============================================================================= 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 -22.537 1.664 -1.101 -99.200 -91.000 PHE 26 1.000 -5.628 4.677 0.158 -99.200 -91.000 TRP 40 1.040 1.520 -0.747 -1.768 -99.200 -91.000 TRP6 40 1.020 0.799 1.011 -0.323 -99.200 -91.000 HIS 53 0.900 -6.424 -5.098 -5.795 -99.200 -91.000 TYR 60 0.840 15.281 6.892 -1.607 -99.200 -91.000 PHE 64 1.000 -3.604 0.019 -2.904 -99.200 -91.000 TYR 77 0.840 -7.136 -4.475 0.393 -99.200 -91.000 PHE 92 1.000 -3.302 0.351 3.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncuA4 SER -6 H 0.03 0.00 -0.02 -0.55 8.46 7.92 1ncuA4 SER -6 HA 0.03 -0.13 0.25 -0.75 4.49 3.89 1ncuA4 SER -6 HB2 0.09 -0.03 0.10 -0.04 3.95 4.07 1ncuA4 SER -6 HB3 0.08 -0.04 0.12 -0.04 3.93 4.06 1ncuA4 LYS -5 H 0.02 0.06 0.10 -0.55 8.42 8.04 1ncuA4 LYS -5 HA 0.02 0.07 0.34 -0.75 4.32 3.99 1ncuA4 LYS -5 HB2 0.01 0.00 0.12 -0.04 1.87 1.97 1ncuA4 LYS -5 HB3 0.01 -0.08 0.08 -0.04 1.79 1.75 1ncuA4 LYS -5 HG2 0.01 -0.01 0.09 -0.04 1.46 1.51 1ncuA4 LYS -5 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1ncuA4 LYS -5 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 1ncuA4 LYS -5 HD3 0.01 0.03 0.04 -0.04 1.68 1.73 1ncuA4 LYS -5 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1ncuA4 LYS -5 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1ncuA4 THR -4 H 0.01 0.13 0.09 -0.55 8.28 7.96 1ncuA4 THR -4 HA 0.03 0.13 0.08 -0.75 4.39 3.87 1ncuA4 THR -4 HB 0.01 -0.02 0.02 -0.04 4.32 4.30 1ncuA4 THR -4 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1ncuA4 THR -3 H 0.01 -0.06 -0.54 -0.55 8.28 7.15 1ncuA4 THR -3 HA 0.01 0.03 0.31 -0.75 4.39 3.98 1ncuA4 THR -3 HB 0.00 0.04 -0.03 -0.04 4.32 4.29 1ncuA4 THR -3 HG23 0.00 -0.00 0.01 -0.04 1.22 1.20 1ncuA4 LEU -2 H 0.01 -0.02 -0.20 -0.55 8.37 7.62 1ncuA4 LEU -2 HA 0.01 0.07 0.25 -0.75 4.35 3.92 1ncuA4 LEU -2 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 1ncuA4 LEU -2 HB3 0.03 -0.23 -0.01 -0.04 1.64 1.39 1ncuA4 LEU -2 HG -0.00 0.04 -0.06 -0.04 1.64 1.58 1ncuA4 LEU -2 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1ncuA4 LEU -2 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1ncuA4 ALA -1 H 0.02 0.05 -0.06 -0.55 8.40 7.86 1ncuA4 ALA -1 HA 0.02 0.23 0.52 -0.75 4.34 4.35 1ncuA4 ALA -1 HB3 0.01 0.06 -0.27 -0.04 1.41 1.17 1ncuA4 ALA 0 H 0.01 0.22 0.07 -0.55 8.40 8.16 1ncuA4 ALA 0 HA 0.02 0.33 0.73 -0.75 4.34 4.67 1ncuA4 ALA 0 HB3 -0.01 -0.07 -0.14 -0.04 1.41 1.15 1ncuA4 ARG 1 H 0.02 0.54 0.18 -0.55 8.46 8.65 1ncuA4 ARG 1 HA -0.00 0.12 0.73 -0.75 4.34 4.44 1ncuA4 ARG 1 HB2 0.00 0.07 -0.02 -0.04 1.90 1.91 1ncuA4 ARG 1 HB3 0.00 0.02 -0.28 -0.04 1.80 1.50 1ncuA4 ARG 1 HG2 0.01 -0.04 -0.22 -0.04 1.67 1.38 1ncuA4 ARG 1 HG3 0.02 -0.11 0.17 -0.04 1.67 1.70 1ncuA4 ARG 1 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.96 1ncuA4 ARG 1 HD3 0.00 0.10 -0.19 -0.04 3.22 3.10 1ncuA4 ILE 2 H -0.01 0.17 0.13 -0.55 8.25 7.99 1ncuA4 ILE 2 HA 0.00 0.06 0.59 -0.75 4.18 4.08 1ncuA4 ILE 2 HB -0.00 0.04 0.18 -0.04 1.89 2.06 1ncuA4 ILE 2 HG12 -0.03 -0.11 -0.13 -0.04 1.49 1.18 1ncuA4 ILE 2 HG13 -0.03 0.31 -0.01 -0.04 1.21 1.44 1ncuA4 ILE 2 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 1ncuA4 ILE 2 HD13 -0.06 0.00 -0.25 -0.04 0.88 0.53 1ncuA4 LEU 3 H 0.03 0.39 0.25 -0.55 8.37 8.49 1ncuA4 LEU 3 HA 0.02 0.16 0.86 -0.75 4.35 4.63 1ncuA4 LEU 3 HB2 0.02 -0.07 0.04 -0.04 1.64 1.59 1ncuA4 LEU 3 HB3 0.03 0.22 0.29 -0.04 1.64 2.14 1ncuA4 LEU 3 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 1ncuA4 LEU 3 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1ncuA4 LEU 3 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1ncuA4 THR 4 H 0.04 0.16 0.16 -0.55 8.28 8.09 1ncuA4 THR 4 HA 0.04 0.23 0.90 -0.75 4.39 4.80 1ncuA4 THR 4 HB 0.06 -0.16 0.29 -0.04 4.32 4.46 1ncuA4 THR 4 HG23 0.05 0.04 0.12 -0.04 1.22 1.39 1ncuA4 LYS 5 H 0.04 0.13 -0.16 -0.55 8.42 7.88 1ncuA4 LYS 5 HA 0.07 -0.09 0.28 -0.75 4.32 3.83 1ncuA4 LYS 5 HB2 0.09 0.05 0.08 -0.04 1.87 2.05 1ncuA4 LYS 5 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1ncuA4 LYS 5 HG2 0.06 -0.01 -0.25 -0.04 1.46 1.22 1ncuA4 LYS 5 HG3 0.07 0.06 -0.08 -0.04 1.46 1.47 1ncuA4 LYS 5 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 1ncuA4 LYS 5 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1ncuA4 LYS 5 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1ncuA4 LYS 5 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 1ncuA4 PRO 6 HA 0.12 0.14 0.56 -0.51 4.44 4.76 1ncuA4 PRO 6 HB2 -0.24 0.18 -0.10 -0.04 2.28 2.09 1ncuA4 PRO 6 HB3 0.33 -0.13 -0.13 -0.04 2.02 2.05 1ncuA4 PRO 6 HG2 0.25 0.06 -0.15 -0.04 2.03 2.15 1ncuA4 PRO 6 HG3 0.44 -0.04 -0.12 -0.04 2.03 2.27 1ncuA4 PRO 6 HD2 0.20 0.08 0.06 -0.04 3.68 3.98 1ncuA4 PRO 6 HD3 0.11 0.03 0.10 -0.04 3.65 3.85 1ncuA4 ARG 7 H 0.04 0.06 0.18 -0.55 8.46 8.20 1ncuA4 ARG 7 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1ncuA4 ARG 7 HB2 0.07 0.03 0.15 -0.04 1.90 2.11 1ncuA4 ARG 7 HB3 0.04 -0.03 0.18 -0.04 1.80 1.95 1ncuA4 ARG 7 HG2 0.05 0.03 -0.05 -0.04 1.67 1.66 1ncuA4 ARG 7 HG3 0.06 0.03 0.05 -0.04 1.67 1.76 1ncuA4 ARG 7 HD2 0.05 0.00 0.05 -0.04 3.22 3.28 1ncuA4 ARG 7 HD3 0.05 -0.01 0.06 -0.04 3.22 3.27 1ncuA4 SER 8 H 0.02 0.07 0.17 -0.55 8.46 8.17 1ncuA4 SER 8 HA -0.14 0.11 0.64 -0.75 4.49 4.35 1ncuA4 SER 8 HB2 0.05 0.03 0.13 -0.04 3.95 4.13 1ncuA4 SER 8 HB3 0.10 0.16 0.37 -0.04 3.93 4.51 1ncuA4 MET 9 H 0.07 0.65 0.39 -0.55 8.47 9.03 1ncuA4 MET 9 HA 0.10 0.06 0.48 -0.75 4.52 4.41 1ncuA4 MET 9 HB2 0.34 0.16 -0.65 -0.04 2.15 1.96 1ncuA4 MET 9 HB3 0.30 -0.06 -0.09 -0.04 2.03 2.14 1ncuA4 MET 9 HG2 0.16 -0.15 0.08 -0.04 2.63 2.68 1ncuA4 MET 9 HG3 0.11 -0.10 0.18 -0.04 2.56 2.71 1ncuA4 MET 9 HE3 0.22 -0.01 0.04 -0.04 2.10 2.31 1ncuA4 THR 10 H 0.10 0.23 0.20 -0.55 8.28 8.26 1ncuA4 THR 10 HA 0.11 0.06 0.87 -0.75 4.39 4.68 1ncuA4 THR 10 HB 0.08 0.07 -0.22 -0.04 4.32 4.20 1ncuA4 THR 10 HG23 0.06 -0.00 0.03 -0.04 1.22 1.27 1ncuA4 VAL 11 H 0.11 0.61 0.17 -0.55 8.24 8.57 1ncuA4 VAL 11 HA 0.10 0.18 0.71 -0.75 4.13 4.36 1ncuA4 VAL 11 HB 0.08 -0.22 0.01 -0.04 2.12 1.94 1ncuA4 VAL 11 HG13 0.05 0.10 -0.56 -0.04 0.97 0.52 1ncuA4 VAL 11 HG23 0.08 0.05 -0.03 -0.04 0.95 1.01 1ncuA4 TYR 12 H 0.20 0.14 0.09 -0.55 8.29 8.17 1ncuA4 TYR 12 HA 0.02 0.01 0.47 -0.75 4.56 4.31 1ncuA4 TYR 12 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 1ncuA4 TYR 12 HB3 0.01 0.07 -0.13 -0.04 2.98 2.89 1ncuA4 TYR 12 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 1ncuA4 TYR 12 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1ncuA4 GLU 13 H 0.11 -0.16 -0.19 -0.55 8.60 7.81 1ncuA4 GLU 13 HA 0.02 0.38 0.39 -0.75 4.29 4.33 1ncuA4 GLU 13 HB2 0.02 0.09 0.09 -0.04 2.09 2.26 1ncuA4 GLU 13 HB3 0.04 0.24 -0.26 -0.04 1.99 1.98 1ncuA4 GLU 13 HG2 0.11 -0.06 -0.21 -0.04 2.34 2.13 1ncuA4 GLU 13 HG3 0.05 -0.12 -0.05 -0.04 2.34 2.17 1ncuA4 GLY 14 H 0.02 0.25 0.02 -0.55 8.43 8.17 1ncuA4 GLY 14 HA2 -0.00 0.21 0.57 -0.51 4.01 4.28 1ncuA4 GLY 14 HA3 -0.02 -0.19 0.41 -0.51 4.01 3.70 1ncuA4 GLU 15 H 0.03 0.06 -0.69 -0.55 8.60 7.46 1ncuA4 GLU 15 HA -0.03 0.21 0.72 -0.75 4.29 4.43 1ncuA4 GLU 15 HB2 0.03 -0.13 0.00 -0.04 2.09 1.95 1ncuA4 GLU 15 HB3 -0.00 0.07 0.12 -0.04 1.99 2.14 1ncuA4 GLU 15 HG2 0.01 -0.03 -0.24 -0.04 2.34 2.04 1ncuA4 GLU 15 HG3 0.05 -0.12 -0.05 -0.04 2.34 2.18 1ncuA4 SER 16 H -0.01 -0.02 -0.35 -0.55 8.46 7.54 1ncuA4 SER 16 HA 0.02 -0.08 0.23 -0.75 4.49 3.90 1ncuA4 SER 16 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.89 1ncuA4 SER 16 HB3 -0.14 0.06 -0.01 -0.04 3.93 3.80 1ncuA4 ALA 17 H -0.06 -0.03 0.09 -0.55 8.40 7.86 1ncuA4 ALA 17 HA -0.20 0.19 0.62 -0.75 4.34 4.19 1ncuA4 ALA 17 HB3 -0.11 0.02 0.16 -0.04 1.41 1.45 1ncuA4 ARG 18 H -0.35 0.10 0.17 -0.55 8.46 7.83 1ncuA4 ARG 18 HA -0.82 0.16 0.87 -0.75 4.34 3.79 1ncuA4 ARG 18 HB2 -0.26 0.03 -0.03 -0.04 1.90 1.60 1ncuA4 ARG 18 HB3 -0.28 0.03 -0.04 -0.04 1.80 1.46 1ncuA4 ARG 18 HG2 -0.18 -0.04 0.09 -0.04 1.67 1.50 1ncuA4 ARG 18 HG3 -0.17 0.00 -0.05 -0.04 1.67 1.41 1ncuA4 ARG 18 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.03 1ncuA4 ARG 18 HD3 -0.11 0.03 -0.10 -0.04 3.22 3.00 1ncuA4 PHE 19 H -0.45 0.25 0.08 -0.55 8.34 7.66 1ncuA4 PHE 19 HA -0.08 0.16 0.90 -0.75 4.62 4.85 1ncuA4 PHE 19 HB2 -0.28 -0.10 0.15 -0.04 3.15 2.87 1ncuA4 PHE 19 HB3 -0.12 -0.08 0.05 -0.04 3.06 2.87 1ncuA4 PHE 19 HD2 -0.38 -0.04 -0.09 -0.04 7.28 6.74 1ncuA4 PHE 19 HE2 -0.24 -0.04 -0.23 -0.04 7.38 6.83 1ncuA4 PHE 19 HZ -0.10 -0.14 -0.21 -0.04 7.32 6.82 1ncuA4 SER 20 H 0.21 0.19 0.13 -0.55 8.46 8.44 1ncuA4 SER 20 HA 0.22 0.20 0.89 -0.75 4.49 5.05 1ncuA4 SER 20 HB2 0.10 0.05 -0.05 -0.04 3.95 4.01 1ncuA4 SER 20 HB3 0.07 0.02 -0.31 -0.04 3.93 3.66 1ncuA4 CYS 21 H 0.34 0.38 0.04 -0.55 8.50 8.71 1ncuA4 CYS 21 HA 0.13 0.63 0.82 -0.75 4.58 5.41 1ncuA4 CYS 21 HB2 0.04 -0.03 -0.12 -0.04 2.97 2.81 1ncuA4 CYS 21 HB3 0.18 0.00 -0.11 -0.04 2.97 3.00 1ncuA4 ASP 22 H 0.08 0.29 0.03 -0.55 8.40 8.25 1ncuA4 ASP 22 HA 0.09 0.15 0.94 -0.75 4.63 5.05 1ncuA4 ASP 22 HB2 0.05 -0.16 0.25 -0.04 2.71 2.81 1ncuA4 ASP 22 HB3 0.07 0.09 0.06 -0.04 2.70 2.88 1ncuA4 THR 23 H 0.08 0.26 0.15 -0.55 8.28 8.23 1ncuA4 THR 23 HA 0.04 0.15 1.05 -0.75 4.39 4.87 1ncuA4 THR 23 HB 0.01 0.03 -0.07 -0.04 4.32 4.25 1ncuA4 THR 23 HG23 -0.01 -0.06 -0.32 -0.04 1.22 0.78 1ncuA4 ASP 24 H 0.04 0.32 0.28 -0.55 8.40 8.49 1ncuA4 ASP 24 HA 0.12 0.20 0.77 -0.75 4.63 4.97 1ncuA4 ASP 24 HB2 0.01 0.03 0.01 -0.04 2.71 2.71 1ncuA4 ASP 24 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 1ncuA4 GLY 25 H 0.06 0.21 0.11 -0.55 8.43 8.27 1ncuA4 GLY 25 HA2 0.05 -0.35 0.10 -0.51 4.01 3.30 1ncuA4 GLY 25 HA3 0.09 0.46 0.36 -0.51 4.01 4.41 1ncuA4 GLU 26 H 0.05 0.14 -0.27 -0.55 8.60 7.98 1ncuA4 GLU 26 HA 0.14 0.39 0.66 -0.75 4.29 4.73 1ncuA4 GLU 26 HB2 0.03 -0.32 -0.24 -0.04 2.09 1.52 1ncuA4 GLU 26 HB3 0.04 0.02 -0.20 -0.04 1.99 1.81 1ncuA4 GLU 26 HG2 0.02 -0.23 -0.13 -0.04 2.34 1.96 1ncuA4 GLU 26 HG3 0.06 0.24 -0.01 -0.04 2.34 2.59 1ncuA4 PRO 27 HA 0.08 0.21 0.34 -0.51 4.44 4.56 1ncuA4 PRO 27 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 1ncuA4 PRO 27 HB3 0.03 0.35 0.14 -0.04 2.02 2.50 1ncuA4 PRO 27 HG2 0.01 -0.02 0.15 -0.04 2.03 2.13 1ncuA4 PRO 27 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1ncuA4 PRO 27 HD2 0.02 0.04 0.30 -0.04 3.68 3.99 1ncuA4 PRO 27 HD3 0.02 0.05 0.21 -0.04 3.65 3.88 1ncuA4 VAL 28 H 0.01 0.19 -0.03 -0.55 8.24 7.86 1ncuA4 VAL 28 HA -0.15 0.23 0.74 -0.75 4.13 4.20 1ncuA4 VAL 28 HB -0.08 -0.08 0.05 -0.04 2.12 1.97 1ncuA4 VAL 28 HG13 -0.26 0.03 -0.04 -0.04 0.97 0.66 1ncuA4 VAL 28 HG23 -0.18 -0.00 -0.16 -0.04 0.95 0.57 1ncuA4 PRO 29 HA 0.00 0.03 0.27 -0.51 4.44 4.23 1ncuA4 PRO 29 HB2 0.01 -0.05 -0.16 -0.04 2.28 2.04 1ncuA4 PRO 29 HB3 0.06 0.07 -0.18 -0.04 2.02 1.92 1ncuA4 PRO 29 HG2 -0.02 0.22 0.12 -0.04 2.03 2.30 1ncuA4 PRO 29 HG3 0.22 0.21 -0.14 -0.04 2.03 2.28 1ncuA4 PRO 29 HD2 -0.52 0.06 -0.00 -0.04 3.68 3.17 1ncuA4 PRO 29 HD3 0.29 0.19 -0.12 -0.04 3.65 3.97 1ncuA4 THR 30 H -0.03 0.23 0.10 -0.55 8.28 8.04 1ncuA4 THR 30 HA -0.03 0.11 0.89 -0.75 4.39 4.61 1ncuA4 THR 30 HB -0.03 -0.01 0.16 -0.04 4.32 4.39 1ncuA4 THR 30 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.17 1ncuA4 VAL 31 H -0.01 0.17 0.14 -0.55 8.24 7.99 1ncuA4 VAL 31 HA -0.17 0.17 0.87 -0.75 4.13 4.25 1ncuA4 VAL 31 HB 0.00 0.02 -0.15 -0.04 2.12 1.94 1ncuA4 VAL 31 HG13 0.26 -0.01 -0.05 -0.04 0.97 1.13 1ncuA4 VAL 31 HG23 -0.36 -0.02 -0.14 -0.04 0.95 0.39 1ncuA4 THR 32 H -0.35 0.20 -0.15 -0.55 8.28 7.42 1ncuA4 THR 32 HA 0.00 0.11 0.72 -0.75 4.39 4.48 1ncuA4 THR 32 HB -0.11 0.01 0.16 -0.04 4.32 4.34 1ncuA4 THR 32 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1ncuA4 TRP 33 H 0.29 0.17 0.05 -0.55 7.97 7.93 1ncuA4 TRP 33 HA -0.08 0.24 0.91 -0.75 4.62 4.94 1ncuA4 TRP 33 HB2 -0.41 -0.14 0.14 -0.04 3.23 2.78 1ncuA4 TRP 33 HB3 -0.47 0.09 0.04 -0.04 3.23 2.86 1ncuA4 TRP 33 HD1 -0.12 0.01 -0.06 -0.04 7.22 7.01 1ncuA4 TRP 33 HE1 0.01 0.07 -0.14 -0.04 10.20 10.10 1ncuA4 TRP 33 HE3 0.32 0.09 -0.20 -0.04 7.59 7.75 1ncuA4 TRP 33 HZ2 0.10 -0.05 -0.35 -0.04 7.44 7.10 1ncuA4 TRP 33 HZ3 -0.04 0.07 -0.20 -0.04 7.13 6.91 1ncuA4 TRP 33 HH2 0.11 -0.02 -0.25 -0.04 7.19 6.99 1ncuA4 LEU 34 H -0.02 0.46 0.17 -0.55 8.37 8.43 1ncuA4 LEU 34 HA 0.00 -0.12 0.63 -0.75 4.35 4.10 1ncuA4 LEU 34 HB2 -0.01 -0.05 0.01 -0.04 1.64 1.55 1ncuA4 LEU 34 HB3 -0.02 0.09 -0.38 -0.04 1.64 1.29 1ncuA4 LEU 34 HG -0.05 -0.00 -0.09 -0.04 1.64 1.46 1ncuA4 LEU 34 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 1ncuA4 LEU 34 HD23 -0.07 -0.04 -0.20 -0.04 0.89 0.54 1ncuA4 ARG 35 H 0.06 -0.08 0.11 -0.55 8.46 8.00 1ncuA4 ARG 35 HA -0.02 0.19 0.55 -0.75 4.34 4.31 1ncuA4 ARG 35 HB2 0.03 -0.10 -0.20 -0.04 1.90 1.59 1ncuA4 ARG 35 HB3 0.23 -0.02 0.03 -0.04 1.80 2.00 1ncuA4 ARG 35 HG2 -0.13 0.14 -0.76 -0.04 1.67 0.87 1ncuA4 ARG 35 HG3 -0.07 0.01 -0.29 -0.04 1.67 1.29 1ncuA4 ARG 35 HD2 -0.07 0.03 0.07 -0.04 3.22 3.21 1ncuA4 ARG 35 HD3 -0.13 0.02 -0.21 -0.04 3.22 2.85 1ncuA4 LYS 36 H 0.12 -0.20 0.18 -0.55 8.42 7.97 1ncuA4 LYS 36 HA 0.02 0.12 0.43 -0.75 4.32 4.14 1ncuA4 LYS 36 HB2 -0.03 0.16 -0.54 -0.04 1.87 1.41 1ncuA4 LYS 36 HB3 -0.02 0.03 -0.14 -0.04 1.79 1.61 1ncuA4 LYS 36 HG2 0.00 -0.01 0.05 -0.04 1.46 1.45 1ncuA4 LYS 36 HG3 -0.01 0.03 0.18 -0.04 1.46 1.62 1ncuA4 LYS 36 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 1ncuA4 LYS 36 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 1ncuA4 LYS 36 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1ncuA4 LYS 36 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 1ncuA4 GLY 37 H 0.25 -0.05 0.08 -0.55 8.43 8.17 1ncuA4 GLY 37 HA2 0.15 0.22 0.52 -0.51 4.01 4.38 1ncuA4 GLY 37 HA3 0.29 0.06 0.32 -0.51 4.01 4.17 1ncuA4 GLN 38 H 0.06 0.22 -0.80 -0.55 8.47 7.40 1ncuA4 GLN 38 HA 0.03 -0.04 0.29 -0.75 4.36 3.88 1ncuA4 GLN 38 HB2 0.06 -0.03 -0.30 -0.04 2.15 1.85 1ncuA4 GLN 38 HB3 0.06 0.16 0.14 -0.04 2.02 2.35 1ncuA4 GLN 38 HG2 0.03 -0.06 0.01 -0.04 2.40 2.33 1ncuA4 GLN 38 HG3 0.04 0.00 -0.02 -0.04 2.39 2.37 1ncuA4 GLN 38 HE21 0.02 -0.07 -0.10 -0.04 6.97 6.77 1ncuA4 GLN 38 HE22 0.02 0.05 -0.06 -0.04 7.69 7.67 1ncuA4 VAL 39 H 0.00 0.00 -0.01 -0.55 8.24 7.68 1ncuA4 VAL 39 HA -0.03 -0.00 0.45 -0.75 4.13 3.79 1ncuA4 VAL 39 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 1ncuA4 VAL 39 HG13 -0.00 -0.00 -0.00 -0.04 0.97 0.93 1ncuA4 VAL 39 HG23 0.01 0.06 -0.23 -0.04 0.95 0.74 1ncuA4 LEU 40 H -0.13 0.23 0.10 -0.55 8.37 8.02 1ncuA4 LEU 40 HA -0.79 0.06 0.26 -0.75 4.35 3.12 1ncuA4 LEU 40 HB2 -0.22 0.15 0.02 -0.04 1.64 1.55 1ncuA4 LEU 40 HB3 -0.95 -0.04 -0.09 -0.04 1.64 0.52 1ncuA4 LEU 40 HG -0.88 0.06 -0.04 -0.04 1.64 0.73 1ncuA4 LEU 40 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.62 1ncuA4 LEU 40 HD23 -0.45 0.02 -0.12 -0.04 0.89 0.30 1ncuA4 SER 41 H -0.08 0.04 -0.55 -0.55 8.46 7.32 1ncuA4 SER 41 HA -0.04 -0.09 0.29 -0.75 4.49 3.89 1ncuA4 SER 41 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 1ncuA4 SER 41 HB3 0.05 -0.08 0.08 -0.04 3.93 3.93 1ncuA4 THR 42 H 0.04 -0.06 0.23 -0.55 8.28 7.94 1ncuA4 THR 42 HA 0.13 0.12 0.24 -0.75 4.39 4.13 1ncuA4 THR 42 HB 0.04 0.06 0.17 -0.04 4.32 4.54 1ncuA4 THR 42 HG23 0.03 -0.03 0.09 -0.04 1.22 1.27 1ncuA4 SER 43 H 0.20 0.18 -0.52 -0.55 8.46 7.78 1ncuA4 SER 43 HA 0.08 0.07 0.42 -0.75 4.49 4.30 1ncuA4 SER 43 HB2 0.18 0.10 0.13 -0.04 3.95 4.32 1ncuA4 SER 43 HB3 0.26 -0.19 0.10 -0.04 3.93 4.05 1ncuA4 ALA 44 H 0.15 -0.15 -0.02 -0.55 8.40 7.83 1ncuA4 ALA 44 HA 0.02 0.18 0.44 -0.75 4.34 4.22 1ncuA4 ALA 44 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1ncuA4 ARG 45 H -0.03 -0.04 0.07 -0.55 8.46 7.90 1ncuA4 ARG 45 HA -0.09 0.13 0.38 -0.75 4.34 4.01 1ncuA4 ARG 45 HB2 -0.19 -0.05 -0.05 -0.04 1.90 1.57 1ncuA4 ARG 45 HB3 -0.13 0.31 0.08 -0.04 1.80 2.01 1ncuA4 ARG 45 HG2 -0.73 -0.31 -0.11 -0.04 1.67 0.48 1ncuA4 ARG 45 HG3 -0.90 -0.01 -0.14 -0.04 1.67 0.58 1ncuA4 ARG 45 HD2 -0.14 -0.07 -0.10 -0.04 3.22 2.87 1ncuA4 ARG 45 HD3 -0.11 0.14 -0.16 -0.04 3.22 3.06 1ncuA4 HIS 46 H -0.28 -0.16 0.18 -0.55 8.41 7.61 1ncuA4 HIS 46 HA 0.05 0.05 0.58 -0.75 4.63 4.55 1ncuA4 HIS 46 HB2 0.06 0.10 0.22 -0.04 3.26 3.61 1ncuA4 HIS 46 HB3 0.31 -0.05 0.17 -0.04 3.20 3.59 1ncuA4 HIS 46 HD2 0.09 0.02 -0.01 -0.04 6.97 7.02 1ncuA4 HIS 46 HE1 0.06 0.15 0.02 -0.04 7.75 7.95 1ncuA4 GLN 47 H 0.22 0.25 0.20 -0.55 8.47 8.59 1ncuA4 GLN 47 HA 0.04 0.13 0.86 -0.75 4.36 4.63 1ncuA4 GLN 47 HB2 -0.03 0.09 -0.12 -0.04 2.15 2.06 1ncuA4 GLN 47 HB3 -0.09 0.18 0.20 -0.04 2.02 2.27 1ncuA4 GLN 47 HG2 -0.06 -0.02 -0.02 -0.04 2.40 2.25 1ncuA4 GLN 47 HG3 -0.06 -0.06 -0.07 -0.04 2.39 2.15 1ncuA4 GLN 47 HE21 -0.02 -0.01 -0.20 -0.04 6.97 6.70 1ncuA4 GLN 47 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1ncuA4 VAL 48 H 0.04 0.08 0.17 -0.55 8.24 7.97 1ncuA4 VAL 48 HA -0.02 0.19 1.12 -0.75 4.13 4.67 1ncuA4 VAL 48 HB -0.16 -0.13 0.01 -0.04 2.12 1.80 1ncuA4 VAL 48 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1ncuA4 VAL 48 HG23 -1.06 0.00 0.02 -0.04 0.95 -0.12 1ncuA4 THR 49 H -0.04 0.51 0.41 -0.55 8.28 8.61 1ncuA4 THR 49 HA 0.03 0.12 0.69 -0.75 4.39 4.48 1ncuA4 THR 49 HB -0.01 0.09 -0.16 -0.04 4.32 4.20 1ncuA4 THR 49 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1ncuA4 THR 50 H 0.05 0.24 0.23 -0.55 8.28 8.25 1ncuA4 THR 50 HA 0.13 0.07 0.93 -0.75 4.39 4.77 1ncuA4 THR 50 HB 0.05 -0.03 0.05 -0.04 4.32 4.35 1ncuA4 THR 50 HG23 0.14 0.05 -0.20 -0.04 1.22 1.18 1ncuA4 THR 51 H 0.06 0.13 -0.10 -0.55 8.28 7.81 1ncuA4 THR 51 HA 0.02 0.16 0.72 -0.75 4.39 4.53 1ncuA4 THR 51 HB 0.07 0.09 0.23 -0.04 4.32 4.66 1ncuA4 THR 51 HG23 0.05 -0.02 0.11 -0.04 1.22 1.31 1ncuA4 LYS 52 H -0.04 0.13 -0.05 -0.55 8.42 7.91 1ncuA4 LYS 52 HA -0.24 0.08 0.37 -0.75 4.32 3.78 1ncuA4 LYS 52 HB2 -0.07 0.06 -0.52 -0.04 1.87 1.29 1ncuA4 LYS 52 HB3 -0.45 -0.01 0.28 -0.04 1.79 1.57 1ncuA4 LYS 52 HG2 -0.41 0.06 0.03 -0.04 1.46 1.10 1ncuA4 LYS 52 HG3 -0.18 -0.02 0.04 -0.04 1.46 1.25 1ncuA4 LYS 52 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 1ncuA4 LYS 52 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1ncuA4 LYS 52 HE2 0.12 0.01 0.02 -0.04 2.99 3.10 1ncuA4 LYS 52 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1ncuA4 TYR 53 H 0.02 0.39 0.32 -0.55 8.29 8.47 1ncuA4 TYR 53 HA 0.02 0.24 0.84 -0.75 4.56 4.90 1ncuA4 TYR 53 HB2 0.02 -0.04 0.10 -0.04 3.06 3.10 1ncuA4 TYR 53 HB3 0.02 0.07 0.23 -0.04 2.98 3.25 1ncuA4 TYR 53 HD2 0.01 -0.00 0.10 -0.04 7.15 7.22 1ncuA4 TYR 53 HE2 0.01 0.22 0.13 -0.04 6.85 7.16 1ncuA4 LYS 54 H 0.07 0.09 -0.59 -0.55 8.42 7.44 1ncuA4 LYS 54 HA 0.11 0.09 0.89 -0.75 4.32 4.65 1ncuA4 LYS 54 HB2 0.10 0.04 -0.10 -0.04 1.87 1.86 1ncuA4 LYS 54 HB3 0.10 -0.01 -0.01 -0.04 1.79 1.83 1ncuA4 LYS 54 HG2 0.16 -0.10 -0.43 -0.04 1.46 1.04 1ncuA4 LYS 54 HG3 0.10 0.07 0.07 -0.04 1.46 1.66 1ncuA4 LYS 54 HD2 0.08 0.00 -0.09 -0.04 1.69 1.64 1ncuA4 LYS 54 HD3 0.09 -0.00 -0.03 -0.04 1.68 1.70 1ncuA4 LYS 54 HE2 0.07 -0.00 -0.07 -0.04 2.99 2.95 1ncuA4 LYS 54 HE3 0.06 0.00 -0.07 -0.04 2.99 2.94 1ncuA4 SER 55 H 0.16 0.41 0.20 -0.55 8.46 8.69 1ncuA4 SER 55 HA 0.19 0.04 0.80 -0.75 4.49 4.76 1ncuA4 SER 55 HB2 0.20 -0.03 0.02 -0.04 3.95 4.09 1ncuA4 SER 55 HB3 0.58 -0.06 -0.03 -0.04 3.93 4.38 1ncuA4 THR 56 H 0.24 0.56 0.22 -0.55 8.28 8.75 1ncuA4 THR 56 HA 0.17 0.11 0.79 -0.75 4.39 4.71 1ncuA4 THR 56 HB -0.02 0.02 -0.01 -0.04 4.32 4.27 1ncuA4 THR 56 HG23 0.08 0.01 -0.20 -0.04 1.22 1.07 1ncuA4 PHE 57 H -0.15 0.28 0.05 -0.55 8.34 7.97 1ncuA4 PHE 57 HA -0.61 0.17 1.11 -0.75 4.62 4.53 1ncuA4 PHE 57 HB2 -3.06 -0.05 -0.14 -0.04 3.15 -0.15 1ncuA4 PHE 57 HB3 -1.29 -0.02 0.02 -0.04 3.06 1.73 1ncuA4 PHE 57 HD2 -0.34 0.04 -0.15 -0.04 7.28 6.79 1ncuA4 PHE 57 HE2 -0.05 -0.08 -0.15 -0.04 7.38 7.07 1ncuA4 PHE 57 HZ -0.17 0.01 -0.11 -0.04 7.32 7.01 1ncuA4 GLU 58 H -0.36 0.60 0.30 -0.55 8.60 8.60 1ncuA4 GLU 58 HA -0.94 0.25 1.02 -0.75 4.29 3.87 1ncuA4 GLU 58 HB2 -0.39 0.12 -0.05 -0.04 2.09 1.73 1ncuA4 GLU 58 HB3 -0.37 -0.13 -0.10 -0.04 1.99 1.35 1ncuA4 GLU 58 HG2 -0.18 -0.04 -0.02 -0.04 2.34 2.06 1ncuA4 GLU 58 HG3 -0.23 0.22 0.30 -0.04 2.34 2.59 1ncuA4 ILE 59 H -0.55 0.39 0.07 -0.55 8.25 7.61 1ncuA4 ILE 59 HA -0.20 0.05 0.97 -0.75 4.18 4.25 1ncuA4 ILE 59 HB -0.11 -0.03 0.03 -0.04 1.89 1.75 1ncuA4 ILE 59 HG12 -0.53 -0.04 -0.25 -0.04 1.49 0.62 1ncuA4 ILE 59 HG13 -0.59 0.01 -0.22 -0.04 1.21 0.38 1ncuA4 ILE 59 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 1ncuA4 ILE 59 HD13 0.23 0.01 -0.12 -0.04 0.88 0.96 1ncuA4 SER 60 H -0.09 0.32 0.21 -0.55 8.46 8.36 1ncuA4 SER 60 HA -0.07 0.41 0.85 -0.75 4.49 4.93 1ncuA4 SER 60 HB2 -0.07 0.01 -0.02 -0.04 3.95 3.83 1ncuA4 SER 60 HB3 -0.07 0.02 0.08 -0.04 3.93 3.92 1ncuA4 SER 61 H -0.04 0.25 0.27 -0.55 8.46 8.40 1ncuA4 SER 61 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 1ncuA4 SER 61 HB2 -0.04 -0.08 -0.29 -0.04 3.95 3.50 1ncuA4 SER 61 HB3 -0.05 0.28 0.28 -0.04 3.93 4.39 1ncuA4 VAL 62 H -0.04 -0.12 -0.73 -0.55 8.24 6.80 1ncuA4 VAL 62 HA -0.09 -0.00 0.24 -0.75 4.13 3.52 1ncuA4 VAL 62 HB -0.02 -0.05 -0.11 -0.04 2.12 1.90 1ncuA4 VAL 62 HG13 0.03 0.02 -0.51 -0.04 0.97 0.47 1ncuA4 VAL 62 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1ncuA4 GLN 63 H -0.03 0.01 0.05 -0.55 8.47 7.96 1ncuA4 GLN 63 HA -0.01 0.23 0.65 -0.75 4.36 4.47 1ncuA4 GLN 63 HB2 -0.00 -0.06 0.18 -0.04 2.15 2.23 1ncuA4 GLN 63 HB3 -0.01 0.12 0.10 -0.04 2.02 2.17 1ncuA4 GLN 63 HG2 0.01 -0.07 -0.08 -0.04 2.40 2.22 1ncuA4 GLN 63 HG3 0.02 -0.08 -0.09 -0.04 2.39 2.19 1ncuA4 GLN 63 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 1ncuA4 GLN 63 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 1ncuA4 ALA 64 H -0.00 0.13 0.09 -0.55 8.40 8.07 1ncuA4 ALA 64 HA -0.01 0.41 0.69 -0.75 4.34 4.67 1ncuA4 ALA 64 HB3 -0.02 0.03 0.16 -0.04 1.41 1.53 1ncuA4 SER 65 H 0.03 0.11 -0.71 -0.55 8.46 7.35 1ncuA4 SER 65 HA 0.03 0.18 0.78 -0.75 4.49 4.72 1ncuA4 SER 65 HB2 0.02 0.05 -0.16 -0.04 3.95 3.81 1ncuA4 SER 65 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1ncuA4 ASP 66 H 0.07 0.28 -0.15 -0.55 8.40 8.06 1ncuA4 ASP 66 HA 0.28 0.17 0.80 -0.75 4.63 5.12 1ncuA4 ASP 66 HB2 0.16 0.02 -0.09 -0.04 2.71 2.76 1ncuA4 ASP 66 HB3 0.35 0.14 0.04 -0.04 2.70 3.18 1ncuA4 GLU 67 H 0.03 0.03 -0.20 -0.55 8.60 7.91 1ncuA4 GLU 67 HA -0.03 0.02 0.23 -0.75 4.29 3.76 1ncuA4 GLU 67 HB2 -0.13 -0.28 0.17 -0.04 2.09 1.81 1ncuA4 GLU 67 HB3 -0.06 0.05 -0.00 -0.04 1.99 1.94 1ncuA4 GLU 67 HG2 -0.42 0.42 -0.70 -0.04 2.34 1.59 1ncuA4 GLU 67 HG3 -0.26 0.00 -0.17 -0.04 2.34 1.87 1ncuA4 GLY 68 H -0.12 -0.05 0.16 -0.55 8.43 7.87 1ncuA4 GLY 68 HA2 0.02 0.49 0.36 -0.51 4.01 4.37 1ncuA4 GLY 68 HA3 -0.02 -0.06 0.12 -0.51 4.01 3.55 1ncuA4 ASN 69 H -0.19 -0.08 0.12 -0.55 8.53 7.83 1ncuA4 ASN 69 HA -0.09 0.13 0.81 -0.75 4.76 4.85 1ncuA4 ASN 69 HB2 -0.09 -0.02 0.06 -0.04 2.88 2.78 1ncuA4 ASN 69 HB3 -0.16 -0.04 0.12 -0.04 2.79 2.67 1ncuA4 ASN 69 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.87 1ncuA4 ASN 69 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 1ncuA4 TYR 70 H -0.15 0.66 0.47 -0.55 8.29 8.71 1ncuA4 TYR 70 HA -0.10 -0.03 0.60 -0.75 4.56 4.29 1ncuA4 TYR 70 HB2 0.34 -0.06 -0.13 -0.04 3.06 3.17 1ncuA4 TYR 70 HB3 0.35 0.00 -0.13 -0.04 2.98 3.17 1ncuA4 TYR 70 HD2 0.18 -0.13 -0.05 -0.04 7.15 7.11 1ncuA4 TYR 70 HE2 0.13 -0.08 -0.02 -0.04 6.85 6.85 1ncuA4 SER 71 H -0.03 0.07 -0.03 -0.55 8.46 7.92 1ncuA4 SER 71 HA -0.94 0.18 0.89 -0.75 4.49 3.88 1ncuA4 SER 71 HB2 -0.17 -0.03 0.14 -0.04 3.95 3.85 1ncuA4 SER 71 HB3 -0.27 0.01 0.20 -0.04 3.93 3.83 1ncuA4 VAL 72 H -0.17 0.49 0.30 -0.55 8.24 8.32 1ncuA4 VAL 72 HA -0.38 0.17 0.91 -0.75 4.13 4.08 1ncuA4 VAL 72 HB -1.05 0.04 -0.25 -0.04 2.12 0.82 1ncuA4 VAL 72 HG13 -0.19 0.03 0.15 -0.04 0.97 0.92 1ncuA4 VAL 72 HG23 -1.49 -0.01 -0.25 -0.04 0.95 -0.84 1ncuA4 VAL 73 H -0.22 0.51 0.27 -0.55 8.24 8.26 1ncuA4 VAL 73 HA -0.14 0.07 0.79 -0.75 4.13 4.10 1ncuA4 VAL 73 HB -0.09 0.07 -0.02 -0.04 2.12 2.05 1ncuA4 VAL 73 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1ncuA4 VAL 73 HG23 -0.10 0.05 0.15 -0.04 0.95 1.01 1ncuA4 VAL 74 H -0.14 0.26 0.40 -0.55 8.24 8.21 1ncuA4 VAL 74 HA -0.13 0.19 0.90 -0.75 4.13 4.34 1ncuA4 VAL 74 HB -0.15 -0.08 0.02 -0.04 2.12 1.87 1ncuA4 VAL 74 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 1ncuA4 VAL 74 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1ncuA4 GLU 75 H -0.06 0.35 0.30 -0.55 8.60 8.64 1ncuA4 GLU 75 HA -0.03 0.38 1.11 -0.75 4.29 4.99 1ncuA4 GLU 75 HB2 -0.04 -0.02 -0.01 -0.04 2.09 1.98 1ncuA4 GLU 75 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1ncuA4 GLU 75 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1ncuA4 GLU 75 HG3 -0.05 0.10 -0.28 -0.04 2.34 2.07 1ncuA4 ASN 76 H -0.02 0.39 0.23 -0.55 8.53 8.58 1ncuA4 ASN 76 HA -0.01 0.18 0.56 -0.75 4.76 4.73 1ncuA4 ASN 76 HB2 -0.00 -0.10 -0.37 -0.04 2.88 2.37 1ncuA4 ASN 76 HB3 0.01 -0.01 -0.22 -0.04 2.79 2.53 1ncuA4 ASN 76 HD21 0.04 0.24 -0.44 -0.04 7.03 6.83 1ncuA4 ASN 76 HD22 0.02 -0.16 -0.80 -0.04 7.74 6.75 1ncuA4 SER 77 H 0.00 0.25 0.08 -0.55 8.46 8.25 1ncuA4 SER 77 HA -0.00 0.01 0.38 -0.75 4.49 4.13 1ncuA4 SER 77 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1ncuA4 SER 77 HB3 0.01 -0.01 0.26 -0.04 3.93 4.15 1ncuA4 GLU 78 H 0.00 -0.13 -0.42 -0.55 8.60 7.50 1ncuA4 GLU 78 HA -0.00 0.13 0.53 -0.75 4.29 4.19 1ncuA4 GLU 78 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.18 1ncuA4 GLU 78 HB3 0.00 0.15 -0.15 -0.04 1.99 1.94 1ncuA4 GLU 78 HG2 0.00 -0.17 -0.02 -0.04 2.34 2.11 1ncuA4 GLU 78 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1ncuA4 GLY 79 H -0.00 0.06 -0.10 -0.55 8.43 7.84 1ncuA4 GLY 79 HA2 -0.01 0.24 1.03 -0.51 4.01 4.76 1ncuA4 GLY 79 HA3 -0.00 -0.16 0.42 -0.51 4.01 3.77 1ncuA4 LYS 80 H -0.01 0.22 0.09 -0.55 8.42 8.16 1ncuA4 LYS 80 HA -0.03 0.19 1.01 -0.75 4.32 4.73 1ncuA4 LYS 80 HB2 -0.02 0.00 -0.10 -0.04 1.87 1.72 1ncuA4 LYS 80 HB3 -0.02 -0.01 0.21 -0.04 1.79 1.93 1ncuA4 LYS 80 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.38 1ncuA4 LYS 80 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.34 1ncuA4 LYS 80 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 1ncuA4 LYS 80 HD3 -0.03 -0.02 -0.20 -0.04 1.68 1.39 1ncuA4 LYS 80 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ncuA4 LYS 80 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1ncuA4 GLN 81 H -0.04 0.64 0.17 -0.55 8.47 8.69 1ncuA4 GLN 81 HA -0.03 0.15 0.86 -0.75 4.36 4.58 1ncuA4 GLN 81 HB2 -0.02 0.05 -0.15 -0.04 2.15 1.99 1ncuA4 GLN 81 HB3 -0.03 -0.03 -0.06 -0.04 2.02 1.86 1ncuA4 GLN 81 HG2 -0.03 0.08 0.21 -0.04 2.40 2.61 1ncuA4 GLN 81 HG3 -0.02 0.04 0.20 -0.04 2.39 2.57 1ncuA4 GLN 81 HE21 -0.01 0.12 0.16 -0.04 6.97 7.20 1ncuA4 GLN 81 HE22 -0.00 0.13 0.17 -0.04 7.69 7.95 1ncuA4 GLU 82 H -0.04 0.20 0.23 -0.55 8.60 8.44 1ncuA4 GLU 82 HA -0.11 0.02 0.97 -0.75 4.29 4.41 1ncuA4 GLU 82 HB2 -0.11 -0.00 -0.05 -0.04 2.09 1.89 1ncuA4 GLU 82 HB3 -0.08 0.02 -0.27 -0.04 1.99 1.62 1ncuA4 GLU 82 HG2 -0.06 0.03 -0.12 -0.04 2.34 2.15 1ncuA4 GLU 82 HG3 -0.05 -0.02 -0.13 -0.04 2.34 2.10 1ncuA4 ALA 83 H -0.11 0.43 0.33 -0.55 8.40 8.50 1ncuA4 ALA 83 HA -0.00 0.15 0.86 -0.75 4.34 4.59 1ncuA4 ALA 83 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1ncuA4 GLU 84 H 0.02 0.20 0.18 -0.55 8.60 8.46 1ncuA4 GLU 84 HA -0.22 0.12 1.12 -0.75 4.29 4.56 1ncuA4 GLU 84 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 1ncuA4 GLU 84 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.94 1ncuA4 GLU 84 HG2 -0.14 -0.03 -0.01 -0.04 2.34 2.13 1ncuA4 GLU 84 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.18 1ncuA4 PHE 85 H -0.63 0.51 0.39 -0.55 8.34 8.06 1ncuA4 PHE 85 HA -0.00 0.08 0.58 -0.75 4.62 4.52 1ncuA4 PHE 85 HB2 -0.09 -0.07 -0.26 -0.04 3.15 2.69 1ncuA4 PHE 85 HB3 -0.01 0.22 -0.40 -0.04 3.06 2.83 1ncuA4 PHE 85 HD2 0.05 -0.03 -0.47 -0.04 7.28 6.79 1ncuA4 PHE 85 HE2 0.36 -0.06 -0.30 -0.04 7.38 7.34 1ncuA4 PHE 85 HZ 0.63 -0.04 -0.30 -0.04 7.32 7.56 1ncuA4 THR 86 H 0.25 0.12 0.18 -0.55 8.28 8.28 1ncuA4 THR 86 HA 0.13 -0.11 1.08 -0.75 4.39 4.75 1ncuA4 THR 86 HB 0.02 0.07 -0.27 -0.04 4.32 4.10 1ncuA4 THR 86 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1ncuA4 LEU 87 H 0.36 0.16 0.07 -0.55 8.37 8.41 1ncuA4 LEU 87 HA 0.19 0.32 1.04 -0.75 4.35 5.15 1ncuA4 LEU 87 HB2 0.64 -0.04 0.05 -0.04 1.64 2.25 1ncuA4 LEU 87 HB3 0.34 0.03 -0.05 -0.04 1.64 1.92 1ncuA4 LEU 87 HG 0.49 -0.01 -0.15 -0.04 1.64 1.94 1ncuA4 LEU 87 HD13 -0.10 0.01 -0.33 -0.04 0.93 0.48 1ncuA4 LEU 87 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.53 1ncuA4 THR 88 H 0.13 0.35 0.37 -0.55 8.28 8.57 1ncuA4 THR 88 HA 0.07 0.50 0.87 -0.75 4.39 5.08 1ncuA4 THR 88 HB 0.07 -0.05 0.03 -0.04 4.32 4.32 1ncuA4 THR 88 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1ncuA4 ILE 89 H 0.04 0.12 -0.07 -0.55 8.25 7.79 1ncuA4 ILE 89 HA 0.06 0.18 0.56 -0.75 4.18 4.22 1ncuA4 ILE 89 HB 0.04 0.15 -0.01 -0.04 1.89 2.03 1ncuA4 ILE 89 HG12 0.11 -0.15 -0.13 -0.04 1.49 1.28 1ncuA4 ILE 89 HG13 0.12 0.36 -0.28 -0.04 1.21 1.37 1ncuA4 ILE 89 HG23 0.11 -0.01 -0.29 -0.04 0.93 0.70 1ncuA4 ILE 89 HD13 0.02 -0.06 -0.10 -0.04 0.88 0.71 1ncuA4 GLN 90 H 0.00 0.30 0.11 -0.55 8.47 8.34 1ncuA4 GLN 90 HA -0.12 -0.03 0.31 -0.75 4.36 3.76 1ncuA4 GLN 90 HB2 -0.07 0.06 0.09 -0.04 2.15 2.18 1ncuA4 GLN 90 HB3 -0.64 -0.10 0.15 -0.04 2.02 1.38 1ncuA4 GLN 90 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1ncuA4 GLN 90 HG3 0.08 0.01 -0.00 -0.04 2.39 2.43 1ncuA4 GLN 90 HE21 0.02 0.01 0.01 -0.04 6.97 6.98 1ncuA4 GLN 90 HE22 0.08 0.01 -0.00 -0.04 7.69 7.73 1ncuA4 LYS 91 H -0.46 0.01 0.09 -0.55 8.42 7.51 1ncuA4 LYS 91 HA -0.28 -0.02 0.23 -0.75 4.32 3.51 1ncuA4 LYS 91 HB2 -1.24 -0.17 -0.24 -0.04 1.87 0.19 1ncuA4 LYS 91 HB3 -0.25 0.43 0.08 -0.04 1.79 2.01 1ncuA4 LYS 91 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1ncuA4 LYS 91 HG3 -0.08 -0.00 0.07 -0.04 1.46 1.40 1ncuA4 LYS 91 HD2 -0.28 -0.05 0.03 -0.04 1.69 1.34 1ncuA4 LYS 91 HD3 0.30 -0.02 -0.01 -0.04 1.68 1.91 1ncuA4 LYS 91 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1ncuA4 LYS 91 HE3 -0.04 0.00 0.05 -0.04 2.99 2.96