============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 17 1.000 -4.590 -8.619 0.339 -99.200 -91.000 TYR 20 0.840 -15.232 -6.658 2.449 -99.200 -91.000 HIS 26 0.900 -11.147 -23.196 -4.717 -99.200 -91.000 PHE 35 1.000 -10.202 -2.318 -1.525 -99.200 -91.000 PHE 38 1.000 -11.457 -2.856 4.214 -99.200 -91.000 PHE 46 1.000 -9.720 8.297 3.767 -99.200 -91.000 PHE 73 1.000 1.158 -7.567 -6.164 -99.200 -91.000 PHE 76 1.000 -5.984 -7.796 -3.127 -99.200 -91.000 HIS 88 0.900 -4.627 8.885 5.262 -99.200 -91.000 PHE 91 1.000 1.543 13.111 -6.214 -99.200 -91.000 PHE 101 1.000 -5.778 19.470 -19.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nshA9 SER 1 HA 0.00 -0.04 0.11 -0.75 4.49 3.81 1nshA9 SER 1 HB2 0.00 -0.00 0.15 -0.04 3.95 4.05 1nshA9 SER 1 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1nshA9 ARG 2 H 0.00 0.22 -0.03 -0.55 8.46 8.10 1nshA9 ARG 2 HA 0.00 0.15 0.84 -0.75 4.34 4.58 1nshA9 ARG 2 HB2 0.00 -0.01 0.15 -0.04 1.90 1.99 1nshA9 ARG 2 HB3 0.00 -0.01 0.13 -0.04 1.80 1.88 1nshA9 ARG 2 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1nshA9 ARG 2 HG3 0.00 0.06 -0.47 -0.04 1.67 1.21 1nshA9 ARG 2 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1nshA9 ARG 2 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 1nshA9 PRO 3 HA 0.00 0.09 0.35 -0.51 4.44 4.37 1nshA9 PRO 3 HB2 0.01 -0.10 0.16 -0.04 2.28 2.31 1nshA9 PRO 3 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1nshA9 PRO 3 HG2 0.00 0.06 -0.03 -0.04 2.03 2.02 1nshA9 PRO 3 HG3 0.00 0.05 -0.04 -0.04 2.03 2.00 1nshA9 PRO 3 HD2 0.00 0.10 -0.04 -0.04 3.68 3.70 1nshA9 PRO 3 HD3 0.00 0.20 -0.54 -0.04 3.65 3.27 1nshA9 THR 4 H 0.01 0.16 0.15 -0.55 8.28 8.05 1nshA9 THR 4 HA 0.01 0.26 0.71 -0.75 4.39 4.61 1nshA9 THR 4 HB 0.01 0.23 -0.00 -0.04 4.32 4.51 1nshA9 THR 4 HG23 0.01 -0.06 -0.00 -0.04 1.22 1.13 1nshA9 GLU 5 H 0.01 0.27 0.14 -0.55 8.60 8.47 1nshA9 GLU 5 HA 0.01 0.13 0.36 -0.75 4.29 4.03 1nshA9 GLU 5 HB2 0.01 0.05 0.19 -0.04 2.09 2.29 1nshA9 GLU 5 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1nshA9 GLU 5 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1nshA9 GLU 5 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1nshA9 THR 6 H 0.01 0.13 -0.16 -0.55 8.28 7.71 1nshA9 THR 6 HA 0.01 0.12 0.46 -0.75 4.39 4.22 1nshA9 THR 6 HB 0.01 0.03 -0.01 -0.04 4.32 4.32 1nshA9 THR 6 HG23 0.01 0.02 0.02 -0.04 1.22 1.24 1nshA9 GLU 7 H 0.01 0.08 -0.31 -0.55 8.60 7.83 1nshA9 GLU 7 HA 0.01 0.01 0.36 -0.75 4.29 3.93 1nshA9 GLU 7 HB2 0.01 -0.09 0.27 -0.04 2.09 2.23 1nshA9 GLU 7 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1nshA9 GLU 7 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 1nshA9 GLU 7 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1nshA9 ARG 8 H 0.01 0.38 -0.55 -0.55 8.46 7.74 1nshA9 ARG 8 HA 0.01 0.07 0.54 -0.75 4.34 4.20 1nshA9 ARG 8 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 1nshA9 ARG 8 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 1nshA9 ARG 8 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1nshA9 ARG 8 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.58 1nshA9 ARG 8 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1nshA9 ARG 8 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1nshA9 CYS 9 H 0.01 0.31 -0.08 -0.55 8.50 8.20 1nshA9 CYS 9 HA 0.02 0.09 0.57 -0.75 4.58 4.50 1nshA9 CYS 9 HB2 0.01 -0.01 0.10 -0.04 2.97 3.03 1nshA9 CYS 9 HB3 0.01 0.02 0.16 -0.04 2.97 3.12 1nshA9 ILE 10 H 0.02 0.57 0.01 -0.55 8.25 8.31 1nshA9 ILE 10 HA 0.05 0.06 0.47 -0.75 4.18 4.00 1nshA9 ILE 10 HB 0.03 0.04 0.09 -0.04 1.89 2.01 1nshA9 ILE 10 HG12 0.03 0.00 -0.02 -0.04 1.49 1.47 1nshA9 ILE 10 HG13 0.03 -0.04 0.02 -0.04 1.21 1.18 1nshA9 ILE 10 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.90 1nshA9 ILE 10 HD13 0.02 -0.04 -0.21 -0.04 0.88 0.61 1nshA9 GLU 11 H 0.02 0.42 -0.08 -0.55 8.60 8.43 1nshA9 GLU 11 HA 0.01 -0.01 0.32 -0.75 4.29 3.87 1nshA9 GLU 11 HB2 0.01 0.33 0.22 -0.04 2.09 2.61 1nshA9 GLU 11 HB3 0.00 0.03 -0.06 -0.04 1.99 1.93 1nshA9 GLU 11 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.32 1nshA9 GLU 11 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 1nshA9 SER 12 H 0.02 0.21 -0.83 -0.55 8.46 7.31 1nshA9 SER 12 HA 0.02 0.08 0.52 -0.75 4.49 4.35 1nshA9 SER 12 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 1nshA9 SER 12 HB3 0.03 -0.04 0.05 -0.04 3.93 3.93 1nshA9 LEU 13 H 0.05 0.44 0.08 -0.55 8.37 8.40 1nshA9 LEU 13 HA 0.08 0.04 0.43 -0.75 4.35 4.14 1nshA9 LEU 13 HB2 0.08 0.13 0.21 -0.04 1.64 2.03 1nshA9 LEU 13 HB3 0.13 -0.05 0.01 -0.04 1.64 1.70 1nshA9 LEU 13 HG 0.06 0.00 0.04 -0.04 1.64 1.70 1nshA9 LEU 13 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 1nshA9 LEU 13 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 1nshA9 ILE 14 H 0.07 0.52 -0.32 -0.55 8.25 7.97 1nshA9 ILE 14 HA 0.47 0.02 0.44 -0.75 4.18 4.36 1nshA9 ILE 14 HB -0.03 0.12 -0.03 -0.04 1.89 1.90 1nshA9 ILE 14 HG12 0.20 -0.06 -0.03 -0.04 1.49 1.55 1nshA9 ILE 14 HG13 0.12 0.26 0.05 -0.04 1.21 1.59 1nshA9 ILE 14 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1nshA9 ILE 14 HD13 0.05 -0.06 -0.35 -0.04 0.88 0.48 1nshA9 ALA 15 H -0.08 0.37 -0.32 -0.55 8.40 7.83 1nshA9 ALA 15 HA -0.33 0.01 0.51 -0.75 4.34 3.78 1nshA9 ALA 15 HB3 -0.07 0.11 0.13 -0.04 1.41 1.54 1nshA9 VAL 16 H -0.06 0.44 -0.15 -0.55 8.24 7.91 1nshA9 VAL 16 HA -0.06 0.06 0.35 -0.75 4.13 3.73 1nshA9 VAL 16 HB -0.57 -0.02 0.01 -0.04 2.12 1.49 1nshA9 VAL 16 HG13 0.16 0.08 0.03 -0.04 0.97 1.20 1nshA9 VAL 16 HG23 0.04 0.06 -0.01 -0.04 0.95 1.00 1nshA9 PHE 17 H -0.14 0.26 -0.51 -0.55 8.34 7.39 1nshA9 PHE 17 HA -0.25 0.10 0.58 -0.75 4.62 4.29 1nshA9 PHE 17 HB2 -1.01 -0.10 0.02 -0.04 3.15 2.01 1nshA9 PHE 17 HB3 -0.10 0.06 0.05 -0.04 3.06 3.03 1nshA9 PHE 17 HD2 -0.70 0.03 -0.16 -0.04 7.28 6.41 1nshA9 PHE 17 HE2 -0.03 -0.05 -0.00 -0.04 7.38 7.25 1nshA9 PHE 17 HZ 0.08 -0.04 0.01 -0.04 7.32 7.32 1nshA9 GLN 18 H -1.76 0.57 0.06 -0.55 8.47 6.80 1nshA9 GLN 18 HA -0.30 0.05 0.25 -0.75 4.36 3.61 1nshA9 GLN 18 HB2 -0.31 -0.00 -0.09 -0.04 2.15 1.71 1nshA9 GLN 18 HB3 -0.60 -0.03 0.02 -0.04 2.02 1.37 1nshA9 GLN 18 HG2 -0.76 -0.06 -0.05 -0.04 2.40 1.49 1nshA9 GLN 18 HG3 -0.97 0.15 0.36 -0.04 2.39 1.88 1nshA9 GLN 18 HE21 -0.14 0.00 -0.07 -0.04 6.97 6.72 1nshA9 GLN 18 HE22 -0.19 -0.03 -0.08 -0.04 7.69 7.36 1nshA9 LYS 19 H -0.29 0.45 -0.50 -0.55 8.42 7.53 1nshA9 LYS 19 HA -0.11 -0.00 0.33 -0.75 4.32 3.79 1nshA9 LYS 19 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 1nshA9 LYS 19 HB3 0.06 0.09 0.06 -0.04 1.79 1.95 1nshA9 LYS 19 HG2 0.19 -0.00 -0.05 -0.04 1.46 1.55 1nshA9 LYS 19 HG3 -0.09 -0.01 -0.21 -0.04 1.46 1.11 1nshA9 LYS 19 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1nshA9 LYS 19 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 1nshA9 LYS 19 HE2 0.12 0.03 -0.04 -0.04 2.99 3.07 1nshA9 LYS 19 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1nshA9 TYR 20 H 0.08 0.27 -0.26 -0.55 8.29 7.83 1nshA9 TYR 20 HA -0.00 0.10 0.59 -0.75 4.56 4.50 1nshA9 TYR 20 HB2 -0.06 0.10 0.09 -0.04 3.06 3.15 1nshA9 TYR 20 HB3 0.04 -0.13 -0.07 -0.04 2.98 2.79 1nshA9 TYR 20 HD2 0.12 -0.04 0.06 -0.04 7.15 7.25 1nshA9 TYR 20 HE2 0.15 -0.03 0.01 -0.04 6.85 6.93 1nshA9 ALA 21 H -0.01 0.41 -0.20 -0.55 8.40 8.06 1nshA9 ALA 21 HA 0.09 0.06 0.60 -0.75 4.34 4.33 1nshA9 ALA 21 HB3 0.02 0.00 -0.20 -0.04 1.41 1.19 1nshA9 GLY 22 H -0.03 0.09 -0.91 -0.55 8.43 7.04 1nshA9 GLY 22 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.75 1nshA9 GLY 22 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 1nshA9 LYS 23 H -0.04 0.08 0.16 -0.55 8.42 8.06 1nshA9 LYS 23 HA -0.07 0.00 0.37 -0.75 4.32 3.87 1nshA9 LYS 23 HB2 -0.03 0.31 0.09 -0.04 1.87 2.20 1nshA9 LYS 23 HB3 -0.08 -0.05 0.21 -0.04 1.79 1.83 1nshA9 LYS 23 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.32 1nshA9 LYS 23 HG3 -0.02 0.06 -0.28 -0.04 1.46 1.17 1nshA9 LYS 23 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1nshA9 LYS 23 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1nshA9 LYS 23 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1nshA9 LYS 23 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1nshA9 ASP 24 H -0.03 -0.05 -0.10 -0.55 8.40 7.66 1nshA9 ASP 24 HA 0.01 0.17 0.41 -0.75 4.63 4.47 1nshA9 ASP 24 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 1nshA9 ASP 24 HB3 0.02 -0.08 0.05 -0.04 2.70 2.65 1nshA9 GLY 25 H 0.03 0.10 0.06 -0.55 8.43 8.07 1nshA9 GLY 25 HA2 0.06 0.00 0.32 -0.51 4.01 3.88 1nshA9 GLY 25 HA3 0.02 0.27 0.87 -0.51 4.01 4.66 1nshA9 HIS 26 H 0.04 0.19 -0.06 -0.55 8.41 8.04 1nshA9 HIS 26 HA 0.02 0.21 0.91 -0.75 4.63 5.01 1nshA9 HIS 26 HB2 0.03 0.08 0.07 -0.04 3.26 3.40 1nshA9 HIS 26 HB3 0.02 -0.01 0.05 -0.04 3.20 3.21 1nshA9 HIS 26 HD2 0.01 0.06 -0.66 -0.04 6.97 6.34 1nshA9 HIS 26 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1nshA9 SER 27 H 0.10 0.09 0.14 -0.55 8.46 8.24 1nshA9 SER 27 HA 0.08 0.05 0.39 -0.75 4.49 4.25 1nshA9 SER 27 HB2 0.09 0.11 -0.44 -0.04 3.95 3.67 1nshA9 SER 27 HB3 0.08 -0.00 -0.16 -0.04 3.93 3.82 1nshA9 VAL 28 H 0.09 0.17 0.05 -0.55 8.24 7.99 1nshA9 VAL 28 HA 0.14 0.22 0.73 -0.75 4.13 4.47 1nshA9 VAL 28 HB 0.11 0.01 0.08 -0.04 2.12 2.27 1nshA9 VAL 28 HG13 0.10 -0.01 0.15 -0.04 0.97 1.17 1nshA9 VAL 28 HG23 0.23 -0.01 -0.03 -0.04 0.95 1.11 1nshA9 THR 29 H 0.16 0.60 0.07 -0.55 8.28 8.57 1nshA9 THR 29 HA 0.34 -0.06 0.45 -0.75 4.39 4.37 1nshA9 THR 29 HB 0.10 -0.17 -0.20 -0.04 4.32 4.02 1nshA9 THR 29 HG23 0.04 0.01 -0.45 -0.04 1.22 0.78 1nshA9 LEU 30 H 0.37 -0.13 -0.00 -0.55 8.37 8.06 1nshA9 LEU 30 HA 0.17 0.42 0.92 -0.75 4.35 5.11 1nshA9 LEU 30 HB2 0.21 0.03 -0.07 -0.04 1.64 1.76 1nshA9 LEU 30 HB3 0.41 -0.20 0.15 -0.04 1.64 1.96 1nshA9 LEU 30 HG 0.13 0.16 -0.19 -0.04 1.64 1.70 1nshA9 LEU 30 HD13 0.31 0.02 -0.07 -0.04 0.93 1.15 1nshA9 LEU 30 HD23 0.20 0.04 -0.25 -0.04 0.89 0.83 1nshA9 SER 31 H 0.21 0.22 0.05 -0.55 8.46 8.39 1nshA9 SER 31 HA 0.07 0.04 0.45 -0.75 4.49 4.31 1nshA9 SER 31 HB2 0.10 0.44 0.06 -0.04 3.95 4.50 1nshA9 SER 31 HB3 0.12 -0.13 0.01 -0.04 3.93 3.89 1nshA9 LYS 32 H 0.03 0.27 0.09 -0.55 8.42 8.26 1nshA9 LYS 32 HA 0.00 0.11 0.35 -0.75 4.32 4.03 1nshA9 LYS 32 HB2 -0.03 0.08 0.09 -0.04 1.87 1.98 1nshA9 LYS 32 HB3 0.01 -0.01 0.08 -0.04 1.79 1.84 1nshA9 LYS 32 HG2 0.02 -0.01 -0.19 -0.04 1.46 1.24 1nshA9 LYS 32 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 1nshA9 LYS 32 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1nshA9 LYS 32 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 1nshA9 LYS 32 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.82 1nshA9 LYS 32 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1nshA9 THR 33 H 0.06 0.07 -0.31 -0.55 8.28 7.55 1nshA9 THR 33 HA 0.06 0.15 0.53 -0.75 4.39 4.38 1nshA9 THR 33 HB 0.06 -0.02 0.09 -0.04 4.32 4.40 1nshA9 THR 33 HG23 0.06 0.02 -0.15 -0.04 1.22 1.12 1nshA9 GLU 34 H 0.11 0.06 -0.14 -0.55 8.60 8.08 1nshA9 GLU 34 HA 0.17 0.06 0.38 -0.75 4.29 4.14 1nshA9 GLU 34 HB2 0.18 -0.05 0.08 -0.04 2.09 2.26 1nshA9 GLU 34 HB3 0.31 0.02 -0.05 -0.04 1.99 2.23 1nshA9 GLU 34 HG2 0.36 0.02 0.07 -0.04 2.34 2.76 1nshA9 GLU 34 HG3 0.17 -0.07 0.03 -0.04 2.34 2.42 1nshA9 PHE 35 H 0.17 0.35 -0.58 -0.55 8.34 7.73 1nshA9 PHE 35 HA -0.25 0.06 0.43 -0.75 4.62 4.11 1nshA9 PHE 35 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1nshA9 PHE 35 HB3 -0.03 0.12 -0.04 -0.04 3.06 3.07 1nshA9 PHE 35 HD2 -0.04 -0.00 -0.06 -0.04 7.28 7.14 1nshA9 PHE 35 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.16 1nshA9 PHE 35 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.20 1nshA9 LEU 36 H 0.06 0.37 -0.33 -0.55 8.37 7.92 1nshA9 LEU 36 HA 0.04 0.03 0.41 -0.75 4.35 4.08 1nshA9 LEU 36 HB2 0.04 0.48 0.34 -0.04 1.64 2.45 1nshA9 LEU 36 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1nshA9 LEU 36 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 1nshA9 LEU 36 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1nshA9 LEU 36 HD23 0.07 -0.02 0.10 -0.04 0.89 0.99 1nshA9 SER 37 H -0.04 0.33 -0.08 -0.55 8.46 8.13 1nshA9 SER 37 HA 0.00 0.04 0.36 -0.75 4.49 4.14 1nshA9 SER 37 HB2 0.18 0.10 0.07 -0.04 3.95 4.26 1nshA9 SER 37 HB3 0.16 0.01 0.03 -0.04 3.93 4.09 1nshA9 PHE 38 H -0.55 0.34 -0.31 -0.55 8.34 7.26 1nshA9 PHE 38 HA -0.18 0.03 0.34 -0.75 4.62 4.06 1nshA9 PHE 38 HB2 -1.40 0.04 0.13 -0.04 3.15 1.88 1nshA9 PHE 38 HB3 -0.87 0.13 0.10 -0.04 3.06 2.37 1nshA9 PHE 38 HD2 -0.16 -0.00 -0.10 -0.04 7.28 6.98 1nshA9 PHE 38 HE2 -0.10 -0.02 0.01 -0.04 7.38 7.22 1nshA9 PHE 38 HZ -0.07 -0.03 0.03 -0.04 7.32 7.21 1nshA9 MET 39 H -0.13 0.43 -0.60 -0.55 8.47 7.63 1nshA9 MET 39 HA -0.09 -0.06 0.52 -0.75 4.52 4.13 1nshA9 MET 39 HB2 -0.02 0.19 0.23 -0.04 2.15 2.51 1nshA9 MET 39 HB3 -0.00 -0.01 0.11 -0.04 2.03 2.08 1nshA9 MET 39 HG2 0.06 -0.03 0.02 -0.04 2.63 2.63 1nshA9 MET 39 HG3 0.01 0.09 0.06 -0.04 2.56 2.67 1nshA9 MET 39 HE3 0.06 -0.02 -0.03 -0.04 2.10 2.06 1nshA9 ASN 40 H -0.04 0.54 0.11 -0.55 8.53 8.60 1nshA9 ASN 40 HA -0.01 -0.02 0.31 -0.75 4.76 4.29 1nshA9 ASN 40 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1nshA9 ASN 40 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 1nshA9 ASN 40 HD21 -0.00 0.07 -0.08 -0.04 7.03 6.98 1nshA9 ASN 40 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1nshA9 THR 41 H -0.11 0.26 -0.77 -0.55 8.28 7.10 1nshA9 THR 41 HA -0.06 0.13 0.76 -0.75 4.39 4.47 1nshA9 THR 41 HB -0.03 -0.00 -0.02 -0.04 4.32 4.23 1nshA9 THR 41 HG23 -0.18 -0.00 -0.12 -0.04 1.22 0.88 1nshA9 GLU 42 H -0.27 0.21 -0.11 -0.55 8.60 7.88 1nshA9 GLU 42 HA -0.19 0.17 0.98 -0.75 4.29 4.50 1nshA9 GLU 42 HB2 -0.86 0.05 0.14 -0.04 2.09 1.37 1nshA9 GLU 42 HB3 -0.43 -0.07 0.10 -0.04 1.99 1.56 1nshA9 GLU 42 HG2 -0.44 -0.11 -0.66 -0.04 2.34 1.09 1nshA9 GLU 42 HG3 -1.49 0.07 0.08 -0.04 2.34 0.96 1nshA9 LEU 43 H -0.21 0.32 0.41 -0.55 8.37 8.35 1nshA9 LEU 43 HA -0.07 0.15 0.94 -0.75 4.35 4.61 1nshA9 LEU 43 HB2 -0.08 0.04 0.17 -0.04 1.64 1.73 1nshA9 LEU 43 HB3 -0.16 -0.07 0.22 -0.04 1.64 1.60 1nshA9 LEU 43 HG -0.10 0.03 -0.15 -0.04 1.64 1.39 1nshA9 LEU 43 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 1nshA9 LEU 43 HD23 -0.61 0.00 0.00 -0.04 0.89 0.25 1nshA9 ALA 44 H 0.00 0.21 -0.37 -0.55 8.40 7.70 1nshA9 ALA 44 HA 0.04 0.11 0.35 -0.75 4.34 4.08 1nshA9 ALA 44 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 1nshA9 ALA 45 H 0.13 0.20 -0.08 -0.55 8.40 8.10 1nshA9 ALA 45 HA 0.04 0.06 0.31 -0.75 4.34 4.00 1nshA9 ALA 45 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 1nshA9 PHE 46 H 0.45 0.06 -0.93 -0.55 8.34 7.37 1nshA9 PHE 46 HA -0.00 0.16 0.61 -0.75 4.62 4.63 1nshA9 PHE 46 HB2 0.04 0.15 -0.05 -0.04 3.15 3.25 1nshA9 PHE 46 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.02 1nshA9 PHE 46 HD2 0.03 -0.09 -0.15 -0.04 7.28 7.03 1nshA9 PHE 46 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 1nshA9 PHE 46 HZ -0.02 0.00 -0.08 -0.04 7.32 7.18 1nshA9 THR 47 H 0.16 0.25 -0.25 -0.55 8.28 7.88 1nshA9 THR 47 HA 0.07 0.04 0.80 -0.75 4.39 4.54 1nshA9 THR 47 HB 0.09 -0.02 -0.03 -0.04 4.32 4.31 1nshA9 THR 47 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 1nshA9 LYS 48 H 0.04 0.09 -0.17 -0.55 8.42 7.82 1nshA9 LYS 48 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1nshA9 LYS 48 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 1nshA9 LYS 48 HB3 0.03 0.06 -0.21 -0.04 1.79 1.63 1nshA9 LYS 48 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1nshA9 LYS 48 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1nshA9 LYS 48 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1nshA9 LYS 48 HD3 -0.01 0.09 0.06 -0.04 1.68 1.77 1nshA9 LYS 48 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1nshA9 LYS 48 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 1nshA9 ASN 49 H 0.01 0.06 0.03 -0.55 8.53 8.09 1nshA9 ASN 49 HA 0.01 0.30 0.84 -0.75 4.76 5.15 1nshA9 ASN 49 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.88 1nshA9 ASN 49 HB3 -0.00 0.05 0.16 -0.04 2.79 2.96 1nshA9 ASN 49 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 1nshA9 ASN 49 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 1nshA9 GLN 50 H 0.02 0.10 -0.43 -0.55 8.47 7.62 1nshA9 GLN 50 HA 0.02 0.01 0.16 -0.75 4.36 3.80 1nshA9 GLN 50 HB2 0.01 0.08 -0.48 -0.04 2.15 1.71 1nshA9 GLN 50 HB3 0.01 0.03 0.15 -0.04 2.02 2.16 1nshA9 GLN 50 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.31 1nshA9 GLN 50 HG3 0.01 0.04 -0.09 -0.04 2.39 2.31 1nshA9 GLN 50 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1nshA9 GLN 50 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1nshA9 LYS 51 H 0.00 -0.10 -0.60 -0.55 8.42 7.17 1nshA9 LYS 51 HA -0.01 0.13 0.36 -0.75 4.32 4.05 1nshA9 LYS 51 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.79 1nshA9 LYS 51 HB3 -0.03 0.02 0.01 -0.04 1.79 1.76 1nshA9 LYS 51 HG2 -0.02 0.03 0.11 -0.04 1.46 1.54 1nshA9 LYS 51 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1nshA9 LYS 51 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 1nshA9 LYS 51 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1nshA9 LYS 51 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1nshA9 LYS 51 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.88 1nshA9 ASP 52 H 0.01 0.03 -0.35 -0.55 8.40 7.53 1nshA9 ASP 52 HA 0.00 0.28 0.96 -0.75 4.63 5.12 1nshA9 ASP 52 HB2 0.02 0.01 0.27 -0.04 2.71 2.98 1nshA9 ASP 52 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 1nshA9 PRO 53 HA 0.02 0.01 0.44 -0.51 4.44 4.40 1nshA9 PRO 53 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 1nshA9 PRO 53 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1nshA9 PRO 53 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1nshA9 PRO 53 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1nshA9 PRO 53 HD2 0.00 0.15 0.16 -0.04 3.68 3.95 1nshA9 PRO 53 HD3 0.00 0.52 -0.18 -0.04 3.65 3.95 1nshA9 GLY 54 H 0.01 0.15 -0.42 -0.55 8.43 7.62 1nshA9 GLY 54 HA2 -0.01 0.12 0.51 -0.51 4.01 4.12 1nshA9 GLY 54 HA3 -0.01 0.12 0.24 -0.51 4.01 3.85 1nshA9 VAL 55 H 0.03 0.23 -0.21 -0.55 8.24 7.74 1nshA9 VAL 55 HA 0.05 0.19 0.60 -0.75 4.13 4.21 1nshA9 VAL 55 HB 0.12 -0.01 -0.04 -0.04 2.12 2.15 1nshA9 VAL 55 HG13 0.06 0.08 0.12 -0.04 0.97 1.19 1nshA9 VAL 55 HG23 0.18 -0.03 -0.15 -0.04 0.95 0.90 1nshA9 LEU 56 H 0.06 0.34 0.04 -0.55 8.37 8.27 1nshA9 LEU 56 HA 0.08 0.09 0.37 -0.75 4.35 4.14 1nshA9 LEU 56 HB2 0.08 0.06 0.07 -0.04 1.64 1.80 1nshA9 LEU 56 HB3 0.05 0.00 0.15 -0.04 1.64 1.80 1nshA9 LEU 56 HG 0.05 0.03 -0.00 -0.04 1.64 1.67 1nshA9 LEU 56 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.68 1nshA9 LEU 56 HD23 0.06 -0.01 0.01 -0.04 0.89 0.92 1nshA9 ASP 57 H 0.02 0.31 -0.20 -0.55 8.40 7.98 1nshA9 ASP 57 HA 0.01 0.01 0.43 -0.75 4.63 4.32 1nshA9 ASP 57 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 1nshA9 ASP 57 HB3 -0.01 0.25 0.11 -0.04 2.70 3.01 1nshA9 ARG 58 H 0.01 0.16 -0.82 -0.55 8.46 7.25 1nshA9 ARG 58 HA -0.03 -0.00 0.32 -0.75 4.34 3.88 1nshA9 ARG 58 HB2 0.00 0.23 0.20 -0.04 1.90 2.29 1nshA9 ARG 58 HB3 -0.01 -0.04 -0.09 -0.04 1.80 1.62 1nshA9 ARG 58 HG2 -0.04 -0.11 0.07 -0.04 1.67 1.55 1nshA9 ARG 58 HG3 -0.04 0.16 0.10 -0.04 1.67 1.85 1nshA9 ARG 58 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1nshA9 ARG 58 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1nshA9 MET 59 H 0.00 0.34 -0.45 -0.55 8.47 7.81 1nshA9 MET 59 HA -0.07 0.13 0.44 -0.75 4.52 4.27 1nshA9 MET 59 HB2 -0.07 -0.20 0.20 -0.04 2.15 2.03 1nshA9 MET 59 HB3 0.02 0.17 0.18 -0.04 2.03 2.36 1nshA9 MET 59 HG2 0.03 0.27 0.19 -0.04 2.63 3.08 1nshA9 MET 59 HG3 -0.04 -0.03 -0.24 -0.04 2.56 2.21 1nshA9 MET 59 HE3 0.20 -0.01 -0.21 -0.04 2.10 2.04 1nshA9 MET 60 H -0.01 0.32 -0.01 -0.55 8.47 8.22 1nshA9 MET 60 HA -0.05 0.00 0.39 -0.75 4.52 4.11 1nshA9 MET 60 HB2 -0.00 0.04 0.16 -0.04 2.15 2.31 1nshA9 MET 60 HB3 -0.01 0.01 -0.04 -0.04 2.03 1.95 1nshA9 MET 60 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 1nshA9 MET 60 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 1nshA9 MET 60 HE3 0.07 0.06 0.01 -0.04 2.10 2.20 1nshA9 LYS 61 H -0.03 0.78 -0.18 -0.55 8.42 8.43 1nshA9 LYS 61 HA -0.04 -0.00 0.39 -0.75 4.32 3.92 1nshA9 LYS 61 HB2 -0.03 0.12 0.06 -0.04 1.87 1.97 1nshA9 LYS 61 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 1nshA9 LYS 61 HG2 -0.04 -0.01 -0.06 -0.04 1.46 1.31 1nshA9 LYS 61 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1nshA9 LYS 61 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 1nshA9 LYS 61 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1nshA9 LYS 61 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1nshA9 LYS 61 HE3 -0.03 0.02 0.06 -0.04 2.99 2.99 1nshA9 LYS 62 H -0.06 0.46 -0.25 -0.55 8.42 8.02 1nshA9 LYS 62 HA -0.07 0.06 0.47 -0.75 4.32 4.04 1nshA9 LYS 62 HB2 -0.06 0.12 0.12 -0.04 1.87 2.01 1nshA9 LYS 62 HB3 -0.09 0.01 -0.04 -0.04 1.79 1.63 1nshA9 LYS 62 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.37 1nshA9 LYS 62 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.33 1nshA9 LYS 62 HD2 -0.11 -0.02 -0.08 -0.04 1.69 1.45 1nshA9 LYS 62 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.59 1nshA9 LYS 62 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1nshA9 LYS 62 HE3 -0.09 -0.06 -0.06 -0.04 2.99 2.74 1nshA9 LEU 63 H -0.08 0.19 -1.00 -0.55 8.37 6.94 1nshA9 LEU 63 HA -0.15 -0.04 0.28 -0.75 4.35 3.69 1nshA9 LEU 63 HB2 -0.08 0.03 0.24 -0.04 1.64 1.79 1nshA9 LEU 63 HB3 -0.07 0.04 0.03 -0.04 1.64 1.60 1nshA9 LEU 63 HG -0.07 -0.10 0.02 -0.04 1.64 1.45 1nshA9 LEU 63 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1nshA9 LEU 63 HD23 -0.18 -0.04 0.00 -0.04 0.89 0.64 1nshA9 ASP 64 H -0.08 0.22 -0.68 -0.55 8.40 7.31 1nshA9 ASP 64 HA -0.08 0.05 0.34 -0.75 4.63 4.19 1nshA9 ASP 64 HB2 -0.05 -0.04 0.07 -0.04 2.71 2.65 1nshA9 ASP 64 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.67 1nshA9 LEU 65 H -0.14 0.60 0.31 -0.55 8.37 8.60 1nshA9 LEU 65 HA -0.13 0.14 0.64 -0.75 4.35 4.25 1nshA9 LEU 65 HB2 -0.24 0.08 0.19 -0.04 1.64 1.63 1nshA9 LEU 65 HB3 -0.25 -0.17 0.17 -0.04 1.64 1.35 1nshA9 LEU 65 HG -0.35 -0.26 -0.20 -0.04 1.64 0.79 1nshA9 LEU 65 HD13 -0.18 0.01 -0.09 -0.04 0.93 0.63 1nshA9 LEU 65 HD23 -0.20 0.02 -0.23 -0.04 0.89 0.44 1nshA9 ASN 66 H -0.07 0.43 -0.19 -0.55 8.53 8.15 1nshA9 ASN 66 HA -0.04 0.02 0.33 -0.75 4.76 4.31 1nshA9 ASN 66 HB2 -0.06 -0.00 -0.43 -0.04 2.88 2.35 1nshA9 ASN 66 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.88 1nshA9 ASN 66 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.96 1nshA9 ASN 66 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1nshA9 SER 67 H -0.06 0.44 0.41 -0.55 8.46 8.70 1nshA9 SER 67 HA -0.03 -0.04 0.42 -0.75 4.49 4.09 1nshA9 SER 67 HB2 -0.07 0.08 0.23 -0.04 3.95 4.15 1nshA9 SER 67 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.83 1nshA9 ASP 68 H -0.02 0.13 0.21 -0.55 8.40 8.17 1nshA9 ASP 68 HA -0.03 0.17 0.93 -0.75 4.63 4.93 1nshA9 ASP 68 HB2 -0.02 0.04 0.12 -0.04 2.71 2.80 1nshA9 ASP 68 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1nshA9 GLY 69 H -0.02 0.21 0.05 -0.55 8.43 8.13 1nshA9 GLY 69 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 1nshA9 GLY 69 HA3 -0.00 0.23 0.89 -0.51 4.01 4.62 1nshA9 GLN 70 H -0.01 0.22 -0.25 -0.55 8.47 7.89 1nshA9 GLN 70 HA 0.02 0.14 0.80 -0.75 4.36 4.56 1nshA9 GLN 70 HB2 0.02 0.01 -0.15 -0.04 2.15 1.98 1nshA9 GLN 70 HB3 0.04 -0.08 -0.16 -0.04 2.02 1.77 1nshA9 GLN 70 HG2 0.03 0.09 -0.21 -0.04 2.40 2.27 1nshA9 GLN 70 HG3 0.05 0.01 -0.13 -0.04 2.39 2.27 1nshA9 GLN 70 HE21 0.09 0.41 -0.01 -0.04 6.97 7.42 1nshA9 GLN 70 HE22 0.08 -0.08 -0.17 -0.04 7.69 7.48 1nshA9 LEU 71 H 0.05 0.16 -0.20 -0.55 8.37 7.83 1nshA9 LEU 71 HA -0.13 0.21 0.37 -0.75 4.35 4.05 1nshA9 LEU 71 HB2 0.18 -0.12 -0.08 -0.04 1.64 1.58 1nshA9 LEU 71 HB3 0.12 -0.20 0.20 -0.04 1.64 1.72 1nshA9 LEU 71 HG 0.13 -0.22 -0.20 -0.04 1.64 1.32 1nshA9 LEU 71 HD13 -0.19 0.06 -0.17 -0.04 0.93 0.59 1nshA9 LEU 71 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 1nshA9 ASP 72 H -0.77 0.12 0.14 -0.55 8.40 7.33 1nshA9 ASP 72 HA -0.21 0.24 0.41 -0.75 4.63 4.32 1nshA9 ASP 72 HB2 -0.22 0.63 0.52 -0.04 2.71 3.60 1nshA9 ASP 72 HB3 -0.47 -0.20 -0.05 -0.04 2.70 1.94 1nshA9 PHE 73 H -0.07 0.28 0.19 -0.55 8.34 8.20 1nshA9 PHE 73 HA -0.24 0.10 0.39 -0.75 4.62 4.12 1nshA9 PHE 73 HB2 -0.07 0.06 0.11 -0.04 3.15 3.20 1nshA9 PHE 73 HB3 -0.10 0.07 0.21 -0.04 3.06 3.20 1nshA9 PHE 73 HD2 -0.10 0.03 -0.05 -0.04 7.28 7.11 1nshA9 PHE 73 HE2 -0.07 0.05 -0.00 -0.04 7.38 7.32 1nshA9 PHE 73 HZ -0.06 0.06 0.00 -0.04 7.32 7.28 1nshA9 GLN 74 H -1.94 0.16 -0.05 -0.55 8.47 6.10 1nshA9 GLN 74 HA -0.63 0.11 0.62 -0.75 4.36 3.71 1nshA9 GLN 74 HB2 -1.72 0.04 0.07 -0.04 2.15 0.50 1nshA9 GLN 74 HB3 -0.88 0.08 0.03 -0.04 2.02 1.21 1nshA9 GLN 74 HG2 -0.27 0.08 -0.03 -0.04 2.40 2.13 1nshA9 GLN 74 HG3 -0.34 0.05 -0.15 -0.04 2.39 1.91 1nshA9 GLN 74 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 1nshA9 GLN 74 HE22 -0.17 0.01 -0.00 -0.04 7.69 7.48 1nshA9 GLU 75 H -0.82 0.03 -0.31 -0.55 8.60 6.95 1nshA9 GLU 75 HA -0.42 0.16 0.26 -0.75 4.29 3.54 1nshA9 GLU 75 HB2 -0.66 -0.08 -0.11 -0.04 2.09 1.20 1nshA9 GLU 75 HB3 -0.60 -0.12 -0.06 -0.04 1.99 1.17 1nshA9 GLU 75 HG2 -0.27 -0.04 0.08 -0.04 2.34 2.07 1nshA9 GLU 75 HG3 -0.30 0.07 0.11 -0.04 2.34 2.18 1nshA9 PHE 76 H -1.08 0.32 -0.71 -0.55 8.34 6.32 1nshA9 PHE 76 HA -0.55 0.09 0.59 -0.75 4.62 4.00 1nshA9 PHE 76 HB2 -0.24 0.08 0.09 -0.04 3.15 3.04 1nshA9 PHE 76 HB3 0.10 -0.02 0.05 -0.04 3.06 3.14 1nshA9 PHE 76 HD2 -0.82 0.06 0.04 -0.04 7.28 6.52 1nshA9 PHE 76 HE2 -0.40 -0.16 -0.12 -0.04 7.38 6.65 1nshA9 PHE 76 HZ -0.04 0.00 -0.31 -0.04 7.32 6.92 1nshA9 LEU 77 H -0.12 0.29 0.11 -0.55 8.37 8.10 1nshA9 LEU 77 HA 0.06 0.02 0.45 -0.75 4.35 4.13 1nshA9 LEU 77 HB2 -0.08 0.03 0.23 -0.04 1.64 1.78 1nshA9 LEU 77 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 1nshA9 LEU 77 HG 0.14 0.02 0.03 -0.04 1.64 1.79 1nshA9 LEU 77 HD13 0.12 0.00 -0.01 -0.04 0.93 1.01 1nshA9 LEU 77 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 1nshA9 ASN 78 H -0.23 1.09 -0.16 -0.55 8.53 8.68 1nshA9 ASN 78 HA -0.09 0.03 0.41 -0.75 4.76 4.35 1nshA9 ASN 78 HB2 -0.16 -0.04 -0.06 -0.04 2.88 2.58 1nshA9 ASN 78 HB3 -0.26 0.11 -0.18 -0.04 2.79 2.42 1nshA9 ASN 78 HD21 -0.10 0.07 -0.18 -0.04 7.03 6.78 1nshA9 ASN 78 HD22 -0.09 -0.07 -0.08 -0.04 7.74 7.46 1nshA9 LEU 79 H -0.23 0.23 -0.48 -0.55 8.37 7.34 1nshA9 LEU 79 HA -0.13 0.03 0.42 -0.75 4.35 3.92 1nshA9 LEU 79 HB2 -0.63 0.15 0.37 -0.04 1.64 1.49 1nshA9 LEU 79 HB3 -0.60 -0.06 0.02 -0.04 1.64 0.96 1nshA9 LEU 79 HG -0.26 -0.11 -0.08 -0.04 1.64 1.15 1nshA9 LEU 79 HD13 -0.23 0.03 -0.08 -0.04 0.93 0.61 1nshA9 LEU 79 HD23 -0.78 -0.05 -0.02 -0.04 0.89 0.00 1nshA9 ILE 80 H 0.03 0.65 0.05 -0.55 8.25 8.43 1nshA9 ILE 80 HA 0.15 0.08 0.50 -0.75 4.18 4.16 1nshA9 ILE 80 HB 0.38 0.02 0.08 -0.04 1.89 2.33 1nshA9 ILE 80 HG12 0.05 -0.01 0.05 -0.04 1.49 1.55 1nshA9 ILE 80 HG13 0.10 0.01 -0.02 -0.04 1.21 1.26 1nshA9 ILE 80 HG23 0.11 0.02 -0.02 -0.04 0.93 1.01 1nshA9 ILE 80 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 1nshA9 GLY 81 H 0.03 0.41 -0.14 -0.55 8.43 8.19 1nshA9 GLY 81 HA2 0.04 -0.06 0.37 -0.51 4.01 3.85 1nshA9 GLY 81 HA3 0.02 0.21 0.36 -0.51 4.01 4.09 1nshA9 GLY 82 H 0.00 0.50 -0.39 -0.55 8.43 8.00 1nshA9 GLY 82 HA2 0.03 -0.03 0.29 -0.51 4.01 3.80 1nshA9 GLY 82 HA3 0.01 0.18 0.21 -0.51 4.01 3.90 1nshA9 LEU 83 H 0.06 0.32 -0.56 -0.55 8.37 7.65 1nshA9 LEU 83 HA 0.13 0.01 0.37 -0.75 4.35 4.10 1nshA9 LEU 83 HB2 0.05 0.05 0.09 -0.04 1.64 1.78 1nshA9 LEU 83 HB3 0.14 -0.10 -0.02 -0.04 1.64 1.62 1nshA9 LEU 83 HG 0.08 0.13 0.34 -0.04 1.64 2.15 1nshA9 LEU 83 HD13 0.05 -0.05 -0.02 -0.04 0.93 0.87 1nshA9 LEU 83 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1nshA9 ALA 84 H 0.11 0.58 -0.04 -0.55 8.40 8.50 1nshA9 ALA 84 HA 0.38 -0.08 0.41 -0.75 4.34 4.30 1nshA9 ALA 84 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1nshA9 VAL 85 H 0.12 0.46 -0.53 -0.55 8.24 7.75 1nshA9 VAL 85 HA 0.18 -0.01 0.59 -0.75 4.13 4.13 1nshA9 VAL 85 HB 0.14 0.05 -0.05 -0.04 2.12 2.22 1nshA9 VAL 85 HG13 0.30 -0.03 -0.04 -0.04 0.97 1.16 1nshA9 VAL 85 HG23 0.09 0.03 -0.01 -0.04 0.95 1.01 1nshA9 ALA 86 H 0.14 0.38 -0.24 -0.55 8.40 8.13 1nshA9 ALA 86 HA 0.08 0.14 0.88 -0.75 4.34 4.69 1nshA9 ALA 86 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 1nshA9 CYS 87 H 0.18 0.04 -0.15 -0.55 8.50 8.01 1nshA9 CYS 87 HA 0.02 0.13 0.74 -0.75 4.58 4.72 1nshA9 CYS 87 HB2 0.37 0.11 -0.09 -0.04 2.97 3.32 1nshA9 CYS 87 HB3 0.27 -0.07 -0.11 -0.04 2.97 3.02 1nshA9 HIS 88 H 0.30 0.08 0.19 -0.55 8.41 8.43 1nshA9 HIS 88 HA 0.10 0.13 0.64 -0.75 4.63 4.74 1nshA9 HIS 88 HB2 0.15 -0.01 0.29 -0.04 3.26 3.65 1nshA9 HIS 88 HB3 0.10 -0.01 0.11 -0.04 3.20 3.36 1nshA9 HIS 88 HD2 0.35 -0.03 -0.07 -0.04 6.97 7.18 1nshA9 HIS 88 HE1 0.15 0.01 0.00 -0.04 7.75 7.86 1nshA9 GLU 89 H 0.23 0.12 0.13 -0.55 8.60 8.53 1nshA9 GLU 89 HA 0.07 -0.05 0.47 -0.75 4.29 4.02 1nshA9 GLU 89 HB2 0.07 0.02 0.11 -0.04 2.09 2.26 1nshA9 GLU 89 HB3 0.08 0.00 0.20 -0.04 1.99 2.23 1nshA9 GLU 89 HG2 0.03 0.03 -0.19 -0.04 2.34 2.16 1nshA9 GLU 89 HG3 0.03 -0.01 -0.11 -0.04 2.34 2.21 1nshA9 SER 90 H 0.07 -0.10 0.19 -0.55 8.46 8.08 1nshA9 SER 90 HA -0.01 0.10 0.47 -0.75 4.49 4.29 1nshA9 SER 90 HB2 0.08 0.01 -0.05 -0.04 3.95 3.94 1nshA9 SER 90 HB3 0.05 0.06 0.05 -0.04 3.93 4.05 1nshA9 PHE 91 H 0.18 0.17 0.26 -0.55 8.34 8.39 1nshA9 PHE 91 HA 0.02 0.25 0.95 -0.75 4.62 5.09 1nshA9 PHE 91 HB2 0.03 -0.01 0.16 -0.04 3.15 3.29 1nshA9 PHE 91 HB3 0.03 0.11 0.04 -0.04 3.06 3.20 1nshA9 PHE 91 HD2 0.02 -0.00 0.01 -0.04 7.28 7.26 1nshA9 PHE 91 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 1nshA9 PHE 91 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 1nshA9 VAL 92 H 0.18 0.20 0.16 -0.55 8.24 8.24 1nshA9 VAL 92 HA 0.10 0.22 0.44 -0.75 4.13 4.13 1nshA9 VAL 92 HB 0.08 0.03 -0.07 -0.04 2.12 2.12 1nshA9 VAL 92 HG13 0.07 -0.04 -0.38 -0.04 0.97 0.59 1nshA9 VAL 92 HG23 0.02 0.01 -0.06 -0.04 0.95 0.89 1nshA9 LYS 93 H 0.08 -0.13 -0.20 -0.55 8.42 7.61 1nshA9 LYS 93 HA 0.03 0.27 0.77 -0.75 4.32 4.63 1nshA9 LYS 93 HB2 0.04 0.09 -0.17 -0.04 1.87 1.79 1nshA9 LYS 93 HB3 0.04 -0.07 -0.07 -0.04 1.79 1.64 1nshA9 LYS 93 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 1nshA9 LYS 93 HG3 0.01 0.01 -0.05 -0.04 1.46 1.38 1nshA9 LYS 93 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 1nshA9 LYS 93 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1nshA9 LYS 93 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1nshA9 LYS 93 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1nshA9 ALA 94 H 0.05 -0.07 -0.51 -0.55 8.40 7.32 1nshA9 ALA 94 HA -0.00 0.14 0.58 -0.75 4.34 4.31 1nshA9 ALA 94 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.33 1nshA9 ALA 95 H 0.05 0.04 -0.90 -0.55 8.40 7.04 1nshA9 ALA 95 HA 0.04 0.00 0.30 -0.75 4.34 3.92 1nshA9 ALA 95 HB3 0.09 0.05 0.00 -0.04 1.41 1.52 1nshA9 PRO 96 HA 0.03 0.17 0.39 -0.51 4.44 4.53 1nshA9 PRO 96 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 1nshA9 PRO 96 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1nshA9 PRO 96 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1nshA9 PRO 96 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 1nshA9 PRO 96 HD2 0.02 0.09 0.06 -0.04 3.68 3.81 1nshA9 PRO 96 HD3 0.03 0.09 -0.14 -0.04 3.65 3.58 1nshA9 PRO 97 HA 0.02 0.12 0.46 -0.51 4.44 4.53 1nshA9 PRO 97 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 1nshA9 PRO 97 HB3 0.01 0.00 0.05 -0.04 2.02 2.05 1nshA9 PRO 97 HG2 0.02 0.05 -0.12 -0.04 2.03 1.94 1nshA9 PRO 97 HG3 0.02 0.02 -0.01 -0.04 2.03 2.01 1nshA9 PRO 97 HD2 0.03 0.02 -0.15 -0.04 3.68 3.53 1nshA9 PRO 97 HD3 0.02 0.10 0.09 -0.04 3.65 3.82 1nshA9 GLN 98 H 0.04 0.24 -0.82 -0.55 8.47 7.38 1nshA9 GLN 98 HA 0.04 0.08 0.83 -0.75 4.36 4.55 1nshA9 GLN 98 HB2 0.05 -0.08 0.05 -0.04 2.15 2.13 1nshA9 GLN 98 HB3 0.08 0.05 0.17 -0.04 2.02 2.27 1nshA9 GLN 98 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 1nshA9 GLN 98 HG3 0.05 -0.01 0.00 -0.04 2.39 2.39 1nshA9 GLN 98 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1nshA9 GLN 98 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 1nshA9 LYS 99 H 0.04 0.20 -0.16 -0.55 8.42 7.94 1nshA9 LYS 99 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1nshA9 LYS 99 HB2 0.01 -0.09 0.03 -0.04 1.87 1.77 1nshA9 LYS 99 HB3 0.03 0.28 0.12 -0.04 1.79 2.18 1nshA9 LYS 99 HG2 0.03 0.20 -0.16 -0.04 1.46 1.49 1nshA9 LYS 99 HG3 0.03 -0.08 -0.17 -0.04 1.46 1.19 1nshA9 LYS 99 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1nshA9 LYS 99 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1nshA9 LYS 99 HE2 0.01 -0.07 0.02 -0.04 2.99 2.90 1nshA9 LYS 99 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nshA9 ARG 100 H 0.05 0.29 0.14 -0.55 8.46 8.39 1nshA9 ARG 100 HA 0.06 0.12 0.70 -0.75 4.34 4.46 1nshA9 ARG 100 HB2 0.05 -0.03 -0.17 -0.04 1.90 1.70 1nshA9 ARG 100 HB3 0.08 0.01 -0.08 -0.04 1.80 1.77 1nshA9 ARG 100 HG2 0.06 -0.07 0.07 -0.04 1.67 1.68 1nshA9 ARG 100 HG3 0.04 0.13 0.17 -0.04 1.67 1.96 1nshA9 ARG 100 HD2 0.03 0.07 -0.01 -0.04 3.22 3.27 1nshA9 ARG 100 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1nshA9 PHE 101 H 0.14 0.13 0.06 -0.55 8.34 8.11 1nshA9 PHE 101 HA -0.01 0.05 0.20 -0.75 4.62 4.11 1nshA9 PHE 101 HB2 -0.00 -0.04 -0.15 -0.04 3.15 2.92 1nshA9 PHE 101 HB3 -0.01 0.22 0.06 -0.04 3.06 3.30 1nshA9 PHE 101 HD2 -0.01 0.01 0.04 -0.04 7.28 7.28 1nshA9 PHE 101 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.34 1nshA9 PHE 101 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27