============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -11.770 31.801 -11.418 -99.200 -91.000 TRP6 6 1.020 -12.601 30.705 -13.303 -99.200 -91.000 TRP 42 1.040 1.343 13.857 20.933 -99.200 -91.000 TRP6 42 1.020 1.630 11.645 20.148 -99.200 -91.000 PHE 53 1.000 -8.465 5.118 6.766 -99.200 -91.000 TYR 59 0.840 0.323 17.901 18.819 -99.200 -91.000 HIS 69 0.900 -11.206 36.256 10.405 -99.200 -91.000 PHE 99 1.000 -23.697 26.975 -5.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iziA1 PRO 1 HA 0.03 -0.08 0.15 -0.51 4.44 4.03 1iziA1 PRO 1 HB2 0.02 0.03 -0.11 -0.04 2.28 2.17 1iziA1 PRO 1 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1iziA1 PRO 1 HG2 0.01 -0.02 -0.10 -0.04 2.03 1.87 1iziA1 PRO 1 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.99 1iziA1 PRO 1 HD2 0.04 0.03 0.03 -0.04 3.68 3.74 1iziA1 PRO 1 HD3 0.08 0.00 0.04 -0.04 3.65 3.73 1iziA1 GLN 2 H 0.02 0.18 0.11 -0.55 8.47 8.24 1iziA1 GLN 2 HA 0.02 0.20 0.87 -0.75 4.36 4.69 1iziA1 GLN 2 HB2 0.02 0.05 0.02 -0.04 2.15 2.20 1iziA1 GLN 2 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 1iziA1 GLN 2 HG2 0.04 -0.02 -0.29 -0.04 2.40 2.09 1iziA1 GLN 2 HG3 0.03 0.05 0.02 -0.04 2.39 2.45 1iziA1 GLN 2 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 1iziA1 GLN 2 HE22 0.05 -0.04 -0.09 -0.04 7.69 7.57 1iziA1 ILE 3 H 0.02 0.27 0.08 -0.55 8.25 8.07 1iziA1 ILE 3 HA 0.03 0.10 0.89 -0.75 4.18 4.44 1iziA1 ILE 3 HB 0.00 -0.00 0.13 -0.04 1.89 1.98 1iziA1 ILE 3 HG12 0.01 -0.04 -0.49 -0.04 1.49 0.93 1iziA1 ILE 3 HG13 -0.00 0.06 -0.13 -0.04 1.21 1.10 1iziA1 ILE 3 HG23 0.01 0.07 0.01 -0.04 0.93 0.98 1iziA1 ILE 3 HD13 0.00 0.01 -0.08 -0.04 0.88 0.76 1iziA1 THR 4 H 0.07 0.12 0.12 -0.55 8.28 8.04 1iziA1 THR 4 HA 0.04 0.17 0.71 -0.75 4.39 4.55 1iziA1 THR 4 HB 0.28 -0.11 0.19 -0.04 4.32 4.64 1iziA1 THR 4 HG23 0.16 0.03 0.01 -0.04 1.22 1.39 1iziA1 LEU 5 H -0.20 0.11 0.15 -0.55 8.37 7.88 1iziA1 LEU 5 HA -0.07 0.39 0.87 -0.75 4.35 4.79 1iziA1 LEU 5 HB2 -0.30 -0.04 0.07 -0.04 1.64 1.34 1iziA1 LEU 5 HB3 -0.19 0.01 0.15 -0.04 1.64 1.57 1iziA1 LEU 5 HG -0.09 -0.01 -0.23 -0.04 1.64 1.27 1iziA1 LEU 5 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 1iziA1 LEU 5 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.79 1iziA1 TRP 6 H 0.07 0.00 -0.07 -0.55 7.97 7.42 1iziA1 TRP 6 HA -0.01 0.09 0.51 -0.75 4.62 4.45 1iziA1 TRP 6 HB2 -0.00 -0.00 0.03 -0.04 3.23 3.21 1iziA1 TRP 6 HB3 -0.01 0.03 0.08 -0.04 3.23 3.29 1iziA1 TRP 6 HD1 -0.00 -0.03 0.05 -0.04 7.22 7.20 1iziA1 TRP 6 HE1 0.00 0.02 0.03 -0.04 10.20 10.21 1iziA1 TRP 6 HE3 -0.01 0.02 0.04 -0.04 7.59 7.61 1iziA1 TRP 6 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 1iziA1 TRP 6 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1iziA1 TRP 6 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 1iziA1 GLN 7 H 0.12 0.08 -0.21 -0.55 8.47 7.91 1iziA1 GLN 7 HA 0.07 0.18 0.86 -0.75 4.36 4.71 1iziA1 GLN 7 HB2 0.06 0.09 -0.09 -0.04 2.15 2.16 1iziA1 GLN 7 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1iziA1 GLN 7 HG2 0.14 -0.16 -0.28 -0.04 2.40 2.05 1iziA1 GLN 7 HG3 0.07 0.01 -0.05 -0.04 2.39 2.38 1iziA1 GLN 7 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.94 1iziA1 GLN 7 HE22 0.13 0.03 -0.24 -0.04 7.69 7.56 1iziA1 ARG 8 H 0.02 0.07 0.09 -0.55 8.46 8.07 1iziA1 ARG 8 HA -0.02 0.12 0.46 -0.75 4.34 4.15 1iziA1 ARG 8 HB2 0.00 -0.05 0.11 -0.04 1.90 1.93 1iziA1 ARG 8 HB3 -0.01 0.01 -0.07 -0.04 1.80 1.69 1iziA1 ARG 8 HG2 -0.02 0.05 0.03 -0.04 1.67 1.69 1iziA1 ARG 8 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 1iziA1 ARG 8 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1iziA1 ARG 8 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1iziA1 PRO 9 HA 0.00 0.16 0.59 -0.51 4.44 4.68 1iziA1 PRO 9 HB2 -0.02 -0.05 0.25 -0.04 2.28 2.42 1iziA1 PRO 9 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 1iziA1 PRO 9 HG2 -0.02 0.03 0.21 -0.04 2.03 2.21 1iziA1 PRO 9 HG3 -0.03 0.04 0.16 -0.04 2.03 2.15 1iziA1 PRO 9 HD2 -0.02 0.01 0.16 -0.04 3.68 3.79 1iziA1 PRO 9 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02 1iziA1 LEU 10 H 0.00 0.46 -0.08 -0.55 8.37 8.20 1iziA1 LEU 10 HA -0.01 0.16 0.59 -0.75 4.35 4.34 1iziA1 LEU 10 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1iziA1 LEU 10 HB3 -0.00 -0.02 -0.12 -0.04 1.64 1.46 1iziA1 LEU 10 HG -0.00 -0.04 -0.19 -0.04 1.64 1.37 1iziA1 LEU 10 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1iziA1 LEU 10 HD23 -0.01 0.00 -0.28 -0.04 0.89 0.56 1iziA1 VAL 11 H -0.01 0.81 0.42 -0.55 8.24 8.91 1iziA1 VAL 11 HA 0.00 0.18 0.93 -0.75 4.13 4.49 1iziA1 VAL 11 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1iziA1 VAL 11 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1iziA1 VAL 11 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1iziA1 THR 12 H 0.01 0.14 0.19 -0.55 8.28 8.06 1iziA1 THR 12 HA -0.00 0.27 0.97 -0.75 4.39 4.87 1iziA1 THR 12 HB 0.01 -0.06 0.19 -0.04 4.32 4.41 1iziA1 THR 12 HG23 0.00 0.02 -0.04 -0.04 1.22 1.17 1iziA1 ILE 13 H -0.00 0.71 0.38 -0.55 8.25 8.79 1iziA1 ILE 13 HA 0.00 0.29 0.94 -0.75 4.18 4.66 1iziA1 ILE 13 HB -0.01 0.04 -0.02 -0.04 1.89 1.86 1iziA1 ILE 13 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.23 1iziA1 ILE 13 HG13 -0.01 -0.03 -0.34 -0.04 1.21 0.79 1iziA1 ILE 13 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.62 1iziA1 ILE 13 HD13 -0.02 -0.00 -0.25 -0.04 0.88 0.56 1iziA1 LYS 14 H 0.00 0.54 0.32 -0.55 8.42 8.73 1iziA1 LYS 14 HA -0.01 0.39 0.94 -0.75 4.32 4.89 1iziA1 LYS 14 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.80 1iziA1 LYS 14 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 1iziA1 LYS 14 HG2 -0.01 0.14 -0.25 -0.04 1.46 1.30 1iziA1 LYS 14 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.29 1iziA1 LYS 14 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 1iziA1 LYS 14 HD3 -0.01 -0.14 -0.23 -0.04 1.68 1.26 1iziA1 LYS 14 HE2 -0.00 0.11 -0.12 -0.04 2.99 2.93 1iziA1 LYS 14 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 1iziA1 ILE 15 H -0.02 0.83 0.23 -0.55 8.25 8.74 1iziA1 ILE 15 HA -0.02 0.17 0.75 -0.75 4.18 4.33 1iziA1 ILE 15 HB -0.03 0.00 -0.15 -0.04 1.89 1.67 1iziA1 ILE 15 HG12 -0.07 0.02 -0.27 -0.04 1.49 1.13 1iziA1 ILE 15 HG13 -0.04 0.11 0.11 -0.04 1.21 1.34 1iziA1 ILE 15 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 1iziA1 ILE 15 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 1iziA1 GLY 16 H -0.03 0.26 0.19 -0.55 8.43 8.30 1iziA1 GLY 16 HA2 -0.03 0.04 0.38 -0.51 4.01 3.89 1iziA1 GLY 16 HA3 -0.05 0.16 0.52 -0.51 4.01 4.13 1iziA1 GLY 17 H -0.02 0.04 -0.35 -0.55 8.43 7.56 1iziA1 GLY 17 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1iziA1 GLY 17 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 1iziA1 GLN 18 H -0.02 0.54 -0.47 -0.55 8.47 7.97 1iziA1 GLN 18 HA -0.01 0.12 0.78 -0.75 4.36 4.49 1iziA1 GLN 18 HB2 -0.03 0.12 0.04 -0.04 2.15 2.24 1iziA1 GLN 18 HB3 -0.02 0.01 -0.00 -0.04 2.02 1.97 1iziA1 GLN 18 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.24 1iziA1 GLN 18 HG3 -0.02 0.13 -0.15 -0.04 2.39 2.30 1iziA1 GLN 18 HE21 -0.04 -0.10 0.06 -0.04 6.97 6.85 1iziA1 GLN 18 HE22 -0.03 0.13 0.07 -0.04 7.69 7.81 1iziA1 LEU 19 H -0.01 0.14 0.20 -0.55 8.37 8.15 1iziA1 LEU 19 HA -0.01 0.28 1.00 -0.75 4.35 4.86 1iziA1 LEU 19 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.74 1iziA1 LEU 19 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1iziA1 LEU 19 HG -0.01 -0.00 0.05 -0.04 1.64 1.64 1iziA1 LEU 19 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1iziA1 LEU 19 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.68 1iziA1 LYS 20 H -0.01 0.73 0.40 -0.55 8.42 8.99 1iziA1 LYS 20 HA -0.01 0.15 0.74 -0.75 4.32 4.44 1iziA1 LYS 20 HB2 -0.02 -0.04 -0.09 -0.04 1.87 1.68 1iziA1 LYS 20 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 1iziA1 LYS 20 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1iziA1 LYS 20 HG3 -0.02 -0.06 -0.73 -0.04 1.46 0.61 1iziA1 LYS 20 HD2 -0.03 -0.02 -0.17 -0.04 1.69 1.42 1iziA1 LYS 20 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 1iziA1 LYS 20 HE2 -0.03 -0.01 -0.13 -0.04 2.99 2.77 1iziA1 LYS 20 HE3 -0.04 0.04 -0.13 -0.04 2.99 2.82 1iziA1 GLU 21 H -0.01 0.20 0.21 -0.55 8.60 8.45 1iziA1 GLU 21 HA -0.01 0.28 0.94 -0.75 4.29 4.75 1iziA1 GLU 21 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.11 1iziA1 GLU 21 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.90 1iziA1 GLU 21 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.19 1iziA1 GLU 21 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.13 1iziA1 ALA 22 H -0.01 0.67 0.33 -0.55 8.40 8.85 1iziA1 ALA 22 HA -0.01 0.15 0.67 -0.75 4.34 4.39 1iziA1 ALA 22 HB3 -0.02 0.00 -0.29 -0.04 1.41 1.07 1iziA1 LEU 23 H -0.02 0.60 0.20 -0.55 8.37 8.60 1iziA1 LEU 23 HA -0.01 0.20 0.57 -0.75 4.35 4.36 1iziA1 LEU 23 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1iziA1 LEU 23 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 1iziA1 LEU 23 HG -0.02 0.05 -0.26 -0.04 1.64 1.36 1iziA1 LEU 23 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1iziA1 LEU 23 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1iziA1 LEU 24 H -0.02 0.80 0.31 -0.55 8.37 8.91 1iziA1 LEU 24 HA -0.02 0.06 0.66 -0.75 4.35 4.29 1iziA1 LEU 24 HB2 -0.02 0.03 0.24 -0.04 1.64 1.85 1iziA1 LEU 24 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 1iziA1 LEU 24 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 1iziA1 LEU 24 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1iziA1 LEU 24 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 1iziA1 ASP 25 H -0.02 0.66 0.22 -0.55 8.40 8.72 1iziA1 ASP 25 HA -0.03 0.13 0.88 -0.75 4.63 4.86 1iziA1 ASP 25 HB2 -0.03 0.05 -0.22 -0.04 2.71 2.48 1iziA1 ASP 25 HB3 -0.02 0.07 0.06 -0.04 2.70 2.77 1iziA1 THR 26 H -0.03 0.26 0.07 -0.55 8.28 8.04 1iziA1 THR 26 HA -0.02 0.09 0.34 -0.75 4.39 4.05 1iziA1 THR 26 HB -0.01 0.02 0.06 -0.04 4.32 4.34 1iziA1 THR 26 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1iziA1 GLY 27 H -0.03 0.04 -0.42 -0.55 8.43 7.47 1iziA1 GLY 27 HA2 -0.03 0.12 0.57 -0.51 4.01 4.17 1iziA1 GLY 27 HA3 -0.03 -0.00 0.22 -0.51 4.01 3.69 1iziA1 ALA 28 H -0.02 0.52 -0.33 -0.55 8.40 8.02 1iziA1 ALA 28 HA -0.03 0.11 0.88 -0.75 4.34 4.54 1iziA1 ALA 28 HB3 -0.03 0.07 0.05 -0.04 1.41 1.46 1iziA1 ASP 29 H -0.03 0.23 0.13 -0.55 8.40 8.18 1iziA1 ASP 29 HA -0.01 0.10 0.58 -0.75 4.63 4.54 1iziA1 ASP 29 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.70 1iziA1 ASP 29 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1iziA1 ASP 30 H -0.02 0.09 -0.11 -0.55 8.40 7.81 1iziA1 ASP 30 HA -0.00 0.12 0.75 -0.75 4.63 4.75 1iziA1 ASP 30 HB2 -0.02 0.02 -0.09 -0.04 2.71 2.58 1iziA1 ASP 30 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.72 1iziA1 THR 31 H -0.00 0.24 0.12 -0.55 8.28 8.09 1iziA1 THR 31 HA -0.01 0.28 0.88 -0.75 4.39 4.79 1iziA1 THR 31 HB 0.00 0.14 0.28 -0.04 4.32 4.70 1iziA1 THR 31 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.19 1iziA1 VAL 32 H -0.02 0.45 0.27 -0.55 8.24 8.40 1iziA1 VAL 32 HA -0.01 0.30 1.14 -0.75 4.13 4.80 1iziA1 VAL 32 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1iziA1 VAL 32 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.65 1iziA1 VAL 32 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.58 1iziA1 LEU 33 H -0.02 0.73 0.35 -0.55 8.37 8.88 1iziA1 LEU 33 HA -0.03 0.03 0.99 -0.75 4.35 4.59 1iziA1 LEU 33 HB2 -0.05 0.08 0.02 -0.04 1.64 1.65 1iziA1 LEU 33 HB3 -0.04 0.05 -0.03 -0.04 1.64 1.58 1iziA1 LEU 33 HG -0.03 -0.03 -0.22 -0.04 1.64 1.31 1iziA1 LEU 33 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.68 1iziA1 LEU 33 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1iziA1 GLU 34 H -0.03 0.05 0.09 -0.55 8.60 8.16 1iziA1 GLU 34 HA -0.03 0.28 0.53 -0.75 4.29 4.32 1iziA1 GLU 35 H -0.03 0.08 0.10 -0.55 8.60 8.20 1iziA1 GLU 35 HA -0.05 0.01 0.40 -0.75 4.29 3.89 1iziA1 GLU 35 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 1iziA1 GLU 35 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.91 1iziA1 GLU 35 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1iziA1 GLU 35 HG3 -0.04 0.00 -0.18 -0.04 2.34 2.09 1iziA1 MET 36 H -0.07 0.38 0.24 -0.55 8.47 8.47 1iziA1 MET 36 HA -0.05 0.01 0.44 -0.75 4.52 4.17 1iziA1 MET 36 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.11 1iziA1 MET 36 HB3 -0.06 0.18 -0.44 -0.04 2.03 1.67 1iziA1 MET 36 HG2 -0.13 -0.03 -0.20 -0.04 2.63 2.22 1iziA1 MET 36 HG3 -0.15 0.12 -0.48 -0.04 2.56 2.01 1iziA1 MET 36 HE3 -0.07 0.02 -0.12 -0.04 2.10 1.88 1iziA1 ASN 37 H -0.05 0.13 0.14 -0.55 8.53 8.20 1iziA1 ASN 37 HA -0.04 0.13 0.71 -0.75 4.76 4.81 1iziA1 ASN 37 HB2 0.00 -0.02 0.03 -0.04 2.88 2.86 1iziA1 ASN 37 HB3 -0.01 0.00 0.05 -0.04 2.79 2.78 1iziA1 ASN 37 HD21 0.05 -0.00 -0.09 -0.04 7.03 6.94 1iziA1 ASN 37 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 1iziA1 LEU 38 H -0.01 0.24 0.09 -0.55 8.37 8.14 1iziA1 LEU 38 HA -0.12 0.17 0.84 -0.75 4.35 4.48 1iziA1 LEU 38 HB2 -1.37 -0.03 -0.11 -0.04 1.64 0.08 1iziA1 LEU 38 HB3 -0.40 0.13 -0.09 -0.04 1.64 1.24 1iziA1 LEU 38 HG -0.40 0.01 -0.57 -0.04 1.64 0.64 1iziA1 LEU 38 HD13 -0.56 -0.01 -0.16 -0.04 0.93 0.16 1iziA1 LEU 38 HD23 -0.16 0.01 0.00 -0.04 0.89 0.70 1iziA1 PRO 39 HA 0.08 -0.03 0.50 -0.51 4.44 4.47 1iziA1 PRO 39 HB2 0.04 0.04 0.08 -0.04 2.28 2.41 1iziA1 PRO 39 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1iziA1 PRO 39 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.11 1iziA1 PRO 39 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1iziA1 PRO 39 HD2 -0.06 0.09 0.26 -0.04 3.68 3.93 1iziA1 PRO 39 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 1iziA1 GLY 40 H 0.14 0.04 0.25 -0.55 8.43 8.31 1iziA1 GLY 40 HA2 0.11 -0.07 0.31 -0.51 4.01 3.84 1iziA1 GLY 40 HA3 0.18 0.21 0.58 -0.51 4.01 4.46 1iziA1 ARG 41 H 0.09 0.07 0.19 -0.55 8.46 8.25 1iziA1 TRP 42 H -0.58 0.23 0.25 -0.55 7.97 7.32 1iziA1 TRP 42 HA -0.21 0.18 0.65 -0.75 4.62 4.49 1iziA1 TRP 42 HB2 -0.42 -0.05 0.05 -0.04 3.23 2.76 1iziA1 TRP 42 HB3 -1.12 0.09 -0.22 -0.04 3.23 1.93 1iziA1 TRP 42 HD1 -0.36 0.16 -0.30 -0.04 7.22 6.68 1iziA1 TRP 42 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.12 1iziA1 TRP 42 HE3 -0.13 0.02 -0.54 -0.04 7.59 6.90 1iziA1 TRP 42 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 1iziA1 TRP 42 HZ3 -0.04 -0.02 -0.09 -0.04 7.13 6.93 1iziA1 TRP 42 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.08 1iziA1 LYS 43 H 0.20 0.44 0.35 -0.55 8.42 8.85 1iziA1 PRO 44 HA 0.23 0.20 0.74 -0.51 4.44 5.11 1iziA1 PRO 44 HB2 0.12 0.00 0.04 -0.04 2.28 2.40 1iziA1 PRO 44 HB3 0.21 0.03 0.15 -0.04 2.02 2.37 1iziA1 PRO 44 HG2 0.10 0.03 0.09 -0.04 2.03 2.21 1iziA1 PRO 44 HG3 0.31 0.04 0.08 -0.04 2.03 2.42 1iziA1 PRO 44 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1iziA1 PRO 44 HD3 -0.01 0.14 0.25 -0.04 3.65 3.98 1iziA1 LYS 45 H 0.08 0.46 0.42 -0.55 8.42 8.83 1iziA1 LYS 45 HA 0.07 0.06 0.44 -0.75 4.32 4.13 1iziA1 MET 46 H 0.09 0.23 0.21 -0.55 8.47 8.45 1iziA1 MET 46 HA 0.11 0.31 1.04 -0.75 4.52 5.22 1iziA1 MET 46 HB2 0.27 -0.03 -0.00 -0.04 2.15 2.35 1iziA1 MET 46 HB3 0.32 0.03 0.00 -0.04 2.03 2.35 1iziA1 MET 46 HG2 0.08 -0.12 -0.36 -0.04 2.63 2.20 1iziA1 MET 46 HG3 0.07 0.01 -0.05 -0.04 2.56 2.55 1iziA1 MET 46 HE3 0.13 0.03 -0.26 -0.04 2.10 1.96 1iziA1 ILE 47 H 0.05 0.63 0.32 -0.55 8.25 8.70 1iziA1 ILE 47 HA -0.12 0.13 0.74 -0.75 4.18 4.17 1iziA1 ILE 47 HB -0.11 0.05 -0.02 -0.04 1.89 1.77 1iziA1 ILE 47 HG12 -0.02 -0.01 -0.24 -0.04 1.49 1.18 1iziA1 ILE 47 HG13 -0.03 0.04 0.04 -0.04 1.21 1.22 1iziA1 ILE 47 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1iziA1 ILE 47 HD13 -0.06 0.00 -0.25 -0.04 0.88 0.53 1iziA1 GLY 48 H -0.43 0.15 0.17 -0.55 8.43 7.77 1iziA1 GLY 48 HA2 -0.58 0.39 1.08 -0.51 4.01 4.38 1iziA1 GLY 48 HA3 -1.05 -0.01 0.27 -0.51 4.01 2.71 1iziA1 GLY 49 H -0.19 0.60 0.21 -0.55 8.43 8.50 1iziA1 GLY 49 HA2 -0.10 0.07 0.28 -0.51 4.01 3.75 1iziA1 GLY 49 HA3 -0.09 0.03 0.49 -0.51 4.01 3.93 1iziA1 ILE 50 H -0.04 0.15 0.16 -0.55 8.25 7.97 1iziA1 ILE 50 HA -0.02 0.04 0.58 -0.75 4.18 4.03 1iziA1 ILE 50 HB -0.03 -0.01 0.19 -0.04 1.89 2.00 1iziA1 ILE 50 HG12 -0.01 0.02 0.04 -0.04 1.49 1.50 1iziA1 ILE 50 HG13 -0.01 -0.00 0.09 -0.04 1.21 1.25 1iziA1 ILE 50 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1iziA1 ILE 50 HD13 -0.02 0.00 0.02 -0.04 0.88 0.84 1iziA1 GLY 51 H 0.00 0.13 0.17 -0.55 8.43 8.18 1iziA1 GLY 51 HA2 0.01 -0.01 0.35 -0.51 4.01 3.86 1iziA1 GLY 51 HA3 0.00 0.20 0.59 -0.51 4.01 4.29 1iziA1 GLY 52 H -0.00 0.36 -0.40 -0.55 8.43 7.84 1iziA1 GLY 52 HA2 0.18 -0.02 0.29 -0.51 4.01 3.94 1iziA1 GLY 52 HA3 0.11 0.25 1.11 -0.51 4.01 4.97 1iziA1 PHE 53 H 0.25 0.18 0.17 -0.55 8.34 8.39 1iziA1 PHE 53 HA -0.00 0.33 0.99 -0.75 4.62 5.19 1iziA1 PHE 53 HB2 0.00 -0.04 0.05 -0.04 3.15 3.12 1iziA1 PHE 53 HB3 0.00 0.02 -0.12 -0.04 3.06 2.93 1iziA1 PHE 53 HD2 0.00 -0.07 -0.22 -0.04 7.28 6.95 1iziA1 PHE 53 HE2 0.00 0.02 -0.14 -0.04 7.38 7.23 1iziA1 PHE 53 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1iziA1 ILE 54 H 0.02 0.66 0.38 -0.55 8.25 8.76 1iziA1 ILE 54 HA 0.07 0.17 0.66 -0.75 4.18 4.33 1iziA1 ILE 54 HB 0.01 0.04 0.08 -0.04 1.89 1.98 1iziA1 ILE 54 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1iziA1 ILE 54 HG13 -0.00 -0.03 -0.42 -0.04 1.21 0.72 1iziA1 ILE 54 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1iziA1 ILE 54 HD13 -0.02 -0.00 -0.33 -0.04 0.88 0.49 1iziA1 LYS 55 H 0.04 0.14 0.17 -0.55 8.42 8.21 1iziA1 VAL 56 H 0.02 0.69 0.33 -0.55 8.24 8.74 1iziA1 VAL 56 HA -0.04 0.27 0.85 -0.75 4.13 4.45 1iziA1 VAL 56 HB -0.01 -0.02 -0.14 -0.04 2.12 1.91 1iziA1 VAL 56 HG13 -0.01 -0.02 -0.49 -0.04 0.97 0.40 1iziA1 VAL 56 HG23 0.02 -0.02 -0.34 -0.04 0.95 0.57 1iziA1 ARG 57 H -0.12 0.78 0.40 -0.55 8.46 8.98 1iziA1 ARG 57 HA -0.12 0.16 0.97 -0.75 4.34 4.60 1iziA1 ARG 57 HB2 -0.49 0.01 0.07 -0.04 1.90 1.45 1iziA1 ARG 57 HB3 -1.50 -0.00 0.02 -0.04 1.80 0.27 1iziA1 ARG 57 HG2 -0.44 -0.06 -0.19 -0.04 1.67 0.94 1iziA1 ARG 57 HG3 -0.33 0.16 0.10 -0.04 1.67 1.56 1iziA1 ARG 57 HD2 -1.74 -0.01 -0.05 -0.04 3.22 1.38 1iziA1 ARG 57 HD3 -0.48 -0.02 -0.04 -0.04 3.22 2.64 1iziA1 GLN 58 H 0.08 0.55 0.27 -0.55 8.47 8.83 1iziA1 GLN 58 HA 0.10 0.15 0.91 -0.75 4.36 4.77 1iziA1 GLN 58 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.07 1iziA1 GLN 58 HB3 0.09 0.16 0.19 -0.04 2.02 2.41 1iziA1 GLN 58 HG2 0.08 -0.06 -0.45 -0.04 2.40 1.93 1iziA1 GLN 58 HG3 0.08 0.01 -0.19 -0.04 2.39 2.25 1iziA1 GLN 58 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.91 1iziA1 GLN 58 HE22 0.05 -0.04 -0.14 -0.04 7.69 7.52 1iziA1 TYR 59 H 0.28 0.65 0.36 -0.55 8.29 9.03 1iziA1 TYR 59 HA 0.14 0.22 1.02 -0.75 4.56 5.19 1iziA1 TYR 59 HB2 0.03 -0.00 0.17 -0.04 3.06 3.22 1iziA1 TYR 59 HB3 0.06 0.10 -0.04 -0.04 2.98 3.07 1iziA1 TYR 59 HD2 0.04 0.13 -0.16 -0.04 7.15 7.12 1iziA1 TYR 59 HE2 -0.09 0.11 -0.14 -0.04 6.85 6.70 1iziA1 ASP 60 H 0.15 0.23 0.18 -0.55 8.40 8.41 1iziA1 ASP 60 HA 0.09 0.08 0.79 -0.75 4.63 4.83 1iziA1 ASP 60 HB2 0.06 0.05 0.05 -0.04 2.71 2.83 1iziA1 ASP 60 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1iziA1 GLN 61 H 0.05 0.04 -0.07 -0.55 8.47 7.94 1iziA1 GLN 61 HA 0.04 -0.02 0.23 -0.75 4.36 3.86 1iziA1 GLN 61 HB2 0.05 0.17 -0.11 -0.04 2.15 2.22 1iziA1 GLN 61 HB3 0.03 -0.01 0.07 -0.04 2.02 2.08 1iziA1 GLN 61 HG2 0.03 0.03 -0.06 -0.04 2.40 2.36 1iziA1 GLN 61 HG3 0.04 -0.19 -0.22 -0.04 2.39 1.98 1iziA1 GLN 61 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.89 1iziA1 GLN 61 HE22 0.06 0.06 -0.24 -0.04 7.69 7.53 1iziA1 ILE 62 H 0.04 0.48 -0.06 -0.55 8.25 8.17 1iziA1 ILE 62 HA 0.02 0.15 0.78 -0.75 4.18 4.39 1iziA1 ILE 62 HB 0.01 0.07 0.01 -0.04 1.89 1.94 1iziA1 ILE 62 HG12 0.09 0.01 -0.32 -0.04 1.49 1.23 1iziA1 ILE 62 HG13 -0.05 -0.03 -0.08 -0.04 1.21 1.02 1iziA1 ILE 62 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1iziA1 ILE 62 HD13 0.04 0.03 -0.11 -0.04 0.88 0.80 1iziA1 LEU 63 H 0.00 0.13 0.20 -0.55 8.37 8.16 1iziA1 LEU 63 HA 0.01 0.26 0.93 -0.75 4.35 4.79 1iziA1 LEU 63 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1iziA1 LEU 63 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 1iziA1 LEU 63 HG 0.00 0.01 -0.41 -0.04 1.64 1.20 1iziA1 LEU 63 HD13 0.01 0.06 -0.05 -0.04 0.93 0.90 1iziA1 LEU 63 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 1iziA1 ILE 64 H 0.01 0.74 0.38 -0.55 8.25 8.83 1iziA1 ILE 64 HA -0.00 0.23 0.82 -0.75 4.18 4.47 1iziA1 ILE 64 HB -0.01 0.07 -0.07 -0.04 1.89 1.84 1iziA1 ILE 64 HG12 0.00 -0.03 -0.27 -0.04 1.49 1.15 1iziA1 ILE 64 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.02 1iziA1 ILE 64 HG23 0.00 -0.00 -0.32 -0.04 0.93 0.57 1iziA1 ILE 64 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.62 1iziA1 GLU 65 H 0.00 0.65 0.30 -0.55 8.60 9.00 1iziA1 GLU 65 HA 0.03 0.32 0.79 -0.75 4.29 4.67 1iziA1 GLU 65 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1iziA1 GLU 65 HB3 0.02 -0.06 -0.07 -0.04 1.99 1.84 1iziA1 GLU 65 HG2 0.01 0.05 -0.16 -0.04 2.34 2.20 1iziA1 GLU 65 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.05 1iziA1 ILE 66 H 0.05 0.91 0.14 -0.55 8.25 8.79 1iziA1 ILE 66 HA 0.01 0.12 0.83 -0.75 4.18 4.39 1iziA1 ILE 66 HB -0.00 0.07 0.09 -0.04 1.89 2.01 1iziA1 ILE 66 HG12 -0.00 -0.02 -0.21 -0.04 1.49 1.21 1iziA1 ILE 66 HG13 0.01 0.02 -0.33 -0.04 1.21 0.86 1iziA1 ILE 66 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.69 1iziA1 ILE 66 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 1iziA1 CYS 67 H 0.02 0.61 0.20 -0.55 8.50 8.79 1iziA1 CYS 67 HA 0.04 0.02 0.33 -0.75 4.58 4.22 1iziA1 CYS 67 HB2 0.01 -0.05 -0.25 -0.04 2.97 2.65 1iziA1 CYS 67 HB3 0.09 0.10 0.19 -0.04 2.97 3.31 1iziA1 GLY 68 H 0.05 0.03 -0.57 -0.55 8.43 7.39 1iziA1 GLY 68 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 1iziA1 GLY 68 HA3 0.03 0.13 0.46 -0.51 4.01 4.12 1iziA1 HIS 69 H 0.22 0.71 -0.28 -0.55 8.41 8.51 1iziA1 HIS 69 HA 0.00 0.12 0.84 -0.75 4.63 4.84 1iziA1 HIS 69 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 1iziA1 HIS 69 HB3 0.00 0.07 -0.02 -0.04 3.20 3.21 1iziA1 HIS 69 HD2 0.00 0.15 -0.09 -0.04 6.97 6.98 1iziA1 HIS 69 HE1 0.00 -0.00 0.04 -0.04 7.75 7.74 1iziA1 LYS 70 H 0.03 0.15 0.15 -0.55 8.42 8.20 1iziA1 LYS 70 HA 0.03 0.15 0.68 -0.75 4.32 4.43 1iziA1 LYS 70 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 1iziA1 LYS 70 HB3 0.02 0.00 -0.11 -0.04 1.79 1.66 1iziA1 LYS 70 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.35 1iziA1 LYS 70 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1iziA1 LYS 70 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.48 1iziA1 LYS 70 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1iziA1 LYS 70 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1iziA1 LYS 70 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1iziA1 VAL 71 H 0.02 0.64 0.46 -0.55 8.24 8.82 1iziA1 VAL 71 HA 0.03 0.14 0.73 -0.75 4.13 4.28 1iziA1 VAL 71 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1iziA1 VAL 71 HG13 0.04 0.03 -0.39 -0.04 0.97 0.61 1iziA1 VAL 71 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1iziA1 ILE 72 H 0.02 0.25 0.18 -0.55 8.25 8.15 1iziA1 ILE 72 HA 0.02 0.38 0.92 -0.75 4.18 4.74 1iziA1 ILE 72 HB 0.02 -0.02 0.05 -0.04 1.89 1.89 1iziA1 ILE 72 HG12 0.02 0.02 -0.24 -0.04 1.49 1.24 1iziA1 ILE 72 HG13 0.01 -0.03 -0.39 -0.04 1.21 0.77 1iziA1 ILE 72 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1iziA1 ILE 72 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1iziA1 GLY 73 H 0.02 0.75 0.29 -0.55 8.43 8.94 1iziA1 GLY 73 HA2 0.02 0.02 0.47 -0.51 4.01 4.01 1iziA1 GLY 73 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 1iziA1 THR 74 H 0.03 0.12 0.18 -0.55 8.28 8.06 1iziA1 THR 74 HA 0.07 0.35 0.84 -0.75 4.39 4.90 1iziA1 THR 74 HB 0.03 -0.06 0.14 -0.04 4.32 4.40 1iziA1 THR 74 HG23 0.06 0.01 -0.18 -0.04 1.22 1.07 1iziA1 VAL 75 H 0.09 0.73 0.40 -0.55 8.24 8.91 1iziA1 VAL 75 HA 0.02 0.09 0.82 -0.75 4.13 4.31 1iziA1 VAL 75 HB -0.00 0.01 0.07 -0.04 2.12 2.16 1iziA1 VAL 75 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 1iziA1 VAL 75 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.64 1iziA1 LEU 76 H 0.02 0.64 0.31 -0.55 8.37 8.78 1iziA1 LEU 76 HA 0.08 0.23 0.96 -0.75 4.35 4.87 1iziA1 LEU 76 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1iziA1 LEU 76 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.48 1iziA1 LEU 76 HG 0.02 0.00 -0.08 -0.04 1.64 1.54 1iziA1 LEU 76 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1iziA1 LEU 76 HD23 0.05 0.00 -0.21 -0.04 0.89 0.70 1iziA1 VAL 77 H 0.03 0.57 0.36 -0.55 8.24 8.65 1iziA1 VAL 77 HA -0.03 0.37 1.06 -0.75 4.13 4.77 1iziA1 VAL 77 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1iziA1 VAL 77 HG13 -0.08 0.11 -0.11 -0.04 0.97 0.86 1iziA1 VAL 77 HG23 -0.12 0.01 -0.32 -0.04 0.95 0.48 1iziA1 GLY 78 H -0.04 0.67 0.26 -0.55 8.43 8.77 1iziA1 GLY 78 HA2 -0.06 0.04 0.56 -0.51 4.01 4.04 1iziA1 GLY 78 HA3 -0.04 0.15 0.31 -0.51 4.01 3.93 1iziA1 PRO 79 HA -0.02 0.09 0.16 -0.51 4.44 4.16 1iziA1 PRO 79 HB2 -0.01 0.03 0.18 -0.04 2.28 2.44 1iziA1 PRO 79 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 1iziA1 PRO 79 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 1iziA1 PRO 79 HG3 -0.00 0.00 0.13 -0.04 2.03 2.12 1iziA1 PRO 79 HD2 -0.02 0.24 0.12 -0.04 3.68 3.99 1iziA1 PRO 79 HD3 -0.02 0.11 0.28 -0.04 3.65 3.98 1iziA1 THR 80 H -0.02 0.32 -0.30 -0.55 8.28 7.73 1iziA1 THR 80 HA -0.02 0.09 0.30 -0.75 4.39 4.01 1iziA1 THR 80 HB -0.03 -0.05 -0.13 -0.04 4.32 4.08 1iziA1 THR 80 HG23 -0.02 0.04 -0.41 -0.04 1.22 0.79 1iziA1 PRO 81 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1iziA1 PRO 81 HB2 -0.01 -0.00 -0.11 -0.04 2.28 2.11 1iziA1 PRO 81 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1iziA1 PRO 81 HG2 -0.02 0.01 0.03 -0.04 2.03 2.02 1iziA1 PRO 81 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 1iziA1 PRO 81 HD2 -0.02 0.07 0.14 -0.04 3.68 3.82 1iziA1 PRO 81 HD3 -0.02 0.16 0.19 -0.04 3.65 3.95 1iziA1 THR 82 H -0.02 0.17 -0.31 -0.55 8.28 7.58 1iziA1 THR 82 HA -0.02 0.09 0.52 -0.75 4.39 4.23 1iziA1 THR 82 HB -0.02 0.02 -0.35 -0.04 4.32 3.93 1iziA1 THR 82 HG23 -0.02 0.02 -0.26 -0.04 1.22 0.91 1iziA1 ASN 83 H -0.02 0.14 0.15 -0.55 8.53 8.26 1iziA1 ASN 83 HA -0.02 0.18 0.73 -0.75 4.76 4.89 1iziA1 ASN 83 HB2 -0.02 0.09 0.38 -0.04 2.88 3.29 1iziA1 ASN 83 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 1iziA1 ASN 83 HD21 -0.02 -0.04 0.08 -0.04 7.03 7.01 1iziA1 ASN 83 HD22 -0.02 0.54 0.23 -0.04 7.74 8.46 1iziA1 VAL 84 H -0.02 0.73 0.39 -0.55 8.24 8.79 1iziA1 VAL 84 HA -0.02 0.16 1.01 -0.75 4.13 4.52 1iziA1 VAL 84 HB -0.02 0.03 0.04 -0.04 2.12 2.12 1iziA1 VAL 84 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.68 1iziA1 VAL 84 HG23 -0.03 0.00 0.08 -0.04 0.95 0.96 1iziA1 ILE 85 H -0.02 0.76 0.22 -0.55 8.25 8.66 1iziA1 ILE 85 HA -0.02 0.04 0.83 -0.75 4.18 4.28 1iziA1 ILE 85 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 1iziA1 ILE 85 HG12 -0.02 0.00 -0.30 -0.04 1.49 1.13 1iziA1 ILE 85 HG13 -0.02 0.03 -0.22 -0.04 1.21 0.96 1iziA1 ILE 85 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.72 1iziA1 ILE 85 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.57 1iziA1 GLY 86 H -0.01 0.02 -0.13 -0.55 8.43 7.77 1iziA1 GLY 86 HA2 -0.02 0.31 0.54 -0.51 4.01 4.34 1iziA1 GLY 86 HA3 -0.01 0.11 -0.19 -0.51 4.01 3.40 1iziA1 ARG 87 H -0.01 0.84 0.21 -0.55 8.46 8.95 1iziA1 ARG 87 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1iziA1 ARG 87 HB2 -0.01 0.05 0.23 -0.04 1.90 2.13 1iziA1 ARG 87 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 1iziA1 ARG 87 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.60 1iziA1 ARG 87 HG3 -0.01 0.19 0.07 -0.04 1.67 1.88 1iziA1 ARG 87 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 1iziA1 ARG 87 HD3 -0.01 0.17 0.07 -0.04 3.22 3.41 1iziA1 ASN 88 H -0.00 0.39 -0.15 -0.55 8.53 8.22 1iziA1 ASN 88 HA 0.00 0.06 0.40 -0.75 4.76 4.46 1iziA1 ASN 88 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 1iziA1 ASN 88 HB3 0.00 0.13 0.20 -0.04 2.79 3.08 1iziA1 ASN 88 HD21 0.01 0.31 0.06 -0.04 7.03 7.37 1iziA1 ASN 88 HD22 0.01 -0.12 0.04 -0.04 7.74 7.63 1iziA1 LEU 89 H -0.01 0.25 -0.36 -0.55 8.37 7.71 1iziA1 LEU 89 HA 0.00 0.19 0.84 -0.75 4.35 4.63 1iziA1 LEU 89 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.55 1iziA1 LEU 89 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1iziA1 LEU 89 HG 0.00 -0.10 -0.11 -0.04 1.64 1.40 1iziA1 LEU 89 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 1iziA1 LEU 89 HD23 0.01 0.03 -0.28 -0.04 0.89 0.60 1iziA1 LEU 90 H -0.01 0.45 -0.04 -0.55 8.37 8.21 1iziA1 LEU 90 HA -0.03 0.05 0.33 -0.75 4.35 3.94 1iziA1 LEU 90 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.56 1iziA1 LEU 90 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 1iziA1 LEU 90 HG -0.02 0.14 -0.35 -0.04 1.64 1.38 1iziA1 LEU 90 HD13 -0.02 -0.02 -0.31 -0.04 0.93 0.53 1iziA1 LEU 90 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1iziA1 THR 91 H -0.01 0.58 -0.11 -0.55 8.28 8.19 1iziA1 THR 91 HA -0.01 0.07 0.37 -0.75 4.39 4.07 1iziA1 THR 91 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1iziA1 THR 91 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 1iziA1 GLN 92 H -0.00 0.18 -0.46 -0.55 8.47 7.65 1iziA1 GLN 92 HA 0.01 0.04 0.19 -0.75 4.36 3.84 1iziA1 GLN 92 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 1iziA1 GLN 92 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 1iziA1 GLN 92 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 1iziA1 GLN 92 HG3 0.01 0.09 0.14 -0.04 2.39 2.58 1iziA1 GLN 92 HE21 0.01 -0.09 0.12 -0.04 6.97 6.97 1iziA1 GLN 92 HE22 0.01 0.61 0.21 -0.04 7.69 8.47 1iziA1 ILE 93 H -0.03 0.33 -0.35 -0.55 8.25 7.65 1iziA1 ILE 93 HA 0.03 0.19 0.94 -0.75 4.18 4.59 1iziA1 ILE 93 HB -0.39 -0.02 0.10 -0.04 1.89 1.54 1iziA1 ILE 93 HG12 -0.08 0.09 0.03 -0.04 1.49 1.49 1iziA1 ILE 93 HG13 -0.14 0.00 -0.41 -0.04 1.21 0.62 1iziA1 ILE 93 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 1iziA1 ILE 93 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 1iziA1 GLY 94 H -0.01 0.44 -0.23 -0.55 8.43 8.08 1iziA1 GLY 94 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 1iziA1 GLY 94 HA3 0.00 0.02 0.39 -0.51 4.01 3.92 1iziA1 CYS 95 H -0.03 0.46 0.01 -0.55 8.50 8.39 1iziA1 CYS 95 HA -0.03 0.13 0.50 -0.75 4.58 4.42 1iziA1 CYS 95 HB2 -0.07 0.03 -0.06 -0.04 2.97 2.84 1iziA1 CYS 95 HB3 -0.03 -0.10 0.03 -0.04 2.97 2.82 1iziA1 THR 96 H -0.01 0.22 0.22 -0.55 8.28 8.17 1iziA1 THR 96 HA 0.00 0.15 0.84 -0.75 4.39 4.63 1iziA1 THR 96 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1iziA1 THR 96 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 1iziA1 LEU 97 H 0.03 0.13 0.12 -0.55 8.37 8.10 1iziA1 LEU 97 HA 0.04 0.20 0.90 -0.75 4.35 4.73 1iziA1 LEU 97 HB2 0.08 -0.02 0.10 -0.04 1.64 1.75 1iziA1 LEU 97 HB3 0.12 0.00 -0.04 -0.04 1.64 1.69 1iziA1 LEU 97 HG 0.01 -0.01 -0.10 -0.04 1.64 1.51 1iziA1 LEU 97 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1iziA1 LEU 97 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 1iziA1 ASN 98 H 0.09 0.31 0.13 -0.55 8.53 8.52 1iziA1 ASN 98 HA 0.03 0.14 0.99 -0.75 4.76 5.16 1iziA1 ASN 98 HB2 0.05 0.01 0.03 -0.04 2.88 2.92 1iziA1 ASN 98 HB3 0.02 -0.01 -0.03 -0.04 2.79 2.73 1iziA1 ASN 98 HD21 -0.00 0.01 -0.12 -0.04 7.03 6.88 1iziA1 ASN 98 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 1iziA1 PHE 99 H -0.14 0.12 0.03 -0.55 8.34 7.80 1iziA1 PHE 99 HA -0.00 0.17 0.30 -0.75 4.62 4.34 1iziA1 PHE 99 HB2 -0.01 0.01 0.07 -0.04 3.15 3.19 1iziA1 PHE 99 HB3 -0.02 0.11 -0.03 -0.04 3.06 3.09 1iziA1 PHE 99 HD2 -0.01 -0.03 -0.18 -0.04 7.28 7.01 1iziA1 PHE 99 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 1iziA1 PHE 99 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24