============================================================================= 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 12 0.840 8.779 -12.995 -12.549 -99.200 -91.000 PHE 19 1.000 -0.075 -5.550 -1.678 -99.200 -91.000 TRP 33 1.040 -1.051 2.412 0.926 -99.200 -91.000 TRP6 33 1.020 -1.713 0.140 1.273 -99.200 -91.000 HIS 46 0.900 6.025 2.072 -5.256 -99.200 -91.000 TYR 53 0.840 -16.164 5.682 4.950 -99.200 -91.000 PHE 57 1.000 2.035 0.194 -3.724 -99.200 -91.000 TYR 70 0.840 6.422 -1.978 -0.113 -99.200 -91.000 PHE 85 1.000 1.303 -4.282 2.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tnnA12 ARG 1 H -0.02 0.00 0.10 -0.55 8.46 7.99 1tnnA12 ARG 1 HA -0.02 0.02 0.08 -0.75 4.34 3.66 1tnnA12 ARG 1 HB2 0.00 -0.12 -0.04 -0.04 1.90 1.71 1tnnA12 ARG 1 HB3 0.00 0.08 0.05 -0.04 1.80 1.89 1tnnA12 ARG 1 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1tnnA12 ARG 1 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 1tnnA12 ARG 1 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1tnnA12 ARG 1 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1tnnA12 ILE 2 H -0.03 0.08 0.10 -0.55 8.25 7.84 1tnnA12 ILE 2 HA -0.03 0.11 0.47 -0.75 4.18 3.97 1tnnA12 ILE 2 HB -0.02 0.26 -0.01 -0.04 1.89 2.09 1tnnA12 ILE 2 HG12 -0.05 -0.12 -0.21 -0.04 1.49 1.07 1tnnA12 ILE 2 HG13 -0.04 0.08 -0.01 -0.04 1.21 1.19 1tnnA12 ILE 2 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.80 1tnnA12 ILE 2 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1tnnA12 LEU 3 H 0.01 0.26 0.04 -0.55 8.37 8.13 1tnnA12 LEU 3 HA 0.02 0.10 0.36 -0.75 4.35 4.08 1tnnA12 LEU 3 HB2 0.05 -0.02 -0.12 -0.04 1.64 1.51 1tnnA12 LEU 3 HB3 0.04 0.03 -0.04 -0.04 1.64 1.64 1tnnA12 LEU 3 HG 0.04 -0.09 -0.54 -0.04 1.64 1.01 1tnnA12 LEU 3 HD13 0.13 0.10 -0.29 -0.04 0.93 0.83 1tnnA12 LEU 3 HD23 0.04 -0.05 -0.18 -0.04 0.89 0.65 1tnnA12 THR 4 H 0.02 0.22 0.03 -0.55 8.28 8.00 1tnnA12 THR 4 HA 0.02 0.15 0.63 -0.75 4.39 4.44 1tnnA12 THR 4 HB 0.04 -0.11 -0.02 -0.04 4.32 4.19 1tnnA12 THR 4 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1tnnA12 LYS 5 H 0.03 0.17 0.16 -0.55 8.42 8.21 1tnnA12 LYS 5 HA 0.01 0.07 0.83 -0.75 4.32 4.48 1tnnA12 LYS 5 HB2 0.04 0.05 0.15 -0.04 1.87 2.08 1tnnA12 LYS 5 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 1tnnA12 LYS 5 HG2 0.03 -0.04 0.14 -0.04 1.46 1.55 1tnnA12 LYS 5 HG3 0.04 0.02 -0.07 -0.04 1.46 1.41 1tnnA12 LYS 5 HD2 0.06 0.13 0.03 -0.04 1.69 1.87 1tnnA12 LYS 5 HD3 0.04 -0.03 0.07 -0.04 1.68 1.72 1tnnA12 LYS 5 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1tnnA12 LYS 5 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1tnnA12 PRO 6 HA 0.05 0.15 0.42 -0.51 4.44 4.56 1tnnA12 PRO 6 HB2 -0.59 0.10 -0.04 -0.04 2.28 1.71 1tnnA12 PRO 6 HB3 0.03 -0.14 -0.04 -0.04 2.02 1.83 1tnnA12 PRO 6 HG2 -0.59 0.09 -0.07 -0.04 2.03 1.42 1tnnA12 PRO 6 HG3 -0.05 -0.06 -0.03 -0.04 2.03 1.85 1tnnA12 PRO 6 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1tnnA12 PRO 6 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 1tnnA12 ARG 7 H 0.14 0.06 0.13 -0.55 8.46 8.24 1tnnA12 ARG 7 HA 0.11 0.15 0.46 -0.75 4.34 4.30 1tnnA12 ARG 7 HB2 0.11 -0.04 0.24 -0.04 1.90 2.17 1tnnA12 ARG 7 HB3 0.09 0.06 0.16 -0.04 1.80 2.06 1tnnA12 ARG 7 HG2 0.32 -0.12 -0.15 -0.04 1.67 1.68 1tnnA12 ARG 7 HG3 0.09 0.06 -0.02 -0.04 1.67 1.76 1tnnA12 ARG 7 HD2 0.07 0.03 0.09 -0.04 3.22 3.37 1tnnA12 ARG 7 HD3 0.08 0.00 0.07 -0.04 3.22 3.34 1tnnA12 SER 8 H 0.18 0.25 0.22 -0.55 8.46 8.55 1tnnA12 SER 8 HA 0.57 0.05 0.63 -0.75 4.49 4.98 1tnnA12 SER 8 HB2 0.16 0.05 0.00 -0.04 3.95 4.13 1tnnA12 SER 8 HB3 0.25 -0.16 0.23 -0.04 3.93 4.22 1tnnA12 MET 9 H 0.25 0.60 0.35 -0.55 8.47 9.12 1tnnA12 MET 9 HA 0.07 0.08 0.40 -0.75 4.52 4.33 1tnnA12 MET 9 HB2 0.01 -0.10 0.05 -0.04 2.15 2.06 1tnnA12 MET 9 HB3 0.03 0.27 0.19 -0.04 2.03 2.48 1tnnA12 MET 9 HG2 0.06 -0.17 -0.64 -0.04 2.63 1.84 1tnnA12 MET 9 HG3 -0.06 -0.07 -0.32 -0.04 2.56 2.07 1tnnA12 MET 9 HE3 -0.70 -0.07 -0.22 -0.04 2.10 1.07 1tnnA12 THR 10 H 0.04 0.25 0.08 -0.55 8.28 8.09 1tnnA12 THR 10 HA 0.05 -0.01 0.86 -0.75 4.39 4.53 1tnnA12 THR 10 HB 0.04 0.03 0.14 -0.04 4.32 4.49 1tnnA12 THR 10 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1tnnA12 VAL 11 H 0.03 0.45 0.02 -0.55 8.24 8.19 1tnnA12 VAL 11 HA 0.09 0.25 0.78 -0.75 4.13 4.50 1tnnA12 VAL 11 HB 0.01 -0.25 0.08 -0.04 2.12 1.93 1tnnA12 VAL 11 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.66 1tnnA12 VAL 11 HG23 -0.02 0.08 -0.08 -0.04 0.95 0.89 1tnnA12 TYR 12 H 0.19 0.03 0.05 -0.55 8.29 8.00 1tnnA12 TYR 12 HA -0.01 0.09 0.84 -0.75 4.56 4.72 1tnnA12 TYR 12 HB2 -0.03 -0.05 0.17 -0.04 3.06 3.12 1tnnA12 TYR 12 HB3 -0.02 0.14 0.11 -0.04 2.98 3.17 1tnnA12 TYR 12 HD2 -0.01 -0.05 -0.25 -0.04 7.15 6.80 1tnnA12 TYR 12 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1tnnA12 GLU 13 H 0.14 0.14 0.00 -0.55 8.60 8.34 1tnnA12 GLU 13 HA 0.02 0.12 0.58 -0.75 4.29 4.25 1tnnA12 GLU 13 HB2 0.06 0.00 -0.35 -0.04 2.09 1.76 1tnnA12 GLU 13 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1tnnA12 GLU 13 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1tnnA12 GLU 13 HG3 0.01 0.00 0.01 -0.04 2.34 2.33 1tnnA12 GLY 14 H -0.02 0.18 0.05 -0.55 8.43 8.10 1tnnA12 GLY 14 HA2 -0.07 0.42 0.55 -0.51 4.01 4.40 1tnnA12 GLY 14 HA3 -0.02 -0.12 0.54 -0.51 4.01 3.90 1tnnA12 GLU 15 H -0.03 -0.11 -0.20 -0.55 8.60 7.72 1tnnA12 GLU 15 HA -0.04 0.33 0.84 -0.75 4.29 4.67 1tnnA12 GLU 15 HB2 0.03 -0.38 -0.01 -0.04 2.09 1.70 1tnnA12 GLU 15 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 1tnnA12 GLU 15 HG2 -0.00 0.20 -0.06 -0.04 2.34 2.44 1tnnA12 GLU 15 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1tnnA12 SER 16 H -0.09 -0.04 -0.08 -0.55 8.46 7.71 1tnnA12 SER 16 HA -0.09 0.15 0.29 -0.75 4.49 4.08 1tnnA12 SER 16 HB2 -0.07 -0.12 -0.68 -0.04 3.95 3.03 1tnnA12 SER 16 HB3 -0.10 -0.04 -0.18 -0.04 3.93 3.56 1tnnA12 ALA 17 H -0.15 -0.10 0.06 -0.55 8.40 7.66 1tnnA12 ALA 17 HA -0.40 0.01 0.26 -0.75 4.34 3.46 1tnnA12 ALA 17 HB3 -0.30 -0.00 0.11 -0.04 1.41 1.18 1tnnA12 ARG 18 H -0.48 0.13 0.10 -0.55 8.46 7.65 1tnnA12 ARG 18 HA -0.31 0.10 0.86 -0.75 4.34 4.23 1tnnA12 ARG 18 HB2 -0.18 0.22 -0.10 -0.04 1.90 1.80 1tnnA12 ARG 18 HB3 -0.16 -0.04 0.17 -0.04 1.80 1.73 1tnnA12 ARG 18 HG2 -0.10 0.02 -0.09 -0.04 1.67 1.46 1tnnA12 ARG 18 HG3 -0.14 -0.01 -0.01 -0.04 1.67 1.47 1tnnA12 ARG 18 HD2 -0.09 0.02 -0.06 -0.04 3.22 3.04 1tnnA12 ARG 18 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1tnnA12 PHE 19 H -0.36 0.50 0.16 -0.55 8.34 8.08 1tnnA12 PHE 19 HA -0.19 0.12 0.63 -0.75 4.62 4.42 1tnnA12 PHE 19 HB2 -0.55 0.12 0.19 -0.04 3.15 2.87 1tnnA12 PHE 19 HB3 -0.49 -0.05 0.02 -0.04 3.06 2.50 1tnnA12 PHE 19 HD2 -0.35 -0.01 -0.06 -0.04 7.28 6.82 1tnnA12 PHE 19 HE2 0.16 0.05 -0.39 -0.04 7.38 7.16 1tnnA12 PHE 19 HZ 0.32 -0.08 -0.25 -0.04 7.32 7.27 1tnnA12 SER 20 H 0.16 0.09 0.06 -0.55 8.46 8.22 1tnnA12 SER 20 HA 0.12 0.16 0.78 -0.75 4.49 4.80 1tnnA12 SER 20 HB2 0.06 0.04 0.01 -0.04 3.95 4.02 1tnnA12 SER 20 HB3 0.03 0.11 0.04 -0.04 3.93 4.07 1tnnA12 CYS 21 H 0.36 0.28 0.23 -0.55 8.50 8.82 1tnnA12 CYS 21 HA 0.11 0.22 0.70 -0.75 4.58 4.85 1tnnA12 CYS 21 HB2 0.03 0.20 0.27 -0.04 2.97 3.43 1tnnA12 CYS 21 HB3 0.19 -0.11 0.05 -0.04 2.97 3.06 1tnnA12 ASP 22 H 0.05 0.50 0.33 -0.55 8.40 8.73 1tnnA12 ASP 22 HA 0.08 0.19 1.08 -0.75 4.63 5.22 1tnnA12 ASP 22 HB2 0.06 0.07 -0.15 -0.04 2.71 2.66 1tnnA12 ASP 22 HB3 0.05 -0.13 0.08 -0.04 2.70 2.66 1tnnA12 THR 23 H 0.06 0.73 0.32 -0.55 8.28 8.84 1tnnA12 THR 23 HA -0.01 -0.20 0.94 -0.75 4.39 4.37 1tnnA12 THR 23 HB -0.04 -0.04 -0.22 -0.04 4.32 3.97 1tnnA12 THR 23 HG23 -0.08 0.13 -0.14 -0.04 1.22 1.08 1tnnA12 ASP 24 H 0.00 -0.23 0.05 -0.55 8.40 7.68 1tnnA12 ASP 24 HA 0.16 0.11 0.35 -0.75 4.63 4.50 1tnnA12 ASP 24 HB2 0.06 0.04 0.13 -0.04 2.71 2.91 1tnnA12 ASP 24 HB3 0.03 -0.01 0.06 -0.04 2.70 2.75 1tnnA12 GLY 25 H 0.13 0.21 0.12 -0.55 8.43 8.35 1tnnA12 GLY 25 HA2 -0.28 0.14 0.83 -0.51 4.01 4.20 1tnnA12 GLY 25 HA3 -0.25 0.10 0.39 -0.51 4.01 3.73 1tnnA12 GLU 26 H -0.07 0.20 -0.13 -0.55 8.60 8.05 1tnnA12 GLU 26 HA 0.02 0.14 0.49 -0.75 4.29 4.20 1tnnA12 GLU 26 HB2 0.01 0.04 -0.51 -0.04 2.09 1.60 1tnnA12 GLU 26 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1tnnA12 GLU 26 HG2 0.02 0.03 0.11 -0.04 2.34 2.46 1tnnA12 GLU 26 HG3 0.01 0.00 0.03 -0.04 2.34 2.35 1tnnA12 PRO 27 HA 0.00 0.05 0.14 -0.51 4.44 4.12 1tnnA12 PRO 27 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1tnnA12 PRO 27 HB3 0.02 0.03 0.03 -0.04 2.02 2.05 1tnnA12 PRO 27 HG2 -0.01 0.08 0.14 -0.04 2.03 2.20 1tnnA12 PRO 27 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1tnnA12 PRO 27 HD2 -0.02 0.08 0.24 -0.04 3.68 3.93 1tnnA12 PRO 27 HD3 -0.01 0.17 0.37 -0.04 3.65 4.14 1tnnA12 VAL 28 H -0.15 -0.09 0.12 -0.55 8.24 7.57 1tnnA12 VAL 28 HA -0.46 0.17 0.53 -0.75 4.13 3.61 1tnnA12 VAL 28 HB -0.09 0.14 -0.08 -0.04 2.12 2.04 1tnnA12 VAL 28 HG13 -0.16 0.04 0.02 -0.04 0.97 0.84 1tnnA12 VAL 28 HG23 -0.20 -0.04 -0.06 -0.04 0.95 0.61 1tnnA12 PRO 29 HA -0.07 -0.04 0.33 -0.51 4.44 4.14 1tnnA12 PRO 29 HB2 -0.08 0.11 0.11 -0.04 2.28 2.38 1tnnA12 PRO 29 HB3 -0.07 -0.14 0.01 -0.04 2.02 1.77 1tnnA12 PRO 29 HG2 -0.11 0.07 -0.12 -0.04 2.03 1.82 1tnnA12 PRO 29 HG3 -0.09 -0.15 -0.18 -0.04 2.03 1.57 1tnnA12 PRO 29 HD2 -0.30 0.33 0.24 -0.04 3.68 3.92 1tnnA12 PRO 29 HD3 -0.16 -0.23 -0.11 -0.04 3.65 3.11 1tnnA12 THR 30 H -0.06 0.38 0.06 -0.55 8.28 8.11 1tnnA12 THR 30 HA -0.03 0.26 0.80 -0.75 4.39 4.66 1tnnA12 THR 30 HB -0.03 0.07 -0.12 -0.04 4.32 4.19 1tnnA12 THR 30 HG23 -0.05 -0.02 -0.05 -0.04 1.22 1.06 1tnnA12 VAL 31 H -0.03 0.27 0.18 -0.55 8.24 8.10 1tnnA12 VAL 31 HA -0.17 0.05 0.47 -0.75 4.13 3.73 1tnnA12 VAL 31 HB -0.02 0.22 -0.64 -0.04 2.12 1.64 1tnnA12 VAL 31 HG13 0.17 -0.03 -0.16 -0.04 0.97 0.91 1tnnA12 VAL 31 HG23 -0.38 -0.05 -0.14 -0.04 0.95 0.34 1tnnA12 THR 32 H -0.31 0.15 -0.14 -0.55 8.28 7.43 1tnnA12 THR 32 HA -0.02 0.13 0.81 -0.75 4.39 4.56 1tnnA12 THR 32 HB -0.10 -0.03 0.31 -0.04 4.32 4.46 1tnnA12 THR 32 HG23 -0.02 0.01 0.05 -0.04 1.22 1.21 1tnnA12 TRP 33 H 0.14 0.10 -0.00 -0.55 7.97 7.66 1tnnA12 TRP 33 HA 0.04 0.12 0.50 -0.75 4.62 4.53 1tnnA12 TRP 33 HB2 -0.21 -0.14 0.09 -0.04 3.23 2.93 1tnnA12 TRP 33 HB3 -0.12 0.04 0.01 -0.04 3.23 3.12 1tnnA12 TRP 33 HD1 -0.06 0.03 -0.10 -0.04 7.22 7.05 1tnnA12 TRP 33 HE1 0.02 0.05 -0.24 -0.04 10.20 10.00 1tnnA12 TRP 33 HE3 0.44 0.00 -0.16 -0.04 7.59 7.84 1tnnA12 TRP 33 HZ2 0.02 0.06 -0.28 -0.04 7.44 7.20 1tnnA12 TRP 33 HZ3 -0.81 0.05 -0.14 -0.04 7.13 6.20 1tnnA12 TRP 33 HH2 -0.18 0.01 -0.09 -0.04 7.19 6.89 1tnnA12 LEU 34 H 0.22 0.34 0.37 -0.55 8.37 8.76 1tnnA12 LEU 34 HA 0.10 -0.13 0.42 -0.75 4.35 3.98 1tnnA12 LEU 34 HB2 0.06 -0.11 -0.09 -0.04 1.64 1.45 1tnnA12 LEU 34 HB3 0.04 0.06 0.31 -0.04 1.64 2.01 1tnnA12 LEU 34 HG 0.02 0.06 -0.20 -0.04 1.64 1.47 1tnnA12 LEU 34 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1tnnA12 LEU 34 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1tnnA12 ARG 35 H 0.26 -0.07 0.16 -0.55 8.46 8.25 1tnnA12 ARG 35 HA 0.07 0.21 0.81 -0.75 4.34 4.67 1tnnA12 ARG 35 HB2 0.04 0.22 0.22 -0.04 1.90 2.34 1tnnA12 ARG 35 HB3 0.17 -0.23 0.27 -0.04 1.80 1.97 1tnnA12 ARG 35 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.49 1tnnA12 ARG 35 HG3 -0.07 0.15 0.12 -0.04 1.67 1.84 1tnnA12 ARG 35 HD2 -0.23 0.08 -0.11 -0.04 3.22 2.91 1tnnA12 ARG 35 HD3 -0.05 -0.09 -0.03 -0.04 3.22 3.00 1tnnA12 LYS 36 H 0.08 0.06 0.18 -0.55 8.42 8.18 1tnnA12 LYS 36 HA 0.01 0.20 0.57 -0.75 4.32 4.36 1tnnA12 LYS 36 HB2 0.02 0.07 0.05 -0.04 1.87 1.96 1tnnA12 LYS 36 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 1tnnA12 LYS 36 HG2 0.07 -0.38 0.10 -0.04 1.46 1.21 1tnnA12 LYS 36 HG3 0.03 0.10 -0.21 -0.04 1.46 1.34 1tnnA12 LYS 36 HD2 0.04 0.05 -0.06 -0.04 1.69 1.68 1tnnA12 LYS 36 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1tnnA12 LYS 36 HE2 0.07 -0.12 0.08 -0.04 2.99 2.98 1tnnA12 LYS 36 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 1tnnA12 GLY 37 H 0.07 -0.27 -0.03 -0.55 8.43 7.66 1tnnA12 GLY 37 HA2 0.03 -0.00 0.21 -0.51 4.01 3.74 1tnnA12 GLY 37 HA3 0.02 0.31 0.86 -0.51 4.01 4.69 1tnnA12 GLN 38 H 0.07 -0.11 0.14 -0.55 8.47 8.02 1tnnA12 GLN 38 HA 0.00 0.30 0.82 -0.75 4.36 4.73 1tnnA12 GLN 38 HB2 0.07 -0.06 -0.01 -0.04 2.15 2.10 1tnnA12 GLN 38 HB3 0.08 -0.04 0.05 -0.04 2.02 2.06 1tnnA12 GLN 38 HG2 -0.01 0.07 0.15 -0.04 2.40 2.56 1tnnA12 GLN 38 HG3 0.03 0.01 0.04 -0.04 2.39 2.44 1tnnA12 GLN 38 HE21 -0.22 -0.04 0.06 -0.04 6.97 6.73 1tnnA12 GLN 38 HE22 -0.14 0.10 0.16 -0.04 7.69 7.76 1tnnA12 VAL 39 H -0.00 0.03 -0.25 -0.55 8.24 7.47 1tnnA12 VAL 39 HA -0.01 0.26 0.42 -0.75 4.13 4.04 1tnnA12 VAL 39 HB -0.04 -0.03 0.04 -0.04 2.12 2.06 1tnnA12 VAL 39 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1tnnA12 VAL 39 HG23 -0.07 0.05 -0.25 -0.04 0.95 0.64 1tnnA12 LEU 40 H -0.07 0.29 -0.17 -0.55 8.37 7.87 1tnnA12 LEU 40 HA -0.38 0.15 0.32 -0.75 4.35 3.69 1tnnA12 LEU 40 HB2 -0.39 -0.09 -0.04 -0.04 1.64 1.08 1tnnA12 LEU 40 HB3 -1.97 -0.05 -0.03 -0.04 1.64 -0.45 1tnnA12 LEU 40 HG -0.56 0.11 -0.04 -0.04 1.64 1.12 1tnnA12 LEU 40 HD13 -0.17 0.04 -0.38 -0.04 0.93 0.38 1tnnA12 LEU 40 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 1tnnA12 SER 41 H -0.12 0.01 -0.49 -0.55 8.46 7.31 1tnnA12 SER 41 HA -0.15 -0.10 0.24 -0.75 4.49 3.72 1tnnA12 SER 41 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 1tnnA12 SER 41 HB3 0.03 -0.07 0.05 -0.04 3.93 3.89 1tnnA12 THR 42 H -0.14 -0.07 0.32 -0.55 8.28 7.85 1tnnA12 THR 42 HA 0.03 0.06 0.17 -0.75 4.39 3.89 1tnnA12 THR 42 HB 0.00 0.07 0.11 -0.04 4.32 4.46 1tnnA12 THR 42 HG23 -0.01 -0.07 -0.15 -0.04 1.22 0.95 1tnnA12 SER 43 H -0.28 0.09 -0.08 -0.55 8.46 7.64 1tnnA12 SER 43 HA -0.13 0.21 0.54 -0.75 4.49 4.36 1tnnA12 SER 43 HB2 -0.75 -0.12 0.15 -0.04 3.95 3.20 1tnnA12 SER 43 HB3 -0.30 -0.04 0.24 -0.04 3.93 3.80 1tnnA12 ALA 44 H -0.04 0.53 -0.16 -0.55 8.40 8.19 1tnnA12 ALA 44 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1tnnA12 ALA 44 HB3 -0.01 0.04 0.00 -0.04 1.41 1.41 1tnnA12 ARG 45 H 0.04 -0.18 -0.73 -0.55 8.46 7.03 1tnnA12 ARG 45 HA 0.09 0.09 0.48 -0.75 4.34 4.25 1tnnA12 ARG 45 HB2 0.13 0.11 -0.35 -0.04 1.90 1.75 1tnnA12 ARG 45 HB3 0.30 -0.09 -0.15 -0.04 1.80 1.82 1tnnA12 ARG 45 HG2 0.09 0.20 0.14 -0.04 1.67 2.05 1tnnA12 ARG 45 HG3 0.07 0.26 0.26 -0.04 1.67 2.21 1tnnA12 ARG 45 HD2 0.11 -0.07 -0.04 -0.04 3.22 3.18 1tnnA12 ARG 45 HD3 0.08 -0.08 0.01 -0.04 3.22 3.19 1tnnA12 HIS 46 H 0.24 -0.06 0.02 -0.55 8.41 8.06 1tnnA12 HIS 46 HA 0.18 0.06 0.56 -0.75 4.63 4.67 1tnnA12 HIS 46 HB2 -0.07 -0.19 0.28 -0.04 3.26 3.24 1tnnA12 HIS 46 HB3 0.17 -0.11 0.19 -0.04 3.20 3.40 1tnnA12 HIS 46 HD2 0.09 -0.03 -0.13 -0.04 6.97 6.86 1tnnA12 HIS 46 HE1 0.09 0.01 0.01 -0.04 7.75 7.82 1tnnA12 GLN 47 H 0.31 0.22 0.16 -0.55 8.47 8.62 1tnnA12 GLN 47 HA 0.07 0.21 0.86 -0.75 4.36 4.74 1tnnA12 GLN 47 HB2 0.05 0.07 -0.05 -0.04 2.15 2.18 1tnnA12 GLN 47 HB3 0.05 0.16 0.26 -0.04 2.02 2.44 1tnnA12 GLN 47 HG2 0.01 -0.07 0.17 -0.04 2.40 2.47 1tnnA12 GLN 47 HG3 0.03 0.08 0.15 -0.04 2.39 2.61 1tnnA12 GLN 47 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1tnnA12 GLN 47 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1tnnA12 VAL 48 H 0.05 -0.04 0.03 -0.55 8.24 7.73 1tnnA12 VAL 48 HA 0.06 -0.10 0.60 -0.75 4.13 3.94 1tnnA12 VAL 48 HB -0.10 -0.04 0.12 -0.04 2.12 2.06 1tnnA12 VAL 48 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.79 1tnnA12 VAL 48 HG23 -0.64 -0.03 -0.27 -0.04 0.95 -0.03 1tnnA12 THR 49 H -0.01 0.26 0.20 -0.55 8.28 8.19 1tnnA12 THR 49 HA 0.03 0.03 0.47 -0.75 4.39 4.16 1tnnA12 THR 49 HB 0.02 0.28 -0.02 -0.04 4.32 4.56 1tnnA12 THR 49 HG23 0.02 0.05 -0.00 -0.04 1.22 1.24 1tnnA12 THR 50 H 0.06 0.15 0.15 -0.55 8.28 8.10 1tnnA12 THR 50 HA 0.12 0.04 0.96 -0.75 4.39 4.76 1tnnA12 THR 50 HB 0.07 0.05 0.03 -0.04 4.32 4.43 1tnnA12 THR 50 HG23 0.10 0.05 -0.09 -0.04 1.22 1.23 1tnnA12 THR 51 H 0.07 0.70 0.37 -0.55 8.28 8.87 1tnnA12 THR 51 HA 0.04 0.07 0.49 -0.75 4.39 4.24 1tnnA12 THR 51 HB 0.05 -0.06 -0.02 -0.04 4.32 4.24 1tnnA12 THR 51 HG23 0.03 -0.01 0.05 -0.04 1.22 1.26 1tnnA12 LYS 52 H 0.06 0.11 0.14 -0.55 8.42 8.16 1tnnA12 LYS 52 HA 0.13 0.04 0.35 -0.75 4.32 4.08 1tnnA12 LYS 52 HB2 0.13 -0.03 0.19 -0.04 1.87 2.12 1tnnA12 LYS 52 HB3 0.08 0.03 0.05 -0.04 1.79 1.90 1tnnA12 LYS 52 HG2 0.07 -0.08 -0.71 -0.04 1.46 0.70 1tnnA12 LYS 52 HG3 0.11 0.07 0.05 -0.04 1.46 1.65 1tnnA12 LYS 52 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1tnnA12 LYS 52 HD3 0.06 0.01 -0.07 -0.04 1.68 1.64 1tnnA12 LYS 52 HE2 0.06 0.04 -0.16 -0.04 2.99 2.90 1tnnA12 LYS 52 HE3 0.06 0.01 -0.10 -0.04 2.99 2.92 1tnnA12 TYR 53 H 0.24 0.07 0.19 -0.55 8.29 8.23 1tnnA12 TYR 53 HA 0.02 0.22 0.84 -0.75 4.56 4.88 1tnnA12 TYR 53 HB2 0.02 -0.08 0.15 -0.04 3.06 3.11 1tnnA12 TYR 53 HB3 0.02 -0.01 0.26 -0.04 2.98 3.20 1tnnA12 TYR 53 HD2 0.01 -0.04 -0.12 -0.04 7.15 6.97 1tnnA12 TYR 53 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.71 1tnnA12 LYS 54 H 0.09 0.66 -0.01 -0.55 8.42 8.61 1tnnA12 LYS 54 HA 0.08 -0.06 0.79 -0.75 4.32 4.38 1tnnA12 LYS 54 HB2 0.09 -0.07 -0.06 -0.04 1.87 1.80 1tnnA12 LYS 54 HB3 0.10 0.21 0.16 -0.04 1.79 2.22 1tnnA12 LYS 54 HG2 0.10 0.00 0.22 -0.04 1.46 1.75 1tnnA12 LYS 54 HG3 0.13 -0.17 -0.54 -0.04 1.46 0.84 1tnnA12 LYS 54 HD2 0.07 0.10 -0.10 -0.04 1.69 1.72 1tnnA12 LYS 54 HD3 0.07 -0.04 -0.07 -0.04 1.68 1.59 1tnnA12 LYS 54 HE2 0.07 -0.07 -0.10 -0.04 2.99 2.86 1tnnA12 LYS 54 HE3 0.06 0.01 -0.09 -0.04 2.99 2.92 1tnnA12 SER 55 H 0.16 0.52 0.21 -0.55 8.46 8.80 1tnnA12 SER 55 HA 0.16 0.16 0.96 -0.75 4.49 5.01 1tnnA12 SER 55 HB2 0.18 0.08 -0.34 -0.04 3.95 3.84 1tnnA12 SER 55 HB3 0.48 -0.11 -0.13 -0.04 3.93 4.13 1tnnA12 THR 56 H 0.13 0.50 0.14 -0.55 8.28 8.50 1tnnA12 THR 56 HA 0.03 -0.01 0.71 -0.75 4.39 4.36 1tnnA12 THR 56 HB -0.01 0.21 0.08 -0.04 4.32 4.56 1tnnA12 THR 56 HG23 0.07 0.02 -0.23 -0.04 1.22 1.03 1tnnA12 PHE 57 H -0.26 0.24 -0.10 -0.55 8.34 7.66 1tnnA12 PHE 57 HA -0.37 0.08 0.96 -0.75 4.62 4.54 1tnnA12 PHE 57 HB2 -1.56 -0.02 -0.15 -0.04 3.15 1.38 1tnnA12 PHE 57 HB3 -1.04 -0.03 0.04 -0.04 3.06 1.99 1tnnA12 PHE 57 HD2 -0.22 -0.01 -0.21 -0.04 7.28 6.80 1tnnA12 PHE 57 HE2 -0.25 -0.00 -0.13 -0.04 7.38 6.96 1tnnA12 PHE 57 HZ -0.62 0.08 -0.04 -0.04 7.32 6.70 1tnnA12 GLU 58 H 0.16 0.35 -0.26 -0.55 8.60 8.31 1tnnA12 GLU 58 HA -0.27 0.18 0.81 -0.75 4.29 4.26 1tnnA12 GLU 58 HB2 -0.04 0.09 0.03 -0.04 2.09 2.14 1tnnA12 GLU 58 HB3 -0.02 -0.02 0.19 -0.04 1.99 2.10 1tnnA12 GLU 58 HG2 -0.15 0.11 0.03 -0.04 2.34 2.29 1tnnA12 GLU 58 HG3 -0.07 0.02 -0.04 -0.04 2.34 2.20 1tnnA12 ILE 59 H -0.60 0.30 0.01 -0.55 8.25 7.41 1tnnA12 ILE 59 HA -0.21 -0.01 0.43 -0.75 4.18 3.64 1tnnA12 ILE 59 HB -0.34 -0.06 0.21 -0.04 1.89 1.66 1tnnA12 ILE 59 HG12 -2.21 -0.07 -0.16 -0.04 1.49 -1.00 1tnnA12 ILE 59 HG13 -0.77 -0.01 -0.04 -0.04 1.21 0.35 1tnnA12 ILE 59 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1tnnA12 ILE 59 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 1tnnA12 SER 60 H 0.01 0.25 0.35 -0.55 8.46 8.52 1tnnA12 SER 60 HA -0.04 0.02 0.90 -0.75 4.49 4.62 1tnnA12 SER 60 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 1tnnA12 SER 60 HB3 -0.02 -0.00 -0.04 -0.04 3.93 3.82 1tnnA12 SER 61 H 0.00 0.16 0.10 -0.55 8.46 8.17 1tnnA12 SER 61 HA 0.02 0.04 0.25 -0.75 4.49 4.05 1tnnA12 SER 61 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1tnnA12 SER 61 HB3 0.03 -0.07 -0.32 -0.04 3.93 3.53 1tnnA12 VAL 62 H 0.00 -0.13 -0.56 -0.55 8.24 7.00 1tnnA12 VAL 62 HA 0.07 0.09 0.29 -0.75 4.13 3.83 1tnnA12 VAL 62 HB -0.06 -0.02 -0.17 -0.04 2.12 1.83 1tnnA12 VAL 62 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 1tnnA12 VAL 62 HG23 0.06 0.04 -0.10 -0.04 0.95 0.91 1tnnA12 GLN 63 H 0.10 0.07 0.06 -0.55 8.47 8.15 1tnnA12 GLN 63 HA 0.03 0.27 0.79 -0.75 4.36 4.69 1tnnA12 GLN 63 HB2 0.06 -0.02 0.04 -0.04 2.15 2.19 1tnnA12 GLN 63 HB3 0.04 -0.09 0.14 -0.04 2.02 2.07 1tnnA12 GLN 63 HG2 0.06 0.13 -0.26 -0.04 2.40 2.30 1tnnA12 GLN 63 HG3 0.05 0.03 -0.04 -0.04 2.39 2.39 1tnnA12 GLN 63 HE21 0.04 0.29 -0.26 -0.04 6.97 6.99 1tnnA12 GLN 63 HE22 0.03 -0.07 -0.13 -0.04 7.69 7.47 1tnnA12 ALA 64 H 0.03 0.25 0.07 -0.55 8.40 8.20 1tnnA12 ALA 64 HA 0.02 0.08 0.59 -0.75 4.34 4.28 1tnnA12 ALA 64 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1tnnA12 SER 65 H 0.07 0.14 -0.79 -0.55 8.46 7.33 1tnnA12 SER 65 HA 0.05 0.20 0.73 -0.75 4.49 4.71 1tnnA12 SER 65 HB2 0.07 0.04 0.09 -0.04 3.95 4.10 1tnnA12 SER 65 HB3 0.05 0.06 0.11 -0.04 3.93 4.10 1tnnA12 ASP 66 H 0.09 -0.05 -0.04 -0.55 8.40 7.85 1tnnA12 ASP 66 HA 0.26 0.17 0.73 -0.75 4.63 5.03 1tnnA12 ASP 66 HB2 0.20 -0.02 0.01 -0.04 2.71 2.86 1tnnA12 ASP 66 HB3 0.45 0.04 0.03 -0.04 2.70 3.18 1tnnA12 GLU 67 H 0.06 -0.11 0.10 -0.55 8.60 8.11 1tnnA12 GLU 67 HA -0.03 -0.06 0.35 -0.75 4.29 3.79 1tnnA12 GLU 67 HB2 -0.08 -0.07 0.09 -0.04 2.09 1.98 1tnnA12 GLU 67 HB3 -0.03 -0.02 -0.15 -0.04 1.99 1.75 1tnnA12 GLU 67 HG2 -0.06 0.00 -0.47 -0.04 2.34 1.77 1tnnA12 GLU 67 HG3 -0.32 0.12 -0.31 -0.04 2.34 1.78 1tnnA12 GLY 68 H -0.13 0.01 0.01 -0.55 8.43 7.78 1tnnA12 GLY 68 HA2 -0.15 0.47 0.64 -0.51 4.01 4.46 1tnnA12 GLY 68 HA3 -0.08 -0.14 -0.17 -0.51 4.01 3.11 1tnnA12 ASN 69 H -0.16 0.06 0.11 -0.55 8.53 8.00 1tnnA12 ASN 69 HA -0.19 0.25 0.70 -0.75 4.76 4.77 1tnnA12 ASN 69 HB2 -0.17 -0.02 0.14 -0.04 2.88 2.80 1tnnA12 ASN 69 HB3 -0.12 0.10 0.15 -0.04 2.79 2.89 1tnnA12 ASN 69 HD21 -0.06 0.04 0.06 -0.04 7.03 7.03 1tnnA12 ASN 69 HD22 -0.11 -0.03 0.05 -0.04 7.74 7.61 1tnnA12 TYR 70 H -0.57 0.02 0.06 -0.55 8.29 7.25 1tnnA12 TYR 70 HA -0.18 0.07 0.72 -0.75 4.56 4.42 1tnnA12 TYR 70 HB2 -1.22 -0.09 -0.03 -0.04 3.06 1.67 1tnnA12 TYR 70 HB3 -0.14 -0.25 0.06 -0.04 2.98 2.61 1tnnA12 TYR 70 HD2 0.21 -0.20 -0.01 -0.04 7.15 7.11 1tnnA12 TYR 70 HE2 0.20 -0.10 0.05 -0.04 6.85 6.97 1tnnA12 SER 71 H 0.10 -0.01 0.12 -0.55 8.46 8.12 1tnnA12 SER 71 HA 0.08 -0.11 0.53 -0.75 4.49 4.24 1tnnA12 SER 71 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 1tnnA12 SER 71 HB3 -0.02 0.03 0.44 -0.04 3.93 4.33 1tnnA12 VAL 72 H 0.01 0.24 0.07 -0.55 8.24 8.00 1tnnA12 VAL 72 HA -0.46 0.11 0.78 -0.75 4.13 3.81 1tnnA12 VAL 72 HB -2.10 -0.04 -0.06 -0.04 2.12 -0.12 1tnnA12 VAL 72 HG13 -0.42 -0.00 0.12 -0.04 0.97 0.63 1tnnA12 VAL 72 HG23 -1.66 -0.00 -0.27 -0.04 0.95 -1.02 1tnnA12 VAL 73 H -0.21 0.57 0.05 -0.55 8.24 8.11 1tnnA12 VAL 73 HA -0.13 0.16 0.83 -0.75 4.13 4.24 1tnnA12 VAL 73 HB -0.09 0.10 0.26 -0.04 2.12 2.35 1tnnA12 VAL 73 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.82 1tnnA12 VAL 73 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.81 1tnnA12 VAL 74 H -0.15 0.31 -0.05 -0.55 8.24 7.81 1tnnA12 VAL 74 HA -0.14 0.02 0.72 -0.75 4.13 3.98 1tnnA12 VAL 74 HB -0.12 0.25 -0.00 -0.04 2.12 2.21 1tnnA12 VAL 74 HG13 -0.29 -0.01 -0.28 -0.04 0.97 0.35 1tnnA12 VAL 74 HG23 -0.10 -0.02 -0.03 -0.04 0.95 0.75 1tnnA12 GLU 75 H -0.08 0.09 -0.07 -0.55 8.60 8.00 1tnnA12 GLU 75 HA -0.05 0.06 0.71 -0.75 4.29 4.26 1tnnA12 GLU 75 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.97 1tnnA12 GLU 75 HB3 -0.04 0.20 0.22 -0.04 1.99 2.33 1tnnA12 GLU 75 HG2 -0.06 -0.11 -0.38 -0.04 2.34 1.75 1tnnA12 GLU 75 HG3 -0.05 0.03 -0.09 -0.04 2.34 2.19 1tnnA12 ASN 76 H -0.04 0.56 0.16 -0.55 8.53 8.66 1tnnA12 ASN 76 HA -0.05 0.15 0.69 -0.75 4.76 4.81 1tnnA12 ASN 76 HB2 -0.04 0.08 -0.35 -0.04 2.88 2.53 1tnnA12 ASN 76 HB3 -0.03 -0.06 -0.16 -0.04 2.79 2.50 1tnnA12 ASN 76 HD21 -0.02 -0.00 -0.31 -0.04 7.03 6.66 1tnnA12 ASN 76 HD22 -0.02 0.27 -0.09 -0.04 7.74 7.86 1tnnA12 SER 77 H -0.03 0.23 -0.03 -0.55 8.46 8.08 1tnnA12 SER 77 HA -0.02 0.06 0.34 -0.75 4.49 4.11 1tnnA12 SER 77 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1tnnA12 SER 77 HB3 -0.02 0.05 0.15 -0.04 3.93 4.07 1tnnA12 GLU 78 H -0.02 -0.10 -0.80 -0.55 8.60 7.14 1tnnA12 GLU 78 HA -0.01 0.15 0.55 -0.75 4.29 4.23 1tnnA12 GLU 78 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1tnnA12 GLU 78 HB3 -0.01 0.12 -0.19 -0.04 1.99 1.87 1tnnA12 GLU 78 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 1tnnA12 GLU 78 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.28 1tnnA12 GLY 79 H -0.02 0.41 0.07 -0.55 8.43 8.35 1tnnA12 GLY 79 HA2 -0.02 0.16 0.50 -0.51 4.01 4.15 1tnnA12 GLY 79 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 1tnnA12 LYS 80 H -0.02 0.27 0.14 -0.55 8.42 8.24 1tnnA12 LYS 80 HA -0.04 0.01 0.71 -0.75 4.32 4.25 1tnnA12 LYS 80 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.81 1tnnA12 LYS 80 HB3 -0.03 0.08 -0.25 -0.04 1.79 1.55 1tnnA12 LYS 80 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.34 1tnnA12 LYS 80 HG3 -0.02 -0.07 0.15 -0.04 1.46 1.47 1tnnA12 LYS 80 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1tnnA12 LYS 80 HD3 -0.03 0.05 -0.39 -0.04 1.68 1.28 1tnnA12 LYS 80 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1tnnA12 LYS 80 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 1tnnA12 GLN 81 H -0.06 0.39 0.13 -0.55 8.47 8.39 1tnnA12 GLN 81 HA -0.04 0.18 0.78 -0.75 4.36 4.52 1tnnA12 GLN 81 HB2 -0.06 0.06 0.05 -0.04 2.15 2.15 1tnnA12 GLN 81 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.01 1tnnA12 GLN 81 HG2 -0.04 -0.19 -0.64 -0.04 2.40 1.50 1tnnA12 GLN 81 HG3 -0.03 -0.06 -0.13 -0.04 2.39 2.12 1tnnA12 GLN 81 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1tnnA12 GLN 81 HE22 -0.02 0.01 0.06 -0.04 7.69 7.70 1tnnA12 GLU 82 H -0.05 0.28 0.22 -0.55 8.60 8.51 1tnnA12 GLU 82 HA -0.12 0.19 0.77 -0.75 4.29 4.38 1tnnA12 GLU 82 HB2 -0.06 0.03 -0.07 -0.04 2.09 1.96 1tnnA12 GLU 82 HB3 -0.06 0.14 -0.15 -0.04 1.99 1.87 1tnnA12 GLU 82 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 1tnnA12 GLU 82 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.12 1tnnA12 ALA 83 H -0.10 0.27 0.19 -0.55 8.40 8.22 1tnnA12 ALA 83 HA -0.00 0.22 0.84 -0.75 4.34 4.65 1tnnA12 ALA 83 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.38 1tnnA12 GLU 84 H 0.11 0.26 0.24 -0.55 8.60 8.67 1tnnA12 GLU 84 HA 0.06 0.12 1.06 -0.75 4.29 4.78 1tnnA12 GLU 84 HB2 -0.02 0.10 0.10 -0.04 2.09 2.23 1tnnA12 GLU 84 HB3 0.01 0.03 -0.20 -0.04 1.99 1.79 1tnnA12 GLU 84 HG2 0.04 -0.09 0.07 -0.04 2.34 2.32 1tnnA12 GLU 84 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 1tnnA12 PHE 85 H -0.39 0.64 0.22 -0.55 8.34 8.26 1tnnA12 PHE 85 HA 0.03 0.13 0.51 -0.75 4.62 4.54 1tnnA12 PHE 85 HB2 -0.01 -0.02 0.16 -0.04 3.15 3.24 1tnnA12 PHE 85 HB3 -0.03 0.28 -0.17 -0.04 3.06 3.09 1tnnA12 PHE 85 HD2 -0.15 -0.06 -0.37 -0.04 7.28 6.66 1tnnA12 PHE 85 HE2 0.08 -0.05 -0.20 -0.04 7.38 7.16 1tnnA12 PHE 85 HZ 0.55 -0.07 -0.15 -0.04 7.32 7.61 1tnnA12 THR 86 H 0.34 0.22 0.12 -0.55 8.28 8.41 1tnnA12 THR 86 HA -0.12 -0.00 0.33 -0.75 4.39 3.85 1tnnA12 THR 86 HB -0.05 -0.16 0.18 -0.04 4.32 4.25 1tnnA12 THR 86 HG23 0.00 0.09 -0.30 -0.04 1.22 0.97 1tnnA12 LEU 87 H 0.11 0.21 -0.18 -0.55 8.37 7.96 1tnnA12 LEU 87 HA 0.22 0.44 0.97 -0.75 4.35 5.22 1tnnA12 LEU 87 HB2 0.82 -0.03 -0.10 -0.04 1.64 2.28 1tnnA12 LEU 87 HB3 0.63 0.07 0.15 -0.04 1.64 2.45 1tnnA12 LEU 87 HG 0.12 0.07 -0.13 -0.04 1.64 1.66 1tnnA12 LEU 87 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1tnnA12 LEU 87 HD23 -0.19 -0.03 -0.06 -0.04 0.89 0.58 1tnnA12 THR 88 H 0.06 0.38 0.23 -0.55 8.28 8.40 1tnnA12 THR 88 HA -0.00 0.01 0.44 -0.75 4.39 4.09 1tnnA12 THR 88 HB -0.00 0.15 0.06 -0.04 4.32 4.49 1tnnA12 THR 88 HG23 -0.03 -0.05 0.15 -0.04 1.22 1.25 1tnnA12 ILE 89 H -0.01 0.10 0.20 -0.55 8.25 7.98 1tnnA12 ILE 89 HA -0.00 0.28 0.63 -0.75 4.18 4.33 1tnnA12 ILE 89 HB -0.02 0.19 -0.03 -0.04 1.89 1.99 1tnnA12 ILE 89 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.38 1tnnA12 ILE 89 HG13 0.01 0.25 -0.06 -0.04 1.21 1.36 1tnnA12 ILE 89 HG23 0.02 0.02 -0.34 -0.04 0.93 0.58 1tnnA12 ILE 89 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1tnnA12 GLN 90 H -0.16 0.31 0.30 -0.55 8.47 8.37 1tnnA12 GLN 90 HA -0.23 0.12 0.82 -0.75 4.36 4.32 1tnnA12 GLN 90 HB2 -0.84 0.05 0.01 -0.04 2.15 1.33 1tnnA12 GLN 90 HB3 -1.18 -0.07 0.25 -0.04 2.02 0.98 1tnnA12 GLN 90 HG2 -1.21 -0.02 0.02 -0.04 2.40 1.15 1tnnA12 GLN 90 HG3 -0.47 0.05 -0.02 -0.04 2.39 1.91 1tnnA12 GLN 90 HE21 -0.16 0.01 -0.13 -0.04 6.97 6.66 1tnnA12 GLN 90 HE22 -0.10 -0.02 -0.02 -0.04 7.69 7.50 1tnnA12 LYS 91 H -0.10 0.20 -0.16 -0.55 8.42 7.81 1tnnA12 LYS 91 HA -0.05 0.02 0.14 -0.75 4.32 3.68 1tnnA12 LYS 91 HB2 -0.10 0.23 -0.22 -0.04 1.87 1.73 1tnnA12 LYS 91 HB3 -0.05 0.00 0.04 -0.04 1.79 1.75 1tnnA12 LYS 91 HG2 -0.08 -0.06 -0.08 -0.04 1.46 1.19 1tnnA12 LYS 91 HG3 -0.08 0.03 -0.13 -0.04 1.46 1.24 1tnnA12 LYS 91 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1tnnA12 LYS 91 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1tnnA12 LYS 91 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 1tnnA12 LYS 91 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89