.27 -0.06 -0.16 -0.04 1.99 1.47 1ncuA1 GLU 58 HG2 -0.13 -0.00 -0.03 -0.04 2.34 2.14 1ncuA1 GLU 58 HG3 -0.15 0.27 0.34 -0.04 2.34 2.76 1ncuA1 ILE 59 H -0.49 0.46 0.14 -0.55 8.25 7.81 1ncuA1 ILE 59 HA -0.17 -0.02 0.88 -0.75 4.18 4.11 1ncuA1 ILE 59 HB -0.11 0.02 0.12 -0.04 1.89 1.88 1ncuA1 ILE 59 HG12 -0.68 -0.08 -0.19 -0.04 1.49 0.50 1ncuA1 ILE 59 HG13 -0.51 0.13 -0.04 -0.04 1.21 0.75 1ncuA1 ILE 59 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1ncuA1 ILE 59 HD13 0.15 0.01 -0.07 -0.04 0.88 0.93 1ncuA1 SER 60 H -0.09 0.09 0.23 -0.55 8.46 8.15 1ncuA1 SER 60 HA -0.07 0.25 0.75 -0.75 4.49 4.66 1ncuA1 SER 60 HB2 -0.07 -0.01 -0.07 -0.04 3.95 3.77 1ncuA1 SER 60 HB3 -0.07 0.14 0.13 -0.04 3.93 4.09 1ncuA1 SER 61 H -0.07 -0.10 0.29 -0.55 8.46 8.04 1ncuA1 SER 61 HA -0.04 0.23 0.89 -0.75 4.49 4.81 1ncuA1 SER 61 HB2 -0.04 0.05 -0.07 -0.04 3.95 3.85 1ncuA1 SER 61 HB3 -0.06 0.04 -0.06 -0.04 3.93 3.81 1ncuA1 VAL 62 H -0.08 -0.19 0.11 -0.55 8.24 7.53 1ncuA1 VAL 62 HA -0.18 -0.07 0.29 -0.75 4.13 3.41 1ncuA1 VAL 62 HB -0.04 0.00 -0.03 -0.04 2.12 2.01 1ncuA1 VAL 62 HG13 -0.01 0.04 -0.36 -0.04 0.97 0.60 1ncuA1 VAL 62 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 1ncuA1 GLN 63 H -0.05 -0.05 0.09 -0.55 8.47 7.91 1ncuA1 GLN 63 HA -0.02 0.28 0.72 -0.75 4.36 4.60 1ncuA1 GLN 63 HB2 -0.01 -0.13 0.18 -0.04 2.15 2.15 1ncuA1 GLN 63 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1ncuA1 GLN 63 HG2 -0.02 0.17 -0.03 -0.04 2.40 2.48 1ncuA1 GLN 63 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.30 1ncuA1 GLN 63 HE21 -0.01 0.06 0.00 -0.04 6.97 6.99 1ncuA1 GLN 63 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1ncuA1 ALA 64 H 0.00 0.00 0.11 -0.55 8.40 7.97 1ncuA1 ALA 64 HA -0.02 0.06 0.42 -0.75 4.34 4.04 1ncuA1 ALA 64 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.32 1ncuA1 SER 65 H 0.02 -0.02 0.09 -0.55 8.46 8.01 1ncuA1 SER 65 HA 0.01 0.17 0.58 -0.75 4.49 4.49 1ncuA1 SER 65 HB2 0.01 0.18 -0.24 -0.04 3.95 3.86 1ncuA1 SER 65 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 1ncuA1 ASP 66 H 0.06 0.15 0.02 -0.55 8.40 8.08 1ncuA1 ASP 66 HA 0.22 0.19 0.73 -0.75 4.63 5.02 1ncuA1 ASP 66 HB2 0.13 -0.14 0.04 -0.04 2.71 2.70 1ncuA1 ASP 66 HB3 0.35 0.19 0.07 -0.04 2.70 3.26 1ncuA1 GLU 67 H 0.03 0.01 -0.43 -0.55 8.60 7.65 1ncuA1 GLU 67 HA -0.02 0.05 0.26 -0.75 4.29 3.83 1ncuA1 GLU 67 HB2 -0.08 -0.18 0.19 -0.04 2.09 1.97 1ncuA1 GLU 67 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 1ncuA1 GLU 67 HG2 -0.27 0.37 -0.60 -0.04 2.34 1.80 1ncuA1 GLU 67 HG3 -0.18 0.01 -0.11 -0.04 2.34 2.02 1ncuA1 GLY 68 H -0.10 -0.05 0.18 -0.55 8.43 7.90 1ncuA1 GLY 68 HA2 0.05 0.62 0.34 -0.51 4.01 4.50 1ncuA1 GLY 68 HA3 0.00 -0.04 0.09 -0.51 4.01 3.56 1ncuA1 ASN 69 H -0.20 -0.08 0.12 -0.55 8.53 7.82 1ncuA1 ASN 69 HA -0.09 0.16 0.80 -0.75 4.76 4.88 1ncuA1 ASN 69 HB2 -0.10 -0.00 0.06 -0.04 2.88 2.79 1ncuA1 ASN 69 HB3 -0.17 -0.05 0.15 -0.04 2.79 2.67 1ncuA1 ASN 69 HD21 -0.08 -0.02 -0.03 -0.04 7.03 6.87 1ncuA1 ASN 69 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.57 1ncuA1 TYR 70 H -0.09 0.66 0.46 -0.55 8.29 8.77 1ncuA1 TYR 70 HA -0.08 -0.04 0.62 -0.75 4.56 4.32 1ncuA1 TYR 70 HB2 0.40 -0.04 -0.09 -0.04 3.06 3.30 1ncuA1 TYR 70 HB3 0.34 0.02 -0.12 -0.04 2.98 3.18 1ncuA1 TYR 70 HD2 0.17 -0.10 -0.06 -0.04 7.15 7.12 1ncuA1 TYR 70 HE2 0.13 -0.10 0.01 -0.04 6.85 6.85 1ncuA1 SER 71 H -0.04 0.06 -0.07 -0.55 8.46 7.86 1ncuA1 SER 71 HA -0.98 0.27 0.97 -0.75 4.49 4.00 1ncuA1 SER 71 HB2 -0.19 0.01 0.04 -0.04 3.95 3.77 1ncuA1 SER 71 HB3 -0.28 -0.03 0.09 -0.04 3.93 3.67 1ncuA1 VAL 72 H -0.22 0.22 0.11 -0.55 8.24 7.80 1ncuA1 VAL 72 HA -0.39 0.25 0.86 -0.75 4.13 4.09 1ncuA1 VAL 72 HB -1.00 0.04 -0.25 -0.04 2.12 0.88 1ncuA1 VAL 72 HG13 -0.21 -0.01 0.15 -0.04 0.97 0.86 1ncuA1 VAL 72 HG23 -1.54 -0.01 -0.26 -0.04 0.95 -0.91 1ncuA1 VAL 73 H -0.23 0.51 0.23 -0.55 8.24 8.21 1ncuA1 VAL 73 HA -0.14 0.06 0.79 -0.75 4.13 4.09 1ncuA1 VAL 73 HB -0.09 0.08 -0.04 -0.04 2.12 2.03 1ncuA1 VAL 73 HG13 -0.10 -0.04 -0.09 -0.04 0.97 0.70 1ncuA1 VAL 73 HG23 -0.11 0.03 0.13 -0.04 0.95 0.96 1ncuA1 VAL 74 H -0.15 0.24 0.31 -0.55 8.24 8.09 1ncuA1 VAL 74 HA -0.14 0.23 0.85 -0.75 4.13 4.32 1ncuA1 VAL 74 HB -0.16 -0.07 -0.00 -0.04 2.12 1.85 1ncuA1 VAL 74 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 1ncuA1 VAL 74 HG23 -0.10 0.01 -0.12 -0.04 0.95 0.70 1ncuA1 GLU 75 H -0.07 0.41 0.25 -0.55 8.60 8.65 1ncuA1 GLU 75 HA -0.04 -0.01 0.76 -0.75 4.29 4.25 1ncuA1 GLU 75 HB2 -0.05 -0.02 -0.15 -0.04 2.09 1.83 1ncuA1 GLU 75 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 1ncuA1 GLU 75 HG2 -0.03 -0.03 0.14 -0.04 2.34 2.38 1ncuA1 GLU 75 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1ncuA1 ASN 76 H -0.02 0.07 0.01 -0.55 8.53 8.05 1ncuA1 ASN 76 HA -0.02 0.35 0.82 -0.75 4.76 5.16 1ncuA1 ASN 76 HB2 0.01 0.11 -0.13 -0.04 2.88 2.82 1ncuA1 ASN 76 HB3 -0.00 -0.00 -0.22 -0.04 2.79 2.53 1ncuA1 ASN 76 HD21 0.02 0.23 -0.13 -0.04 7.03 7.11 1ncuA1 ASN 76 HD22 0.01 0.16 -0.08 -0.04 7.74 7.79 1ncuA1 SER 77 H -0.00 0.30 -0.01 -0.55 8.46 8.20 1ncuA1 SER 77 HA -0.01 0.06 0.36 -0.75 4.49 4.15 1ncuA1 SER 77 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 1ncuA1 SER 77 HB3 0.00 0.14 0.27 -0.04 3.93 4.31 1ncuA1 GLU 78 H -0.00 -0.22 -0.62 -0.55 8.60 7.21 1ncuA1 GLU 78 HA -0.01 0.15 0.46 -0.75 4.29 4.14 1ncuA1 GLU 78 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.16 1ncuA1 GLU 78 HB3 -0.00 0.20 -0.20 -0.04 1.99 1.94 1ncuA1 GLU 78 HG2 0.00 -0.17 -0.12 -0.04 2.34 2.00 1ncuA1 GLU 78 HG3 0.00 -0.03 -0.11 -0.04 2.34 2.16 1ncuA1 GLY 79 H -0.01 0.00 -0.01 -0.55 8.43 7.87 1ncuA1 GLY 79 HA2 -0.01 0.31 0.97 -0.51 4.01 4.78 1ncuA1 GLY 79 HA3 -0.01 -0.26 0.47 -0.51 4.01 3.70 1ncuA1 LYS 80 H -0.02 0.22 0.16 -0.55 8.42 8.22 1ncuA1 LYS 80 HA -0.04 0.07 0.49 -0.75 4.32 4.09 1ncuA1 LYS 80 HB2 -0.02 0.04 -0.65 -0.04 1.87 1.20 1ncuA1 LYS 80 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.84 1ncuA1 LYS 80 HG2 -0.03 0.05 0.13 -0.04 1.46 1.57 1ncuA1 LYS 80 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1ncuA1 LYS 80 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.45 1ncuA1 LYS 80 HD3 -0.05 0.05 -0.19 -0.04 1.68 1.45 1ncuA1 LYS 80 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.88 1ncuA1 LYS 80 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1ncuA1 GLN 81 H -0.04 0.47 0.25 -0.55 8.47 8.60 1ncuA1 GLN 81 HA -0.04 0.17 0.95 -0.75 4.36 4.69 1ncuA1 GLN 81 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 1ncuA1 GLN 81 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.92 1ncuA1 GLN 81 HG2 -0.03 0.14 0.17 -0.04 2.40 2.64 1ncuA1 GLN 81 HG3 -0.03 0.01 0.24 -0.04 2.39 2.58 1ncuA1 GLN 81 HE21 -0.01 0.15 0.17 -0.04 6.97 7.24 1ncuA1 GLN 81 HE22 -0.00 0.08 0.20 -0.04 7.69 7.92 1ncuA1 GLU 82 H -0.05 0.19 0.24 -0.55 8.60 8.43 1ncuA1 GLU 82 HA -0.13 0.09 0.99 -0.75 4.29 4.50 1ncuA1 GLU 82 HB2 -0.12 -0.10 -0.16 -0.04 2.09 1.67 1ncuA1 GLU 82 HB3 -0.09 0.06 -0.30 -0.04 1.99 1.61 1ncuA1 GLU 82 HG2 -0.06 0.05 -0.10 -0.04 2.34 2.19 1ncuA1 GLU 82 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 1ncuA1 ALA 83 H -0.13 0.27 0.16 -0.55 8.40 8.15 1ncuA1 ALA 83 HA -0.00 0.14 0.83 -0.75 4.34 4.55 1ncuA1 ALA 83 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1ncuA1 GLU 84 H -0.02 0.16 0.12 -0.55 8.60 8.31 1ncuA1 GLU 84 HA -0.29 0.03 0.84 -0.75 4.29 4.12 1ncuA1 GLU 84 HB2 -0.06 -0.03 0.16 -0.04 2.09 2.12 1ncuA1 GLU 84 HB3 -0.07 0.05 -0.01 -0.04 1.99 1.92 1ncuA1 GLU 84 HG2 -0.14 -0.10 -0.05 -0.04 2.34 2.01 1ncuA1 GLU 84 HG3 -0.09 0.02 -0.01 -0.04 2.34 2.22 1ncuA1 PHE 85 H -0.72 0.52 0.44 -0.55 8.34 8.03 1ncuA1 PHE 85 HA 0.00 0.09 0.63 -0.75 4.62 4.59 1ncuA1 PHE 85 HB2 -0.06 -0.07 -0.21 -0.04 3.15 2.77 1ncuA1 PHE 85 HB3 -0.00 0.16 -0.36 -0.04 3.06 2.82 1ncuA1 PHE 85 HD2 0.05 -0.02 -0.41 -0.04 7.28 6.85 1ncuA1 PHE 85 HE2 0.37 -0.09 -0.23 -0.04 7.38 7.39 1ncuA1 PHE 85 HZ 0.65 -0.07 -0.28 -0.04 7.32 7.57 1ncuA1 THR 86 H 0.26 0.13 0.17 -0.55 8.28 8.29 1ncuA1 THR 86 HA 0.18 -0.06 1.15 -0.75 4.39 4.91 1ncuA1 THR 86 HB 0.03 0.01 -0.29 -0.04 4.32 4.03 1ncuA1 THR 86 HG23 -0.00 0.01 -0.28 -0.04 1.22 0.90 1ncuA1 LEU 87 H 0.39 0.17 0.10 -0.55 8.37 8.48 1ncuA1 LEU 87 HA 0.18 0.17 0.91 -0.75 4.35 4.85 1ncuA1 LEU 87 HB2 0.57 -0.05 0.10 -0.04 1.64 2.23 1ncuA1 LEU 87 HB3 0.29 0.00 0.02 -0.04 1.64 1.91 1ncuA1 LEU 87 HG 0.36 0.01 -0.11 -0.04 1.64 1.86 1ncuA1 LEU 87 HD13 -0.27 -0.00 -0.37 -0.04 0.93 0.25 1ncuA1 LEU 87 HD23 -0.12 0.01 -0.16 -0.04 0.89 0.58 1ncuA1 THR 88 H 0.11 0.50 0.29 -0.55 8.28 8.64 1ncuA1 THR 88 HA 0.07 0.37 0.75 -0.75 4.39 4.82 1ncuA1 THR 88 HB 0.05 -0.03 0.00 -0.04 4.32 4.30 1ncuA1 THR 88 HG23 0.01 0.01 -0.13 -0.04 1.22 1.08 1ncuA1 ILE 89 H 0.02 0.20 0.10 -0.55 8.25 8.03 1ncuA1 ILE 89 HA 0.01 0.30 0.60 -0.75 4.18 4.33 1ncuA1 ILE 89 HB -0.04 0.04 -0.17 -0.04 1.89 1.68 1ncuA1 ILE 89 HG12 0.04 -0.26 -0.18 -0.04 1.49 1.05 1ncuA1 ILE 89 HG13 0.07 0.48 -0.15 -0.04 1.21 1.57 1ncuA1 ILE 89 HG23 0.06 -0.00 -0.47 -0.04 0.93 0.48 1ncuA1 ILE 89 HD13 -0.02 -0.07 -0.09 -0.04 0.88 0.66 1ncuA1 GLN 90 H -0.20 0.20 0.23 -0.55 8.47 8.16 1ncuA1 GLN 90 HA -0.17 0.15 0.86 -0.75 4.36 4.45 1ncuA1 GLN 90 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.08 1ncuA1 GLN 90 HB3 -0.09 0.00 0.16 -0.04 2.02 2.06 1ncuA1 GLN 90 HG2 -0.03 -0.05 -0.81 -0.04 2.40 1.48 1ncuA1 GLN 90 HG3 0.05 -0.01 -0.18 -0.04 2.39 2.21 1ncuA1 GLN 90 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1ncuA1 GLN 90 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 1ncuA1 LYS 91 H -0.27 0.07 -0.18 -0.55 8.42 7.49 1ncuA1 LYS 91 HA -0.45 0.19 0.63 -0.75 4.32 3.94 1ncuA1 LYS 91 HB2 -0.80 -0.01 -0.21 -0.04 1.87 0.81 1ncuA1 LYS 91 HB3 -0.20 0.04 0.07 -0.04 1.79 1.67 1ncuA1 LYS 91 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.47 1ncuA1 LYS 91 HG3 0.14 -0.00 0.05 -0.04 1.46 1.61 1ncuA1 LYS 91 HD2 0.22 -0.07 -0.06 -0.04 1.69 1.74 1ncuA1 LYS 91 HD3 0.03 0.02 -0.04 -0.04 1.68 1.66 1ncuA1 LYS 91 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 1ncuA1 LYS 91 HE3 0.08 -0.03 0.00 -0.04 2.99 3.00