============================================================================= 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 10 1.000 12.670 19.143 6.265 -99.200 -91.000 PHE 23 1.000 17.621 14.667 7.500 -99.200 -91.000 TRP 24 1.040 14.954 6.838 4.429 -99.200 -91.000 TRP6 24 1.020 14.662 5.053 2.900 -99.200 -91.000 TRP 27 1.040 22.994 4.701 -0.401 -99.200 -91.000 TRP6 27 1.020 24.291 5.405 1.446 -99.200 -91.000 TYR 45 0.840 7.220 9.455 22.305 -99.200 -91.000 TYR 66 0.840 17.583 21.343 8.217 -99.200 -91.000 PHE 77 1.000 14.199 19.566 11.654 -99.200 -91.000 PHE 89 1.000 20.281 -0.082 16.456 -99.200 -91.000 HIS 102 0.900 14.599 18.567 22.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o89A1 ALA 2 HA -0.02 0.00 0.19 -0.75 4.34 3.76 2o89A1 ALA 2 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.35 2o89A1 ILE 3 H -0.05 0.11 0.07 -0.55 8.25 7.83 2o89A1 ILE 3 HA -0.05 0.27 0.93 -0.75 4.18 4.58 2o89A1 ILE 3 HB -0.09 -0.08 0.07 -0.04 1.89 1.74 2o89A1 ILE 3 HG12 -0.06 0.10 -0.17 -0.04 1.49 1.31 2o89A1 ILE 3 HG13 -0.06 -0.06 -0.16 -0.04 1.21 0.89 2o89A1 ILE 3 HG23 -0.09 0.01 -0.36 -0.04 0.93 0.45 2o89A1 ILE 3 HD13 -0.11 -0.04 -0.26 -0.04 0.88 0.43 2o89A1 VAL 4 H -0.04 0.38 0.25 -0.55 8.24 8.27 2o89A1 VAL 4 HA -0.03 0.08 0.82 -0.75 4.13 4.25 2o89A1 VAL 4 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2o89A1 VAL 4 HG13 -0.05 0.01 0.08 -0.04 0.97 0.96 2o89A1 VAL 4 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 2o89A1 LYS 5 H -0.00 0.13 0.22 -0.55 8.42 8.21 2o89A1 LYS 5 HA 0.04 0.07 0.58 -0.75 4.32 4.26 2o89A1 LYS 5 HB2 0.06 0.00 0.12 -0.04 1.87 2.01 2o89A1 LYS 5 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 2o89A1 VAL 6 H 0.05 0.64 0.44 -0.55 8.24 8.82 2o89A1 VAL 6 HA 0.02 0.12 0.77 -0.75 4.13 4.28 2o89A1 VAL 6 HB -0.05 0.11 -0.21 -0.04 2.12 1.93 2o89A1 VAL 6 HG13 0.03 0.04 -0.21 -0.04 0.97 0.80 2o89A1 VAL 6 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 2o89A1 THR 7 H 0.06 0.12 0.10 -0.55 8.28 8.01 2o89A1 THR 7 HA 0.04 0.27 0.94 -0.75 4.39 4.88 2o89A1 THR 7 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 2o89A1 THR 7 HG23 0.03 0.04 -0.22 -0.04 1.22 1.02 2o89A1 ASP 8 H 0.02 0.24 0.19 -0.55 8.40 8.30 2o89A1 ASP 8 HA 0.01 0.08 0.43 -0.75 4.63 4.40 2o89A1 ASP 8 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 2o89A1 ASP 8 HB3 0.01 0.09 0.05 -0.04 2.70 2.80 2o89A1 ALA 9 H 0.03 0.03 -0.20 -0.55 8.40 7.72 2o89A1 ALA 9 HA 0.03 0.14 0.42 -0.75 4.34 4.19 2o89A1 ALA 9 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2o89A1 ASP 10 H 0.06 0.06 -0.22 -0.55 8.40 7.76 2o89A1 ASP 10 HA 0.03 0.28 0.96 -0.75 4.63 5.15 2o89A1 ASP 10 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2o89A1 ASP 10 HB3 0.01 0.04 -0.10 -0.04 2.70 2.60 2o89A1 PHE 11 H 0.19 0.31 -0.15 -0.55 8.34 8.14 2o89A1 PHE 11 HA -0.07 0.02 0.35 -0.75 4.62 4.16 2o89A1 PHE 11 HB2 -0.01 0.12 0.10 -0.04 3.15 3.31 2o89A1 PHE 11 HB3 0.01 -0.03 0.11 -0.04 3.06 3.12 2o89A1 PHE 11 HD2 -0.03 0.00 -0.16 -0.04 7.28 7.04 2o89A1 PHE 11 HE2 -0.23 0.03 -0.16 -0.04 7.38 6.98 2o89A1 PHE 11 HZ -0.67 0.03 -0.15 -0.04 7.32 6.48 2o89A1 ASP 12 H 0.20 0.13 -0.09 -0.55 8.40 8.08 2o89A1 ASP 12 HA 0.03 0.21 0.30 -0.75 4.63 4.42 2o89A1 ASP 12 HB2 0.06 -0.04 -0.01 -0.04 2.71 2.68 2o89A1 ASP 12 HB3 0.06 0.07 -0.01 -0.04 2.70 2.77 2o89A1 SER 13 H -0.01 0.01 -0.56 -0.55 8.46 7.36 2o89A1 SER 13 HA -0.03 0.13 0.48 -0.75 4.49 4.32 2o89A1 SER 13 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 2o89A1 SER 13 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.84 2o89A1 LYS 14 H -0.12 0.43 -0.06 -0.55 8.42 8.11 2o89A1 LYS 14 HA -0.11 0.04 0.48 -0.75 4.32 3.97 2o89A1 LYS 14 HB2 -0.26 0.02 0.16 -0.04 1.87 1.75 2o89A1 LYS 14 HB3 -0.18 -0.05 -0.05 -0.04 1.79 1.47 2o89A1 LYS 14 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 2o89A1 LYS 14 HG3 -0.08 -0.13 -0.02 -0.04 1.46 1.19 2o89A1 LYS 14 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 2o89A1 LYS 14 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 2o89A1 LYS 14 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2o89A1 LYS 14 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2o89A1 VAL 15 H -0.44 0.80 0.02 -0.55 8.24 8.08 2o89A1 VAL 15 HA -0.30 0.04 0.57 -0.75 4.13 3.69 2o89A1 VAL 15 HB -0.99 0.03 0.02 -0.04 2.12 1.14 2o89A1 VAL 15 HG13 -0.70 -0.01 -0.26 -0.04 0.97 -0.04 2o89A1 VAL 15 HG23 -1.05 -0.02 -0.14 -0.04 0.95 -0.31 2o89A1 GLU 16 H -0.10 0.03 0.01 -0.55 8.60 8.00 2o89A1 GLU 16 HA -0.02 0.12 0.59 -0.75 4.29 4.22 2o89A1 GLU 16 HB2 -0.04 0.36 -0.17 -0.04 2.09 2.20 2o89A1 GLU 16 HB3 -0.05 0.09 -0.26 -0.04 1.99 1.73 2o89A1 GLU 16 HG2 -0.01 -0.06 -0.31 -0.04 2.34 1.92 2o89A1 GLU 16 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 2o89A1 SER 17 H -0.04 0.20 0.13 -0.55 8.46 8.20 2o89A1 SER 17 HA 0.00 0.10 0.88 -0.75 4.49 4.72 2o89A1 SER 17 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2o89A1 SER 17 HB3 -0.01 0.09 -0.17 -0.04 3.93 3.80 2o89A1 GLY 18 H 0.01 0.11 0.22 -0.55 8.43 8.22 2o89A1 GLY 18 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 2o89A1 GLY 18 HA3 0.01 0.19 0.66 -0.51 4.01 4.36 2o89A1 VAL 19 H 0.02 0.23 0.27 -0.55 8.24 8.21 2o89A1 VAL 19 HA 0.03 0.53 1.22 -0.75 4.13 5.15 2o89A1 VAL 19 HB 0.04 0.05 0.22 -0.04 2.12 2.38 2o89A1 VAL 19 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2o89A1 VAL 19 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 2o89A1 GLN 20 H 0.05 0.53 0.35 -0.55 8.47 8.86 2o89A1 GLN 20 HA -0.02 0.28 1.03 -0.75 4.36 4.90 2o89A1 GLN 20 HB2 -0.05 -0.08 -0.01 -0.04 2.15 1.97 2o89A1 GLN 20 HB3 -0.09 -0.03 -0.15 -0.04 2.02 1.71 2o89A1 GLN 20 HG2 -0.17 -0.02 -0.17 -0.04 2.40 1.99 2o89A1 GLN 20 HG3 -0.08 0.02 -0.02 -0.04 2.39 2.27 2o89A1 GLN 20 HE21 -0.03 0.34 -0.13 -0.04 6.97 7.11 2o89A1 GLN 20 HE22 -0.04 -0.01 -0.13 -0.04 7.69 7.48 2o89A1 LEU 21 H -0.02 0.73 0.37 -0.55 8.37 8.90 2o89A1 LEU 21 HA 0.06 0.19 0.89 -0.75 4.35 4.74 2o89A1 LEU 21 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.51 2o89A1 LEU 21 HB3 -0.04 -0.03 0.16 -0.04 1.64 1.68 2o89A1 LEU 21 HG 0.01 -0.02 -0.36 -0.04 1.64 1.22 2o89A1 LEU 21 HD13 0.00 0.02 -0.24 -0.04 0.93 0.68 2o89A1 LEU 21 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 2o89A1 VAL 22 H 0.19 0.77 0.23 -0.55 8.24 8.88 2o89A1 VAL 22 HA -0.03 0.20 0.97 -0.75 4.13 4.53 2o89A1 VAL 22 HB 0.36 0.02 0.09 -0.04 2.12 2.54 2o89A1 VAL 22 HG13 -0.37 -0.03 -0.34 -0.04 0.97 0.19 2o89A1 VAL 22 HG23 -0.18 0.01 -0.22 -0.04 0.95 0.51 2o89A1 ASP 23 H -0.03 0.75 0.28 -0.55 8.40 8.86 2o89A1 ASP 23 HA 0.14 0.20 0.93 -0.75 4.63 5.15 2o89A1 ASP 23 HB2 0.00 0.02 -0.01 -0.04 2.71 2.69 2o89A1 ASP 23 HB3 -0.02 0.07 0.24 -0.04 2.70 2.94 2o89A1 PHE 24 H 0.47 0.72 0.34 -0.55 8.34 9.31 2o89A1 PHE 24 HA 0.14 0.20 0.79 -0.75 4.62 5.00 2o89A1 PHE 24 HB2 0.07 -0.01 0.30 -0.04 3.15 3.47 2o89A1 PHE 24 HB3 0.04 -0.04 0.05 -0.04 3.06 3.08 2o89A1 PHE 24 HD2 0.06 0.09 -0.03 -0.04 7.28 7.36 2o89A1 PHE 24 HE2 0.09 -0.02 -0.21 -0.04 7.38 7.19 2o89A1 PHE 24 HZ 0.03 0.03 -0.16 -0.04 7.32 7.18 2o89A1 TRP 25 H 0.19 0.45 0.30 -0.55 7.97 8.36 2o89A1 TRP 25 HA -0.09 0.18 0.96 -0.75 4.62 4.92 2o89A1 TRP 25 HB2 -0.12 -0.07 0.10 -0.04 3.23 3.09 2o89A1 TRP 25 HB3 -0.05 0.07 -0.18 -0.04 3.23 3.03 2o89A1 TRP 25 HD1 -0.08 0.26 0.01 -0.04 7.22 7.37 2o89A1 TRP 25 HE1 -0.06 -0.04 -0.31 -0.04 10.20 9.75 2o89A1 TRP 25 HE3 -0.15 0.11 -0.28 -0.04 7.59 7.22 2o89A1 TRP 25 HZ2 -0.04 0.03 -0.09 -0.04 7.44 7.31 2o89A1 TRP 25 HZ3 -0.08 0.03 -0.18 -0.04 7.13 6.86 2o89A1 TRP 25 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.09 2o89A1 ALA 26 H -0.06 0.35 0.21 -0.55 8.40 8.36 2o89A1 ALA 26 HA -0.93 0.03 0.64 -0.75 4.34 3.32 2o89A1 ALA 26 HB3 -1.23 0.04 -0.02 -0.04 1.41 0.17 2o89A1 THR 27 H -0.48 0.16 0.15 -0.55 8.28 7.56 2o89A1 THR 27 HA 0.20 0.14 0.44 -0.75 4.39 4.42 2o89A1 THR 27 HB 0.10 0.09 0.06 -0.04 4.32 4.52 2o89A1 THR 27 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2o89A1 TRP 28 H -0.66 0.01 -0.21 -0.55 7.97 6.56 2o89A1 TRP 28 HA 0.04 0.21 0.57 -0.75 4.62 4.69 2o89A1 TRP 28 HB2 0.02 0.05 0.14 -0.04 3.23 3.39 2o89A1 TRP 28 HB3 0.01 0.03 0.06 -0.04 3.23 3.29 2o89A1 TRP 28 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 2o89A1 TRP 28 HE1 -0.06 0.00 -0.01 -0.04 10.20 10.09 2o89A1 TRP 28 HE3 0.03 -0.00 -0.36 -0.04 7.59 7.22 2o89A1 TRP 28 HZ2 -0.02 0.04 -0.08 -0.04 7.44 7.34 2o89A1 TRP 28 HZ3 0.03 0.02 -0.05 -0.04 7.13 7.09 2o89A1 TRP 28 HH2 0.01 0.07 -0.05 -0.04 7.19 7.18 2o89A1 CYS 29 H -0.35 0.33 -0.52 -0.55 8.50 7.42 2o89A1 CYS 29 HA 0.14 0.22 1.01 -0.75 4.58 5.19 2o89A1 CYS 29 HB2 -0.80 0.04 -0.06 -0.04 2.97 2.10 2o89A1 CYS 29 HB3 -0.33 -0.00 0.16 -0.04 2.97 2.76 2o89A1 GLY 30 H 0.09 0.28 0.15 -0.55 8.43 8.41 2o89A1 GLY 30 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 2o89A1 GLY 30 HA3 0.05 0.12 0.33 -0.51 4.01 4.00 2o89A1 THR 31 H 0.05 0.11 -0.20 -0.55 8.28 7.69 2o89A1 THR 31 HA 0.04 0.13 0.46 -0.75 4.39 4.27 2o89A1 THR 31 HB 0.08 0.05 0.06 -0.04 4.32 4.46 2o89A1 THR 31 HG23 0.15 0.01 -0.04 -0.04 1.22 1.29 2o89A1 SER 32 H 0.03 0.20 -0.21 -0.55 8.46 7.93 2o89A1 SER 32 HA 0.06 0.07 0.40 -0.75 4.49 4.27 2o89A1 SER 32 HB2 0.10 0.25 0.16 -0.04 3.95 4.42 2o89A1 SER 32 HB3 0.16 -0.02 0.02 -0.04 3.93 4.04 2o89A1 LYS 33 H 0.03 0.30 -0.23 -0.55 8.42 7.96 2o89A1 LYS 33 HA -0.05 0.02 0.39 -0.75 4.32 3.92 2o89A1 MET 34 H 0.04 0.23 -0.40 -0.55 8.47 7.80 2o89A1 MET 34 HA 0.02 0.06 0.44 -0.75 4.52 4.29 2o89A1 MET 34 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 2o89A1 MET 34 HB3 0.09 0.04 0.07 -0.04 2.03 2.19 2o89A1 MET 34 HG2 -0.37 -0.04 0.01 -0.04 2.63 2.19 2o89A1 MET 34 HG3 -0.09 -0.02 0.07 -0.04 2.56 2.48 2o89A1 MET 34 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2o89A1 ILE 35 H 0.11 0.39 -0.13 -0.55 8.25 8.07 2o89A1 ILE 35 HA 0.17 0.11 0.76 -0.75 4.18 4.46 2o89A1 ILE 35 HB -0.05 -0.04 0.08 -0.04 1.89 1.83 2o89A1 ILE 35 HG12 0.05 0.09 0.13 -0.04 1.49 1.71 2o89A1 ILE 35 HG13 -0.03 0.03 -0.30 -0.04 1.21 0.87 2o89A1 ILE 35 HG23 0.07 0.04 0.00 -0.04 0.93 1.01 2o89A1 ILE 35 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2o89A1 ALA 36 H -0.03 0.36 -0.29 -0.55 8.40 7.89 2o89A1 ALA 36 HA -0.14 -0.01 0.33 -0.75 4.34 3.77 2o89A1 ALA 36 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 2o89A1 PRO 37 HA -0.03 0.05 0.48 -0.51 4.44 4.42 2o89A1 PRO 37 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2o89A1 PRO 37 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 2o89A1 PRO 37 HG2 0.04 -0.01 0.02 -0.04 2.03 2.04 2o89A1 PRO 37 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 2o89A1 PRO 37 HD2 -0.00 0.13 -0.29 -0.04 3.68 3.48 2o89A1 PRO 37 HD3 -0.03 0.12 0.08 -0.04 3.65 3.79 2o89A1 VAL 38 H 0.01 0.27 -0.30 -0.55 8.24 7.67 2o89A1 VAL 38 HA -0.00 0.01 0.46 -0.75 4.13 3.84 2o89A1 VAL 38 HB -0.05 0.19 0.15 -0.04 2.12 2.37 2o89A1 VAL 38 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.79 2o89A1 VAL 38 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 2o89A1 LEU 39 H -0.05 0.57 -0.20 -0.55 8.37 8.14 2o89A1 LEU 39 HA -0.05 0.03 0.53 -0.75 4.35 4.10 2o89A1 LEU 39 HB2 -0.09 0.16 0.07 -0.04 1.64 1.75 2o89A1 LEU 39 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.46 2o89A1 LEU 39 HG -0.07 0.13 -0.07 -0.04 1.64 1.59 2o89A1 LEU 39 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2o89A1 LEU 39 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2o89A1 GLU 40 H -0.05 0.39 -0.13 -0.55 8.60 8.27 2o89A1 GLU 40 HA -0.04 0.07 0.43 -0.75 4.29 4.00 2o89A1 GLU 40 HB2 -0.03 0.08 0.13 -0.04 2.09 2.23 2o89A1 GLU 40 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 2o89A1 GLU 40 HG2 -0.07 -0.04 -0.00 -0.04 2.34 2.19 2o89A1 GLU 40 HG3 -0.08 0.31 0.06 -0.04 2.34 2.59 2o89A1 GLU 41 H -0.02 0.37 -0.28 -0.55 8.60 8.12 2o89A1 GLU 41 HA 0.00 0.09 0.52 -0.75 4.29 4.15 2o89A1 LEU 42 H -0.01 0.37 -0.18 -0.55 8.37 8.00 2o89A1 LEU 42 HA 0.08 -0.00 0.41 -0.75 4.35 4.09 2o89A1 LEU 42 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 2o89A1 LEU 42 HB3 -0.04 0.09 0.13 -0.04 1.64 1.77 2o89A1 LEU 42 HG -0.16 0.02 -0.21 -0.04 1.64 1.25 2o89A1 LEU 42 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.80 2o89A1 LEU 42 HD23 -0.13 -0.00 -0.13 -0.04 0.89 0.58 2o89A1 ALA 43 H -0.00 0.61 -0.23 -0.55 8.40 8.23 2o89A1 ALA 43 HA 0.03 0.03 0.30 -0.75 4.34 3.95 2o89A1 ALA 43 HB3 -0.01 0.05 0.02 -0.04 1.41 1.42 2o89A1 ALA 44 H 0.03 0.23 -0.57 -0.55 8.40 7.54 2o89A1 ALA 44 HA 0.02 0.08 0.51 -0.75 4.34 4.20 2o89A1 ALA 44 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2o89A1 ASP 45 H 0.08 0.40 -0.07 -0.55 8.40 8.27 2o89A1 ASP 45 HA -0.03 0.01 0.43 -0.75 4.63 4.28 2o89A1 ASP 45 HB2 0.28 0.10 0.11 -0.04 2.71 3.16 2o89A1 ASP 45 HB3 -0.06 -0.06 0.08 -0.04 2.70 2.61 2o89A1 TYR 46 H 0.24 0.38 -0.55 -0.55 8.29 7.81 2o89A1 TYR 46 HA -0.01 0.14 0.90 -0.75 4.56 4.84 2o89A1 TYR 46 HB2 -0.01 0.15 0.11 -0.04 3.06 3.27 2o89A1 TYR 46 HB3 -0.01 -0.29 0.29 -0.04 2.98 2.93 2o89A1 TYR 46 HD2 -0.01 0.08 -0.08 -0.04 7.15 7.10 2o89A1 TYR 46 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 2o89A1 GLU 47 H 0.01 0.36 -0.35 -0.55 8.60 8.07 2o89A1 GLU 47 HA 0.03 0.20 0.48 -0.75 4.29 4.24 2o89A1 GLY 48 H 0.04 -0.18 -0.80 -0.55 8.43 6.94 2o89A1 GLY 48 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 2o89A1 GLY 48 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 2o89A1 LYS 49 H 0.08 -0.04 0.09 -0.55 8.42 7.99 2o89A1 LYS 49 HA 0.05 0.20 0.94 -0.75 4.32 4.75 2o89A1 ALA 50 H 0.15 0.24 0.29 -0.55 8.40 8.53 2o89A1 ALA 50 HA 0.04 0.27 0.91 -0.75 4.34 4.80 2o89A1 ALA 50 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.26 2o89A1 ASP 51 H -0.01 0.58 0.39 -0.55 8.40 8.82 2o89A1 ASP 51 HA -0.01 0.21 0.92 -0.75 4.63 5.00 2o89A1 ASP 51 HB2 -0.05 -0.03 0.12 -0.04 2.71 2.71 2o89A1 ASP 51 HB3 -0.04 -0.01 -0.00 -0.04 2.70 2.61 2o89A1 ILE 52 H -0.03 0.28 0.21 -0.55 8.25 8.16 2o89A1 ILE 52 HA -0.04 0.20 1.10 -0.75 4.18 4.67 2o89A1 ILE 52 HB -0.04 0.02 0.15 -0.04 1.89 1.98 2o89A1 ILE 52 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 2o89A1 ILE 52 HG13 -0.04 0.06 -0.28 -0.04 1.21 0.91 2o89A1 ILE 52 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.72 2o89A1 ILE 52 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.60 2o89A1 LEU 53 H -0.05 0.62 0.32 -0.55 8.37 8.71 2o89A1 LEU 53 HA -0.06 0.34 1.00 -0.75 4.35 4.88 2o89A1 LEU 53 HB2 -0.11 -0.12 -0.09 -0.04 1.64 1.28 2o89A1 LEU 53 HB3 -0.08 0.06 -0.00 -0.04 1.64 1.58 2o89A1 LEU 53 HG -0.11 -0.02 -0.27 -0.04 1.64 1.19 2o89A1 LEU 53 HD13 -0.25 -0.00 -0.21 -0.04 0.93 0.42 2o89A1 LEU 53 HD23 -0.08 0.04 -0.24 -0.04 0.89 0.56 2o89A1 LYS 54 H -0.02 0.53 0.20 -0.55 8.42 8.58 2o89A1 LYS 54 HA 0.02 0.22 1.01 -0.75 4.32 4.81 2o89A1 LYS 54 HB2 -0.03 0.04 -0.11 -0.04 1.87 1.72 2o89A1 LYS 54 HB3 0.19 -0.09 -0.10 -0.04 1.79 1.75 2o89A1 LYS 54 HG2 -0.24 0.04 0.03 -0.04 1.46 1.25 2o89A1 LYS 54 HG3 -0.17 0.05 -0.22 -0.04 1.46 1.07 2o89A1 LYS 54 HD2 -0.35 0.05 -0.11 -0.04 1.69 1.23 2o89A1 LYS 54 HD3 -0.97 -0.07 -0.10 -0.04 1.68 0.50 2o89A1 LEU 55 H 0.18 0.72 0.24 -0.55 8.37 8.96 2o89A1 LEU 55 HA 0.05 0.24 0.92 -0.75 4.35 4.79 2o89A1 LEU 55 HB2 -0.14 0.04 -0.21 -0.04 1.64 1.29 2o89A1 LEU 55 HB3 -0.50 -0.01 -0.04 -0.04 1.64 1.04 2o89A1 LEU 55 HG -0.06 0.02 -0.07 -0.04 1.64 1.49 2o89A1 LEU 55 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.57 2o89A1 LEU 55 HD23 -0.03 -0.01 -0.37 -0.04 0.89 0.44 2o89A1 ASP 56 H -0.06 0.22 0.11 -0.55 8.40 8.12 2o89A1 ASP 56 HA -1.22 0.18 0.58 -0.75 4.63 3.42 2o89A1 ASP 56 HB2 -0.48 0.08 0.08 -0.04 2.71 2.35 2o89A1 ASP 56 HB3 -0.23 0.01 0.20 -0.04 2.70 2.63 2o89A1 VAL 57 H -0.34 0.77 0.37 -0.55 8.24 8.49 2o89A1 VAL 57 HA -0.01 0.09 0.21 -0.75 4.13 3.66 2o89A1 VAL 57 HB 0.08 0.04 -0.04 -0.04 2.12 2.16 2o89A1 VAL 57 HG13 0.16 0.04 -0.05 -0.04 0.97 1.08 2o89A1 VAL 57 HG23 -0.00 0.07 -0.08 -0.04 0.95 0.90 2o89A1 ASP 58 H -0.15 0.03 -0.13 -0.55 8.40 7.61 2o89A1 ASP 58 HA 0.04 0.17 0.48 -0.75 4.63 4.57 2o89A1 ASP 58 HB2 -0.04 -0.06 0.06 -0.04 2.71 2.62 2o89A1 ASP 58 HB3 0.04 0.08 0.05 -0.04 2.70 2.84 2o89A1 GLU 59 H -0.12 0.11 -0.25 -0.55 8.60 7.80 2o89A1 GLU 59 HA -0.02 0.22 0.80 -0.75 4.29 4.53 2o89A1 GLU 59 HB2 -0.07 0.01 0.09 -0.04 2.09 2.07 2o89A1 GLU 59 HB3 -0.03 0.00 0.15 -0.04 1.99 2.07 2o89A1 ASN 60 H -0.04 0.23 -0.40 -0.55 8.53 7.77 2o89A1 ASN 60 HA -0.01 0.11 0.79 -0.75 4.76 4.90 2o89A1 ASN 60 HB2 -0.03 0.12 0.05 -0.04 2.88 2.98 2o89A1 ASN 60 HB3 -0.02 -0.16 0.16 -0.04 2.79 2.73 2o89A1 ASN 60 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2o89A1 ASN 60 HD22 -0.06 0.24 0.03 -0.04 7.74 7.91 2o89A1 PRO 61 HA 0.03 0.10 0.45 -0.51 4.44 4.51 2o89A1 PRO 61 HB2 0.00 0.03 -0.00 -0.04 2.28 2.28 2o89A1 PRO 61 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 2o89A1 PRO 61 HG2 -0.00 -0.09 0.05 -0.04 2.03 1.95 2o89A1 PRO 61 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 2o89A1 PRO 61 HD2 -0.01 0.14 -0.23 -0.04 3.68 3.54 2o89A1 PRO 61 HD3 -0.00 0.30 -0.15 -0.04 3.65 3.77 2o89A1 SER 62 H -0.01 0.11 -0.24 -0.55 8.46 7.77 2o89A1 SER 62 HA -0.02 0.11 0.35 -0.75 4.49 4.18 2o89A1 SER 62 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.87 2o89A1 SER 62 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.92 2o89A1 THR 63 H -0.04 0.08 -0.10 -0.55 8.28 7.68 2o89A1 THR 63 HA -0.08 0.09 0.36 -0.75 4.39 4.01 2o89A1 THR 63 HB -0.09 0.05 -0.02 -0.04 4.32 4.23 2o89A1 THR 63 HG23 -0.76 0.02 -0.14 -0.04 1.22 0.30 2o89A1 ALA 64 H 0.08 0.30 -0.25 -0.55 8.40 7.99 2o89A1 ALA 64 HA 0.14 0.02 0.30 -0.75 4.34 4.05 2o89A1 ALA 64 HB3 0.11 0.03 0.05 -0.04 1.41 1.55 2o89A1 ALA 65 H 0.01 0.58 -0.23 -0.55 8.40 8.21 2o89A1 ALA 65 HA -0.02 0.02 0.45 -0.75 4.34 4.04 2o89A1 ALA 65 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2o89A1 LYS 66 H -0.07 0.57 -0.00 -0.55 8.42 8.37 2o89A1 LYS 66 HA -0.17 0.01 0.39 -0.75 4.32 3.80 2o89A1 LYS 66 HB2 -0.16 -0.05 0.08 -0.04 1.87 1.70 2o89A1 LYS 66 HB3 -0.29 0.06 0.11 -0.04 1.79 1.63 2o89A1 LYS 66 HG2 -0.83 0.04 -0.12 -0.04 1.46 0.52 2o89A1 LYS 66 HG3 -0.26 -0.03 0.07 -0.04 1.46 1.20 2o89A1 LYS 66 HD2 -0.11 -0.06 -0.02 -0.04 1.69 1.46 2o89A1 LYS 66 HD3 -0.20 -0.03 -0.04 -0.04 1.68 1.37 2o89A1 LYS 66 HE2 -0.23 0.05 -0.02 -0.04 2.99 2.74 2o89A1 LYS 66 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.84 2o89A1 TYR 67 H -0.00 0.32 -0.48 -0.55 8.29 7.58 2o89A1 TYR 67 HA -0.02 0.23 0.92 -0.75 4.56 4.94 2o89A1 TYR 67 HB2 -0.14 -0.00 0.01 -0.04 3.06 2.88 2o89A1 TYR 67 HB3 -0.06 -0.03 0.11 -0.04 2.98 2.96 2o89A1 TYR 67 HD2 0.06 0.11 -0.04 -0.04 7.15 7.23 2o89A1 TYR 67 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 2o89A1 GLU 68 H -0.05 0.47 -0.36 -0.55 8.60 8.11 2o89A1 GLU 68 HA -0.03 0.05 0.29 -0.75 4.29 3.83 2o89A1 GLU 68 HB2 -0.02 0.12 -0.02 -0.04 2.09 2.13 2o89A1 GLU 68 HB3 -0.02 -0.09 0.15 -0.04 1.99 1.99 2o89A1 GLU 68 HG2 -0.03 0.03 -0.27 -0.04 2.34 2.03 2o89A1 GLU 68 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.16 2o89A1 VAL 69 H -0.08 0.63 -0.13 -0.55 8.24 8.12 2o89A1 VAL 69 HA -0.11 0.08 0.66 -0.75 4.13 4.00 2o89A1 VAL 69 HB -0.15 -0.03 0.14 -0.04 2.12 2.03 2o89A1 VAL 69 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.61 2o89A1 VAL 69 HG23 -0.83 -0.01 -0.07 -0.04 0.95 -0.00 2o89A1 MET 70 H -0.02 0.17 0.18 -0.55 8.47 8.25 2o89A1 MET 70 HA 0.02 0.17 0.77 -0.75 4.52 4.72 2o89A1 MET 70 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 2o89A1 MET 70 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.95 2o89A1 MET 70 HG2 -0.01 0.21 -0.11 -0.04 2.63 2.68 2o89A1 MET 70 HG3 -0.00 -0.03 -0.04 -0.04 2.56 2.45 2o89A1 MET 70 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 2o89A1 SER 71 H 0.02 0.11 0.13 -0.55 8.46 8.17 2o89A1 SER 71 HA 0.10 0.17 0.88 -0.75 4.49 4.88 2o89A1 ILE 72 H 0.14 0.20 0.14 -0.55 8.25 8.18 2o89A1 ILE 72 HA 0.08 0.22 0.57 -0.75 4.18 4.30 2o89A1 ILE 72 HB 0.05 0.08 0.11 -0.04 1.89 2.09 2o89A1 ILE 72 HG12 0.18 0.02 -0.03 -0.04 1.49 1.62 2o89A1 ILE 72 HG13 -0.06 -0.03 -0.30 -0.04 1.21 0.78 2o89A1 ILE 72 HG23 0.10 0.02 -0.39 -0.04 0.93 0.62 2o89A1 ILE 72 HD13 -0.58 -0.04 -0.16 -0.04 0.88 0.06 2o89A1 PRO 73 HA 0.10 0.24 0.48 -0.51 4.44 4.75 2o89A1 PRO 73 HB2 0.09 0.14 -0.11 -0.04 2.28 2.36 2o89A1 PRO 73 HB3 0.09 -0.08 0.03 -0.04 2.02 2.02 2o89A1 PRO 73 HG2 0.08 -0.00 -0.04 -0.04 2.03 2.02 2o89A1 PRO 73 HG3 0.10 0.05 -0.21 -0.04 2.03 1.92 2o89A1 PRO 73 HD2 0.08 0.11 0.35 -0.04 3.68 4.19 2o89A1 PRO 73 HD3 0.06 -0.09 0.10 -0.04 3.65 3.68 2o89A1 THR 74 H 0.17 0.43 0.33 -0.55 8.28 8.66 2o89A1 THR 74 HA 0.05 0.24 0.93 -0.75 4.39 4.87 2o89A1 THR 74 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 2o89A1 THR 74 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 2o89A1 LEU 75 H 0.06 0.83 0.36 -0.55 8.37 9.07 2o89A1 LEU 75 HA 0.20 0.30 1.04 -0.75 4.35 5.14 2o89A1 LEU 75 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 2o89A1 LEU 75 HB3 0.04 0.00 -0.09 -0.04 1.64 1.56 2o89A1 LEU 75 HG 0.06 -0.05 -0.35 -0.04 1.64 1.26 2o89A1 LEU 75 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2o89A1 LEU 75 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 2o89A1 ILE 76 H 0.27 0.55 0.30 -0.55 8.25 8.82 2o89A1 ILE 76 HA -0.01 0.32 1.24 -0.75 4.18 4.97 2o89A1 ILE 76 HB 0.43 -0.06 0.08 -0.04 1.89 2.30 2o89A1 ILE 76 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.35 2o89A1 ILE 76 HG13 0.05 -0.09 -0.26 -0.04 1.21 0.87 2o89A1 ILE 76 HG23 -0.53 0.03 -0.14 -0.04 0.93 0.24 2o89A1 ILE 76 HD13 -0.16 0.02 -0.07 -0.04 0.88 0.63 2o89A1 VAL 77 H -0.12 0.64 0.32 -0.55 8.24 8.54 2o89A1 VAL 77 HA 0.03 0.23 0.99 -0.75 4.13 4.62 2o89A1 VAL 77 HB -0.18 -0.07 0.10 -0.04 2.12 1.93 2o89A1 VAL 77 HG13 -0.12 0.02 -0.22 -0.04 0.97 0.61 2o89A1 VAL 77 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2o89A1 PHE 78 H 0.19 0.78 0.39 -0.55 8.34 9.15 2o89A1 PHE 78 HA -0.08 0.25 0.85 -0.75 4.62 4.90 2o89A1 PHE 78 HB2 -0.09 -0.05 0.02 -0.04 3.15 2.99 2o89A1 PHE 78 HB3 -0.07 -0.07 -0.28 -0.04 3.06 2.61 2o89A1 PHE 78 HD2 -0.02 0.07 -0.42 -0.04 7.28 6.87 2o89A1 PHE 78 HE2 0.00 0.02 -0.15 -0.04 7.38 7.22 2o89A1 PHE 78 HZ -0.90 -0.01 -0.13 -0.04 7.32 6.24 2o89A1 LYS 79 H -0.00 0.78 0.18 -0.55 8.42 8.82 2o89A1 LYS 79 HA 0.02 0.23 0.79 -0.75 4.32 4.61 2o89A1 LYS 79 HB2 -0.10 0.00 -0.07 -0.04 1.87 1.66 2o89A1 LYS 79 HB3 -0.04 0.04 0.13 -0.04 1.79 1.87 2o89A1 LYS 79 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 2o89A1 LYS 79 HG3 0.02 -0.04 -0.14 -0.04 1.46 1.26 2o89A1 LYS 79 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 2o89A1 LYS 79 HD3 0.04 0.07 0.02 -0.04 1.68 1.77 2o89A1 ASP 80 H 0.03 0.54 0.14 -0.55 8.40 8.56 2o89A1 ASP 80 HA 0.02 -0.10 0.25 -0.75 4.63 4.05 2o89A1 ASP 80 HB2 0.03 0.11 -0.05 -0.04 2.71 2.76 2o89A1 ASP 80 HB3 0.03 0.06 0.25 -0.04 2.70 3.00 2o89A1 GLY 81 H 0.08 0.01 -0.56 -0.55 8.43 7.41 2o89A1 GLY 81 HA2 0.09 0.00 -0.03 -0.51 4.01 3.56 2o89A1 GLY 81 HA3 0.08 0.17 0.38 -0.51 4.01 4.14 2o89A1 GLN 82 H 0.11 0.52 -0.43 -0.55 8.47 8.13 2o89A1 GLN 82 HA 0.18 0.22 0.98 -0.75 4.36 4.99 2o89A1 GLN 82 HB2 0.03 0.07 0.05 -0.04 2.15 2.25 2o89A1 GLN 82 HB3 0.03 0.05 -0.02 -0.04 2.02 2.03 2o89A1 GLN 82 HG2 0.08 0.07 -0.22 -0.04 2.40 2.28 2o89A1 GLN 82 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.31 2o89A1 GLN 82 HE21 0.11 -0.07 0.00 -0.04 6.97 6.97 2o89A1 GLN 82 HE22 0.10 0.02 -0.13 -0.04 7.69 7.64 2o89A1 PRO 83 HA -0.83 0.16 0.57 -0.51 4.44 3.83 2o89A1 PRO 83 HB2 -0.31 0.00 -0.01 -0.04 2.28 1.92 2o89A1 PRO 83 HB3 -0.84 -0.01 0.02 -0.04 2.02 1.15 2o89A1 PRO 83 HG2 -0.03 0.03 0.14 -0.04 2.03 2.12 2o89A1 PRO 83 HG3 0.16 0.04 0.06 -0.04 2.03 2.26 2o89A1 PRO 83 HD2 0.12 0.10 0.24 -0.04 3.68 4.10 2o89A1 PRO 83 HD3 0.25 0.14 0.11 -0.04 3.65 4.10 2o89A1 VAL 84 H -0.34 0.66 0.43 -0.55 8.24 8.45 2o89A1 VAL 84 HA -0.12 0.21 1.01 -0.75 4.13 4.47 2o89A1 VAL 84 HB -0.19 -0.03 0.13 -0.04 2.12 2.00 2o89A1 VAL 84 HG13 -0.11 0.04 -0.14 -0.04 0.97 0.71 2o89A1 VAL 84 HG23 -0.65 0.02 -0.16 -0.04 0.95 0.11 2o89A1 ASP 85 H -0.22 0.20 0.24 -0.55 8.40 8.08 2o89A1 ASP 85 HA -0.03 0.10 0.55 -0.75 4.63 4.49 2o89A1 ASP 85 HB2 -0.07 0.02 -0.34 -0.04 2.71 2.28 2o89A1 ASP 85 HB3 0.00 -0.08 -0.09 -0.04 2.70 2.49 2o89A1 LYS 86 H -0.02 0.26 0.18 -0.55 8.42 8.28 2o89A1 LYS 86 HA -0.03 0.28 1.14 -0.75 4.32 4.95 2o89A1 LYS 86 HB2 -0.05 0.02 -0.11 -0.04 1.87 1.68 2o89A1 LYS 86 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 2o89A1 LYS 86 HG2 -0.02 -0.06 -0.27 -0.04 1.46 1.07 2o89A1 LYS 86 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 2o89A1 LYS 86 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.54 2o89A1 LYS 86 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.60 2o89A1 VAL 87 H 0.01 0.81 0.37 -0.55 8.24 8.89 2o89A1 VAL 87 HA 0.00 0.15 0.95 -0.75 4.13 4.48 2o89A1 VAL 87 HB 0.00 -0.05 0.08 -0.04 2.12 2.10 2o89A1 VAL 87 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 2o89A1 VAL 87 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.66 2o89A1 VAL 88 H 0.01 0.19 0.14 -0.55 8.24 8.03 2o89A1 VAL 88 HA 0.03 0.23 1.02 -0.75 4.13 4.66 2o89A1 VAL 88 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 2o89A1 VAL 88 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 2o89A1 VAL 88 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2o89A1 GLY 89 H 0.06 0.48 0.13 -0.55 8.43 8.54 2o89A1 GLY 89 HA2 0.09 -0.03 0.28 -0.51 4.01 3.83 2o89A1 GLY 89 HA3 0.07 0.09 0.43 -0.51 4.01 4.09 2o89A1 PHE 90 H 0.21 0.06 0.12 -0.55 8.34 8.18 2o89A1 PHE 90 HA 0.01 0.06 0.48 -0.75 4.62 4.43 2o89A1 PHE 90 HB2 0.01 -0.05 0.08 -0.04 3.15 3.16 2o89A1 PHE 90 HB3 0.01 0.00 0.08 -0.04 3.06 3.12 2o89A1 PHE 90 HD2 0.00 0.00 -0.16 -0.04 7.28 7.09 2o89A1 PHE 90 HE2 -0.00 0.04 -0.19 -0.04 7.38 7.18 2o89A1 PHE 90 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 2o89A1 GLN 91 H -0.91 0.21 0.11 -0.55 8.47 7.34 2o89A1 GLN 91 HA -0.25 0.17 0.71 -0.75 4.36 4.23 2o89A1 GLN 91 HB2 -0.21 -0.04 -0.09 -0.04 2.15 1.77 2o89A1 GLN 91 HB3 -0.15 -0.02 -0.09 -0.04 2.02 1.72 2o89A1 GLN 91 HG2 -0.09 0.11 -0.69 -0.04 2.40 1.69 2o89A1 GLN 91 HG3 -0.07 -0.04 -0.24 -0.04 2.39 2.01 2o89A1 GLN 91 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.82 2o89A1 GLN 91 HE22 -0.00 0.20 -0.22 -0.04 7.69 7.63 2o89A1 PRO 92 HA -0.18 0.12 0.56 -0.51 4.44 4.44 2o89A1 PRO 92 HB2 -0.00 -0.05 0.07 -0.04 2.28 2.26 2o89A1 PRO 92 HB3 0.05 0.11 0.10 -0.04 2.02 2.24 2o89A1 PRO 92 HG2 -0.05 -0.28 0.07 -0.04 2.03 1.74 2o89A1 PRO 92 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 2o89A1 PRO 92 HD2 -0.09 0.16 0.21 -0.04 3.68 3.92 2o89A1 PRO 92 HD3 -0.03 0.19 0.09 -0.04 3.65 3.86 2o89A1 LYS 93 H -0.04 0.18 0.17 -0.55 8.42 8.17 2o89A1 LYS 93 HA -0.06 0.11 0.32 -0.75 4.32 3.94 2o89A1 LYS 93 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 2o89A1 LYS 93 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2o89A1 GLU 94 H -0.01 0.07 -0.24 -0.55 8.60 7.87 2o89A1 GLU 94 HA 0.01 0.08 0.34 -0.75 4.29 3.97 2o89A1 GLU 94 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.04 2o89A1 GLU 94 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 2o89A1 GLU 94 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2o89A1 GLU 94 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2o89A1 ASN 95 H -0.04 0.13 -0.15 -0.55 8.53 7.93 2o89A1 ASN 95 HA -0.02 0.06 0.39 -0.75 4.76 4.43 2o89A1 ASN 95 HB2 -0.07 0.09 0.06 -0.04 2.88 2.92 2o89A1 ASN 95 HB3 -0.04 0.04 -0.03 -0.04 2.79 2.72 2o89A1 ASN 95 HD21 -0.01 0.01 0.00 -0.04 7.03 7.00 2o89A1 ASN 95 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2o89A1 LEU 96 H -0.06 0.37 -0.37 -0.55 8.37 7.76 2o89A1 LEU 96 HA -0.06 0.08 0.43 -0.75 4.35 4.05 2o89A1 LEU 96 HB2 -0.08 0.09 0.02 -0.04 1.64 1.62 2o89A1 LEU 96 HB3 -0.09 -0.02 -0.09 -0.04 1.64 1.39 2o89A1 LEU 96 HG -0.13 0.06 -0.26 -0.04 1.64 1.27 2o89A1 LEU 96 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.62 2o89A1 LEU 96 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.61 2o89A1 ALA 97 H -0.03 0.63 -0.01 -0.55 8.40 8.44 2o89A1 ALA 97 HA -0.09 0.01 0.38 -0.75 4.34 3.89 2o89A1 ALA 97 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 2o89A1 GLU 98 H -0.01 0.47 -0.29 -0.55 8.60 8.22 2o89A1 GLU 98 HA 0.00 0.01 0.34 -0.75 4.29 3.89 2o89A1 GLU 98 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2o89A1 GLU 98 HB3 -0.02 0.18 0.10 -0.04 1.99 2.21 2o89A1 VAL 99 H -0.03 0.30 -0.36 -0.55 8.24 7.61 2o89A1 VAL 99 HA -0.03 0.06 0.37 -0.75 4.13 3.77 2o89A1 VAL 99 HB -0.01 0.09 0.06 -0.04 2.12 2.22 2o89A1 VAL 99 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.84 2o89A1 VAL 99 HG23 -0.01 0.07 0.02 -0.04 0.95 0.98 2o89A1 LEU 100 H -0.06 0.43 -0.16 -0.55 8.37 8.04 2o89A1 LEU 100 HA 0.04 0.05 0.35 -0.75 4.35 4.04 2o89A1 LEU 100 HB2 -0.25 0.06 0.11 -0.04 1.64 1.52 2o89A1 LEU 100 HB3 -0.17 -0.03 -0.10 -0.04 1.64 1.30 2o89A1 LEU 100 HG -0.19 0.06 -0.07 -0.04 1.64 1.39 2o89A1 LEU 100 HD13 -0.69 -0.02 -0.13 -0.04 0.93 0.05 2o89A1 LEU 100 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 2o89A1 ASP 101 H 0.03 0.60 -0.09 -0.55 8.40 8.39 2o89A1 ASP 101 HA 0.08 -0.04 0.33 -0.75 4.63 4.25 2o89A1 ASP 101 HB2 0.02 0.11 0.04 -0.04 2.71 2.84 2o89A1 ASP 101 HB3 0.03 -0.05 0.06 -0.04 2.70 2.71 2o89A1 LYS 102 H -0.09 0.27 -0.79 -0.55 8.42 7.25 2o89A1 LYS 102 HA -0.15 0.01 0.42 -0.75 4.32 3.84 2o89A1 LYS 102 HB2 -0.16 0.02 0.10 -0.04 1.87 1.78 2o89A1 LYS 102 HB3 -0.40 0.27 0.09 -0.04 1.79 1.70 2o89A1 HIS 103 H -0.04 0.55 -0.36 -0.55 8.41 8.01 2o89A1 HIS 103 HA 0.00 0.18 0.90 -0.75 4.63 4.96 2o89A1 HIS 103 HB2 -0.00 0.02 -0.03 -0.04 3.26 3.20 2o89A1 HIS 103 HB3 0.00 -0.09 0.06 -0.04 3.20 3.13 2o89A1 HIS 103 HD2 -0.03 0.05 -0.13 -0.04 6.97 6.82 2o89A1 HIS 103 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 2o89A1 LEU 104 H 0.05 0.16 -0.10 -0.55 8.37 7.94 2o89A1 LEU 104 HA 0.07 0.17 0.58 -0.75 4.35 4.41 2o89A1 LEU 104 HB2 0.08 0.02 0.06 -0.04 1.64 1.76 2o89A1 LEU 104 HB3 0.07 -0.02 0.05 -0.04 1.64 1.70 2o89A1 LEU 104 HG 0.11 0.10 -0.19 -0.04 1.64 1.61 2o89A1 LEU 104 HD13 0.26 -0.03 -0.12 -0.04 0.93 1.00 2o89A1 LEU 104 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87