============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 22 0.900 -9.911 29.923 -56.780 -99.200 -91.000 PHE 26 1.000 0.286 32.557 -49.984 -99.200 -91.000 PHE 42 1.000 6.856 31.410 -49.754 -99.200 -91.000 PHE 45 1.000 -0.974 27.091 -49.464 -99.200 -91.000 PHE 53 1.000 7.571 43.962 -41.179 -99.200 -91.000 HIS 57 0.900 -6.574 35.010 -44.339 -99.200 -91.000 HIS 59 0.900 -11.048 35.713 -47.076 -99.200 -91.000 PHE 74 1.000 -6.753 39.364 -39.541 -99.200 -91.000 PHE 77 1.000 1.314 34.834 -35.856 -99.200 -91.000 TYR 80 0.840 1.328 46.905 -39.703 -99.200 -91.000 HIS 81 0.900 -2.424 39.752 -38.597 -99.200 -91.000 TYR 86 0.840 -12.211 34.351 -58.763 -99.200 -91.000 TYR 88 0.840 -7.163 34.608 -55.899 -99.200 -91.000 TRP 93 1.040 -3.607 44.962 -52.358 -99.200 -91.000 TRP6 93 1.020 -2.829 46.333 -50.597 -99.200 -91.000 TYR 96 0.840 -8.865 43.779 -43.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oi0A1 GLY 1 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.60 1oi0A1 GLY 1 HA3 -0.02 -0.08 0.16 -0.51 4.01 3.56 1oi0A1 SER 2 H -0.01 0.08 0.03 -0.55 8.46 8.00 1oi0A1 SER 2 HA -0.02 0.28 0.92 -0.75 4.49 4.92 1oi0A1 SER 2 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 1oi0A1 SER 2 HB3 0.00 -0.00 0.20 -0.04 3.93 4.09 1oi0A1 SER 3 H -0.04 0.10 -0.22 -0.55 8.46 7.75 1oi0A1 SER 3 HA -0.02 0.14 0.76 -0.75 4.49 4.62 1oi0A1 SER 3 HB2 -0.04 0.01 0.12 -0.04 3.95 4.00 1oi0A1 SER 3 HB3 -0.02 -0.09 0.01 -0.04 3.93 3.78 1oi0A1 MET 4 H -0.19 0.09 0.13 -0.55 8.47 7.95 1oi0A1 MET 4 HA -0.28 0.14 0.48 -0.75 4.52 4.10 1oi0A1 MET 4 HB2 -0.87 -0.01 0.09 -0.04 2.15 1.32 1oi0A1 MET 4 HB3 -0.87 0.02 0.07 -0.04 2.03 1.20 1oi0A1 MET 4 HG2 -1.06 -0.04 -0.08 -0.04 2.63 1.41 1oi0A1 MET 4 HG3 -0.59 0.04 -0.18 -0.04 2.56 1.79 1oi0A1 MET 4 HE3 -0.35 0.00 -0.07 -0.04 2.10 1.64 1oi0A1 LYS 5 H -0.32 0.38 0.31 -0.55 8.42 8.23 1oi0A1 LYS 5 HA -0.16 0.12 0.96 -0.75 4.32 4.49 1oi0A1 LYS 5 HB2 -0.14 -0.01 0.13 -0.04 1.87 1.82 1oi0A1 LYS 5 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.73 1oi0A1 LYS 5 HG2 -0.08 -0.05 -0.10 -0.04 1.46 1.18 1oi0A1 LYS 5 HG3 -0.12 0.17 -0.31 -0.04 1.46 1.16 1oi0A1 LYS 5 HD2 -0.07 -0.05 -0.07 -0.04 1.69 1.45 1oi0A1 LYS 5 HD3 -0.06 -0.10 -0.08 -0.04 1.68 1.40 1oi0A1 LYS 5 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1oi0A1 LYS 5 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1oi0A1 ILE 6 H -0.14 0.66 0.23 -0.55 8.25 8.45 1oi0A1 ILE 6 HA -0.17 0.15 0.92 -0.75 4.18 4.33 1oi0A1 ILE 6 HB -0.25 0.02 -0.19 -0.04 1.89 1.42 1oi0A1 ILE 6 HG12 -0.24 0.12 -0.14 -0.04 1.49 1.19 1oi0A1 ILE 6 HG13 -0.18 0.07 0.09 -0.04 1.21 1.15 1oi0A1 ILE 6 HG23 -0.33 -0.00 -0.22 -0.04 0.93 0.34 1oi0A1 ILE 6 HD13 -0.36 -0.01 -0.17 -0.04 0.88 0.30 1oi0A1 SER 7 H -0.11 0.59 0.30 -0.55 8.46 8.70 1oi0A1 SER 7 HA -0.08 0.12 0.67 -0.75 4.49 4.46 1oi0A1 SER 7 HB2 -0.05 -0.03 0.18 -0.04 3.95 4.01 1oi0A1 SER 7 HB3 -0.05 0.10 0.14 -0.04 3.93 4.08 1oi0A1 ARG 8 H -0.06 0.55 0.22 -0.55 8.46 8.61 1oi0A1 ARG 8 HA -0.11 0.10 0.43 -0.75 4.34 4.01 1oi0A1 ARG 8 HB2 -0.04 0.11 0.11 -0.04 1.90 2.04 1oi0A1 ARG 8 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1oi0A1 ARG 8 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.62 1oi0A1 ARG 8 HG3 -0.04 -0.04 -0.15 -0.04 1.67 1.39 1oi0A1 ARG 8 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1oi0A1 ARG 8 HD3 -0.06 -0.05 0.10 -0.04 3.22 3.16 1oi0A1 GLY 9 H -0.05 0.08 -0.18 -0.55 8.43 7.73 1oi0A1 GLY 9 HA2 -0.04 0.11 0.38 -0.51 4.01 3.95 1oi0A1 GLY 9 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 1oi0A1 LEU 10 H -0.08 0.14 -0.29 -0.55 8.37 7.59 1oi0A1 LEU 10 HA -0.05 0.09 0.40 -0.75 4.35 4.04 1oi0A1 LEU 10 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.54 1oi0A1 LEU 10 HB3 -0.12 0.13 0.02 -0.04 1.64 1.64 1oi0A1 LEU 10 HG -0.08 -0.00 -0.28 -0.04 1.64 1.23 1oi0A1 LEU 10 HD13 -0.02 0.01 -0.31 -0.04 0.93 0.57 1oi0A1 LEU 10 HD23 -0.05 -0.02 -0.30 -0.04 0.89 0.49 1oi0A1 LEU 11 H -0.17 0.40 -0.22 -0.55 8.37 7.84 1oi0A1 LEU 11 HA -0.27 0.04 0.32 -0.75 4.35 3.68 1oi0A1 LEU 11 HB2 -0.23 0.07 0.12 -0.04 1.64 1.57 1oi0A1 LEU 11 HB3 -0.32 0.05 -0.08 -0.04 1.64 1.25 1oi0A1 LEU 11 HG -0.48 0.01 -0.10 -0.04 1.64 1.02 1oi0A1 LEU 11 HD13 -0.55 0.01 -0.07 -0.04 0.93 0.28 1oi0A1 LEU 11 HD23 -1.15 0.00 -0.11 -0.04 0.89 -0.40 1oi0A1 LYS 12 H -0.10 0.48 -0.24 -0.55 8.42 8.00 1oi0A1 LYS 12 HA -0.06 0.05 0.36 -0.75 4.32 3.92 1oi0A1 LYS 12 HB2 -0.05 0.03 0.09 -0.04 1.87 1.91 1oi0A1 LYS 12 HB3 -0.04 0.10 0.11 -0.04 1.79 1.91 1oi0A1 LYS 12 HG2 -0.03 -0.00 -0.20 -0.04 1.46 1.18 1oi0A1 LYS 12 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 1oi0A1 LYS 12 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1oi0A1 LYS 12 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1oi0A1 LYS 12 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1oi0A1 LYS 12 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1oi0A1 THR 13 H -0.06 0.43 -0.25 -0.55 8.28 7.84 1oi0A1 THR 13 HA -0.04 0.01 0.35 -0.75 4.39 3.96 1oi0A1 THR 13 HB -0.02 0.10 0.12 -0.04 4.32 4.48 1oi0A1 THR 13 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.11 1oi0A1 ILE 14 H -0.10 0.65 -0.23 -0.55 8.25 8.02 1oi0A1 ILE 14 HA -0.23 -0.01 0.31 -0.75 4.18 3.49 1oi0A1 ILE 14 HB -0.12 0.10 0.08 -0.04 1.89 1.91 1oi0A1 ILE 14 HG12 0.07 -0.05 -0.13 -0.04 1.49 1.33 1oi0A1 ILE 14 HG13 -0.05 0.11 -0.05 -0.04 1.21 1.17 1oi0A1 ILE 14 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 1oi0A1 ILE 14 HD13 -0.08 -0.03 -0.22 -0.04 0.88 0.51 1oi0A1 LEU 15 H -0.11 0.71 -0.10 -0.55 8.37 8.32 1oi0A1 LEU 15 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 1oi0A1 LEU 15 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 1oi0A1 LEU 15 HB3 0.02 0.15 -0.00 -0.04 1.64 1.76 1oi0A1 LEU 15 HG -0.06 0.04 -0.02 -0.04 1.64 1.56 1oi0A1 LEU 15 HD13 0.04 -0.01 -0.28 -0.04 0.93 0.64 1oi0A1 LEU 15 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.84 1oi0A1 GLU 16 H -0.11 0.55 -0.27 -0.55 8.60 8.22 1oi0A1 GLU 16 HA -0.09 0.05 0.52 -0.75 4.29 4.02 1oi0A1 GLU 16 HB2 -0.07 0.08 0.09 -0.04 2.09 2.15 1oi0A1 GLU 16 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 1oi0A1 GLU 16 HG2 -0.04 -0.05 0.00 -0.04 2.34 2.21 1oi0A1 GLU 16 HG3 -0.05 0.36 0.09 -0.04 2.34 2.70 1oi0A1 ALA 17 H -0.27 0.49 -0.23 -0.55 8.40 7.85 1oi0A1 ALA 17 HA -0.18 0.02 0.44 -0.75 4.34 3.86 1oi0A1 ALA 17 HB3 -0.76 0.02 0.06 -0.04 1.41 0.70 1oi0A1 ALA 18 H -0.43 0.52 -0.22 -0.55 8.40 7.72 1oi0A1 ALA 18 HA -0.28 -0.03 0.40 -0.75 4.34 3.67 1oi0A1 ALA 18 HB3 -0.44 0.04 -0.01 -0.04 1.41 0.96 1oi0A1 LYS 19 H -0.38 0.49 -0.19 -0.55 8.42 7.79 1oi0A1 LYS 19 HA -0.29 0.01 0.35 -0.75 4.32 3.63 1oi0A1 LYS 19 HB2 -0.09 0.08 0.16 -0.04 1.87 1.97 1oi0A1 LYS 19 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1oi0A1 LYS 19 HG2 0.16 -0.02 0.02 -0.04 1.46 1.58 1oi0A1 LYS 19 HG3 -0.12 0.31 0.15 -0.04 1.46 1.76 1oi0A1 LYS 19 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.55 1oi0A1 LYS 19 HD3 0.02 -0.08 0.01 -0.04 1.68 1.59 1oi0A1 LYS 19 HE2 0.08 0.07 0.01 -0.04 2.99 3.10 1oi0A1 LYS 19 HE3 0.06 0.19 0.02 -0.04 2.99 3.21 1oi0A1 SER 20 H -0.11 0.44 -0.30 -0.55 8.46 7.94 1oi0A1 SER 20 HA 0.03 0.02 0.42 -0.75 4.49 4.20 1oi0A1 SER 20 HB2 -0.00 0.07 0.12 -0.04 3.95 4.09 1oi0A1 SER 20 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 1oi0A1 ALA 21 H -0.03 0.32 -0.36 -0.55 8.40 7.78 1oi0A1 ALA 21 HA 0.23 0.01 0.52 -0.75 4.34 4.35 1oi0A1 ALA 21 HB3 0.09 -0.04 -0.02 -0.04 1.41 1.40 1oi0A1 HIS 22 H 0.11 0.42 -0.18 -0.55 8.41 8.22 1oi0A1 HIS 22 HA 0.15 -0.02 0.31 -0.75 4.63 4.31 1oi0A1 HIS 22 HB2 0.21 0.06 0.12 -0.04 3.26 3.61 1oi0A1 HIS 22 HB3 0.16 0.07 0.06 -0.04 3.20 3.44 1oi0A1 HIS 22 HD2 0.12 -0.01 -0.17 -0.04 6.97 6.86 1oi0A1 HIS 22 HE1 -0.16 0.20 0.14 -0.04 7.75 7.88 1oi0A1 PRO 23 HA -0.79 0.03 0.35 -0.51 4.44 3.52 1oi0A1 PRO 23 HB2 -0.24 -0.03 0.14 -0.04 2.28 2.11 1oi0A1 PRO 23 HB3 -0.56 0.01 0.11 -0.04 2.02 1.55 1oi0A1 PRO 23 HG2 -0.06 0.00 -0.05 -0.04 2.03 1.88 1oi0A1 PRO 23 HG3 -0.08 -0.02 0.07 -0.04 2.03 1.96 1oi0A1 PRO 23 HD2 0.00 0.10 0.31 -0.04 3.68 4.05 1oi0A1 PRO 23 HD3 -0.01 0.06 0.24 -0.04 3.65 3.90 1oi0A1 ASP 24 H 0.05 0.57 0.03 -0.55 8.40 8.50 1oi0A1 ASP 24 HA 0.07 0.04 0.57 -0.75 4.63 4.55 1oi0A1 ASP 24 HB2 0.24 0.17 -0.02 -0.04 2.71 3.06 1oi0A1 ASP 24 HB3 0.25 -0.02 -0.01 -0.04 2.70 2.87 1oi0A1 GLU 25 H 0.10 0.12 0.10 -0.55 8.60 8.37 1oi0A1 GLU 25 HA 0.10 0.14 0.79 -0.75 4.29 4.56 1oi0A1 GLU 25 HB2 0.10 -0.08 0.20 -0.04 2.09 2.26 1oi0A1 GLU 25 HB3 0.17 0.07 0.11 -0.04 1.99 2.29 1oi0A1 GLU 25 HG2 0.21 0.18 0.08 -0.04 2.34 2.77 1oi0A1 GLU 25 HG3 0.11 -0.08 0.03 -0.04 2.34 2.36 1oi0A1 PHE 26 H 0.00 0.16 0.10 -0.55 8.34 8.06 1oi0A1 PHE 26 HA -1.85 0.05 0.48 -0.75 4.62 2.54 1oi0A1 PHE 26 HB2 -0.43 0.12 -0.04 -0.04 3.15 2.75 1oi0A1 PHE 26 HB3 -0.22 -0.07 0.04 -0.04 3.06 2.77 1oi0A1 PHE 26 HD2 -0.09 -0.02 -0.18 -0.04 7.28 6.95 1oi0A1 PHE 26 HE2 0.13 -0.04 -0.16 -0.04 7.38 7.27 1oi0A1 PHE 26 HZ -0.12 -0.06 -0.19 -0.04 7.32 6.91 1oi0A1 ILE 27 H -0.98 0.25 0.26 -0.55 8.25 7.23 1oi0A1 ILE 27 HA -0.42 0.35 0.82 -0.75 4.18 4.17 1oi0A1 ILE 27 HB -0.09 0.07 -0.11 -0.04 1.89 1.72 1oi0A1 ILE 27 HG12 -0.04 -0.03 -0.08 -0.04 1.49 1.29 1oi0A1 ILE 27 HG13 -0.01 0.12 0.11 -0.04 1.21 1.38 1oi0A1 ILE 27 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1oi0A1 ILE 27 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1oi0A1 ALA 28 H -0.25 0.62 0.41 -0.55 8.40 8.64 1oi0A1 ALA 28 HA -0.13 0.11 0.61 -0.75 4.34 4.18 1oi0A1 ALA 28 HB3 -0.30 0.00 -0.10 -0.04 1.41 0.97 1oi0A1 LEU 29 H -0.06 0.59 0.32 -0.55 8.37 8.67 1oi0A1 LEU 29 HA 0.08 0.27 1.09 -0.75 4.35 5.04 1oi0A1 LEU 29 HB2 0.01 -0.13 0.15 -0.04 1.64 1.63 1oi0A1 LEU 29 HB3 0.08 0.08 0.11 -0.04 1.64 1.86 1oi0A1 LEU 29 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 1oi0A1 LEU 29 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 1oi0A1 LEU 29 HD23 0.34 0.02 -0.10 -0.04 0.89 1.11 1oi0A1 LEU 30 H 0.06 0.52 0.08 -0.55 8.37 8.48 1oi0A1 LEU 30 HA 0.03 0.14 0.66 -0.75 4.35 4.43 1oi0A1 LEU 30 HB2 0.12 -0.09 -0.05 -0.04 1.64 1.58 1oi0A1 LEU 30 HB3 0.14 0.00 -0.04 -0.04 1.64 1.70 1oi0A1 LEU 30 HG 0.03 -0.02 -0.40 -0.04 1.64 1.20 1oi0A1 LEU 30 HD13 -0.00 0.02 -0.23 -0.04 0.93 0.68 1oi0A1 LEU 30 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.68 1oi0A1 SER 31 H 0.07 0.64 0.39 -0.55 8.46 9.00 1oi0A1 SER 31 HA -0.20 0.26 1.01 -0.75 4.49 4.81 1oi0A1 SER 31 HB2 -0.09 -0.04 0.14 -0.04 3.95 3.91 1oi0A1 SER 31 HB3 -0.06 0.01 -0.24 -0.04 3.93 3.60 1oi0A1 GLY 32 H -0.15 0.31 0.36 -0.55 8.43 8.42 1oi0A1 GLY 32 HA2 0.06 -0.01 0.34 -0.51 4.01 3.88 1oi0A1 GLY 32 HA3 0.23 0.21 0.87 -0.51 4.01 4.81 1oi0A1 SER 33 H 0.11 0.12 0.16 -0.55 8.46 8.29 1oi0A1 SER 33 HA 0.07 0.39 0.88 -0.75 4.49 5.08 1oi0A1 SER 33 HB2 0.05 -0.04 0.02 -0.04 3.95 3.93 1oi0A1 SER 33 HB3 0.04 -0.05 0.12 -0.04 3.93 4.00 1oi0A1 LYS 34 H 0.08 0.18 0.13 -0.55 8.42 8.25 1oi0A1 LYS 34 HA 0.07 0.05 0.35 -0.75 4.32 4.04 1oi0A1 LYS 34 HB2 0.04 0.00 -0.06 -0.04 1.87 1.81 1oi0A1 LYS 34 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 1oi0A1 LYS 34 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1oi0A1 LYS 34 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1oi0A1 LYS 34 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1oi0A1 LYS 34 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1oi0A1 LYS 34 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1oi0A1 LYS 34 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1oi0A1 ASP 35 H 0.01 0.09 0.16 -0.55 8.40 8.12 1oi0A1 ASP 35 HA -0.05 0.21 0.78 -0.75 4.63 4.81 1oi0A1 ASP 35 HB2 -0.08 0.03 0.11 -0.04 2.71 2.74 1oi0A1 ASP 35 HB3 -0.01 0.00 -0.13 -0.04 2.70 2.53 1oi0A1 VAL 36 H 0.00 0.55 0.00 -0.55 8.24 8.24 1oi0A1 VAL 36 HA -0.21 0.24 0.96 -0.75 4.13 4.36 1oi0A1 VAL 36 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 1oi0A1 VAL 36 HG13 -0.06 -0.02 -0.36 -0.04 0.97 0.48 1oi0A1 VAL 36 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 1oi0A1 MET 37 H -0.26 0.80 0.28 -0.55 8.47 8.74 1oi0A1 MET 37 HA 0.16 0.17 0.57 -0.75 4.52 4.67 1oi0A1 MET 37 HB2 -0.15 -0.12 0.27 -0.04 2.15 2.11 1oi0A1 MET 37 HB3 -0.01 -0.01 0.06 -0.04 2.03 2.02 1oi0A1 MET 37 HG2 -0.29 -0.03 -0.10 -0.04 2.63 2.16 1oi0A1 MET 37 HG3 -0.50 0.19 0.05 -0.04 2.56 2.27 1oi0A1 MET 37 HE3 -0.16 0.01 -0.17 -0.04 2.10 1.73 1oi0A1 ASP 38 H 0.09 0.44 0.48 -0.55 8.40 8.86 1oi0A1 ASP 38 HA -0.02 0.01 0.75 -0.75 4.63 4.62 1oi0A1 ASP 38 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 1oi0A1 ASP 38 HB3 -0.01 -0.03 -0.15 -0.04 2.70 2.47 1oi0A1 GLU 39 H 0.05 0.46 0.36 -0.55 8.60 8.93 1oi0A1 GLU 39 HA 0.03 0.17 0.81 -0.75 4.29 4.55 1oi0A1 GLU 39 HB2 0.03 -0.07 -0.31 -0.04 2.09 1.70 1oi0A1 GLU 39 HB3 0.03 0.06 -0.02 -0.04 1.99 2.01 1oi0A1 GLU 39 HG2 0.03 -0.06 -0.51 -0.04 2.34 1.76 1oi0A1 GLU 39 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.19 1oi0A1 LEU 40 H 0.01 0.24 0.16 -0.55 8.37 8.24 1oi0A1 LEU 40 HA -0.10 0.33 1.05 -0.75 4.35 4.88 1oi0A1 LEU 40 HB2 -0.46 -0.03 0.01 -0.04 1.64 1.12 1oi0A1 LEU 40 HB3 -0.64 0.03 -0.15 -0.04 1.64 0.84 1oi0A1 LEU 40 HG -0.07 -0.09 -0.36 -0.04 1.64 1.07 1oi0A1 LEU 40 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1oi0A1 LEU 40 HD23 -0.05 0.04 -0.14 -0.04 0.89 0.69 1oi0A1 ILE 41 H -0.11 0.68 0.22 -0.55 8.25 8.49 1oi0A1 ILE 41 HA 0.05 0.12 0.83 -0.75 4.18 4.42 1oi0A1 ILE 41 HB -0.02 -0.08 0.20 -0.04 1.89 1.95 1oi0A1 ILE 41 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 1oi0A1 ILE 41 HG13 -0.02 -0.04 -0.22 -0.04 1.21 0.88 1oi0A1 ILE 41 HG23 0.02 0.03 -0.28 -0.04 0.93 0.66 1oi0A1 ILE 41 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1oi0A1 PHE 42 H 0.36 0.16 0.10 -0.55 8.34 8.41 1oi0A1 PHE 42 HA 0.09 0.06 0.59 -0.75 4.62 4.61 1oi0A1 PHE 42 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 1oi0A1 PHE 42 HB3 0.13 0.07 0.04 -0.04 3.06 3.26 1oi0A1 PHE 42 HD2 0.21 0.03 0.05 -0.04 7.28 7.53 1oi0A1 PHE 42 HE2 0.13 0.02 -0.01 -0.04 7.38 7.47 1oi0A1 PHE 42 HZ 0.08 -0.01 -0.05 -0.04 7.32 7.30 1oi0A1 LEU 43 H 0.18 0.31 0.37 -0.55 8.37 8.68 1oi0A1 LEU 43 HA 0.09 0.21 0.91 -0.75 4.35 4.80 1oi0A1 LEU 43 HB2 0.07 0.11 0.01 -0.04 1.64 1.79 1oi0A1 LEU 43 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 1oi0A1 LEU 43 HG 0.02 0.00 -0.20 -0.04 1.64 1.43 1oi0A1 LEU 43 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.74 1oi0A1 LEU 43 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 1oi0A1 PRO 44 HA -0.08 0.01 0.53 -0.51 4.44 4.39 1oi0A1 PRO 44 HB2 -0.02 0.11 0.19 -0.04 2.28 2.52 1oi0A1 PRO 44 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1oi0A1 PRO 44 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 1oi0A1 PRO 44 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1oi0A1 PRO 44 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 1oi0A1 PRO 44 HD3 0.04 0.14 0.17 -0.04 3.65 3.96 1oi0A1 PHE 45 H -0.05 0.39 0.31 -0.55 8.34 8.43 1oi0A1 PHE 45 HA 0.02 0.11 0.51 -0.75 4.62 4.51 1oi0A1 PHE 45 HB2 0.04 0.10 0.12 -0.04 3.15 3.37 1oi0A1 PHE 45 HB3 -0.00 -0.02 0.10 -0.04 3.06 3.09 1oi0A1 PHE 45 HD2 0.06 0.12 -0.05 -0.04 7.28 7.37 1oi0A1 PHE 45 HE2 0.28 0.02 -0.02 -0.04 7.38 7.61 1oi0A1 PHE 45 HZ 0.24 0.04 -0.03 -0.04 7.32 7.54 1oi0A1 VAL 46 H -0.73 -0.01 -0.05 -0.55 8.24 6.90 1oi0A1 VAL 46 HA -0.08 0.06 0.47 -0.75 4.13 3.83 1oi0A1 VAL 46 HB -0.28 -0.01 0.04 -0.04 2.12 1.82 1oi0A1 VAL 46 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1oi0A1 VAL 46 HG23 -0.59 0.01 0.02 -0.04 0.95 0.35 1oi0A1 SER 47 H 0.00 0.11 0.08 -0.55 8.46 8.10 1oi0A1 SER 47 HA 0.00 0.15 0.19 -0.75 4.49 4.08 1oi0A1 SER 47 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1oi0A1 SER 47 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1oi0A1 ILE 61 HA -0.01 -0.06 0.23 -0.75 4.18 3.58 1oi0A1 ILE 61 HB -0.00 -0.02 0.02 -0.04 1.89 1.85 1oi0A1 ILE 61 HG12 0.00 -0.01 0.04 -0.04 1.49 1.49 1oi0A1 ILE 61 HG13 0.00 -0.00 -0.15 -0.04 1.21 1.02 1oi0A1 ILE 61 HG23 -0.00 0.00 0.04 -0.04 0.93 0.94 1oi0A1 ILE 61 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 1oi0A1 GLY 62 H -0.01 0.15 0.09 -0.55 8.43 8.12 1oi0A1 GLY 62 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1oi0A1 GLY 62 HA3 0.00 0.14 0.78 -0.51 4.01 4.43 1oi0A1 MET 63 H -0.02 0.06 -0.30 -0.55 8.47 7.67 1oi0A1 MET 63 HA -0.05 0.06 0.25 -0.75 4.52 4.02 1oi0A1 MET 63 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.09 1oi0A1 MET 63 HB3 -0.06 0.01 -0.06 -0.04 2.03 1.88 1oi0A1 MET 63 HG2 -0.01 0.06 -0.08 -0.04 2.63 2.56 1oi0A1 MET 63 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.49 1oi0A1 MET 63 HE3 0.01 -0.01 -0.24 -0.04 2.10 1.82 1oi0A1 LYS 64 H -0.23 0.28 0.39 -0.55 8.42 8.31 1oi0A1 LYS 64 HA -0.17 0.10 0.72 -0.75 4.32 4.22 1oi0A1 LYS 64 HB2 -0.53 0.04 -0.01 -0.04 1.87 1.33 1oi0A1 LYS 64 HB3 -0.26 -0.04 0.03 -0.04 1.79 1.48 1oi0A1 LYS 64 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.29 1oi0A1 LYS 64 HG3 -0.09 0.28 -0.54 -0.04 1.46 1.07 1oi0A1 LYS 64 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 1oi0A1 LYS 64 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1oi0A1 LYS 64 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1oi0A1 LYS 64 HE3 0.01 0.08 0.05 -0.04 2.99 3.08 1oi0A1 VAL 65 H -0.18 0.19 0.14 -0.55 8.24 7.85 1oi0A1 VAL 65 HA -0.19 0.26 1.00 -0.75 4.13 4.44 1oi0A1 VAL 65 HB -0.03 -0.02 0.21 -0.04 2.12 2.24 1oi0A1 VAL 65 HG13 0.10 0.00 -0.05 -0.04 0.97 0.99 1oi0A1 VAL 65 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.77 1oi0A1 PHE 66 H -0.17 0.52 0.20 -0.55 8.34 8.34 1oi0A1 PHE 66 HA 0.06 0.06 0.56 -0.75 4.62 4.55 1oi0A1 PHE 66 HB2 0.03 0.00 -0.07 -0.04 3.15 3.07 1oi0A1 PHE 66 HB3 0.19 -0.05 0.02 -0.04 3.06 3.17 1oi0A1 PHE 66 HD2 0.05 -0.04 -0.22 -0.04 7.28 7.03 1oi0A1 PHE 66 HE2 0.01 0.06 -0.39 -0.04 7.38 7.02 1oi0A1 PHE 66 HZ 0.00 0.06 -0.63 -0.04 7.32 6.71 1oi0A1 GLY 67 H 0.09 0.27 0.07 -0.55 8.43 8.32 1oi0A1 GLY 67 HA2 -0.09 0.05 0.31 -0.51 4.01 3.77 1oi0A1 GLY 67 HA3 -0.36 0.62 0.87 -0.51 4.01 4.62 1oi0A1 THR 68 H -0.28 0.43 0.39 -0.55 8.28 8.27 1oi0A1 THR 68 HA 0.08 0.16 1.29 -0.75 4.39 5.16 1oi0A1 THR 68 HB 0.14 0.03 0.10 -0.04 4.32 4.55 1oi0A1 THR 68 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 1oi0A1 VAL 69 H 0.05 0.63 0.37 -0.55 8.24 8.74 1oi0A1 VAL 69 HA 0.12 0.36 0.91 -0.75 4.13 4.77 1oi0A1 VAL 69 HB 0.05 -0.05 -0.12 -0.04 2.12 1.96 1oi0A1 VAL 69 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 1oi0A1 VAL 69 HG23 0.12 -0.00 -0.23 -0.04 0.95 0.80 1oi0A1 HIS 70 H 0.08 0.62 0.35 -0.55 8.41 8.91 1oi0A1 HIS 70 HA -0.04 0.25 0.68 -0.75 4.63 4.77 1oi0A1 HIS 70 HB2 0.01 0.14 0.20 -0.04 3.26 3.57 1oi0A1 HIS 70 HB3 0.02 -0.08 -0.06 -0.04 3.20 3.04 1oi0A1 HIS 70 HD2 0.20 0.15 -0.12 -0.04 6.97 7.16 1oi0A1 HIS 70 HE1 0.25 -0.05 -0.11 -0.04 7.75 7.79 1oi0A1 SER 71 H 0.17 0.43 0.26 -0.55 8.46 8.77 1oi0A1 SER 71 HA 0.03 0.31 1.18 -0.75 4.49 5.26 1oi0A1 SER 71 HB2 0.32 0.06 -0.03 -0.04 3.95 4.26 1oi0A1 SER 71 HB3 0.16 -0.06 -0.04 -0.04 3.93 3.95 1oi0A1 HIS 72 H 0.26 0.57 0.42 -0.55 8.41 9.11 1oi0A1 HIS 72 HA 0.14 0.15 0.93 -0.75 4.63 5.10 1oi0A1 HIS 72 HB2 0.10 0.09 0.27 -0.04 3.26 3.68 1oi0A1 HIS 72 HB3 0.09 -0.17 0.14 -0.04 3.20 3.22 1oi0A1 HIS 72 HD2 0.18 0.18 -0.20 -0.04 6.97 7.09 1oi0A1 HIS 72 HE1 0.05 0.21 -0.08 -0.04 7.75 7.89 1oi0A1 PRO 73 HA 0.48 0.07 0.52 -0.51 4.44 5.00 1oi0A1 PRO 73 HB2 -0.03 -0.04 0.10 -0.04 2.28 2.27 1oi0A1 PRO 73 HB3 0.02 0.12 0.07 -0.04 2.02 2.18 1oi0A1 PRO 73 HG2 0.03 -0.07 0.05 -0.04 2.03 2.01 1oi0A1 PRO 73 HG3 0.02 0.16 0.09 -0.04 2.03 2.27 1oi0A1 PRO 73 HD2 0.12 0.04 0.26 -0.04 3.68 4.06 1oi0A1 PRO 73 HD3 0.17 0.22 -0.00 -0.04 3.65 4.00 1oi0A1 SER 74 H 0.12 0.05 -0.21 -0.55 8.46 7.86 1oi0A1 SER 74 HA 0.01 0.19 0.74 -0.75 4.49 4.68 1oi0A1 SER 74 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 1oi0A1 SER 74 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1oi0A1 PRO 75 HA 0.09 0.36 0.49 -0.51 4.44 4.87 1oi0A1 PRO 75 HB2 0.06 -0.01 0.18 -0.04 2.28 2.46 1oi0A1 PRO 75 HB3 0.14 0.04 0.04 -0.04 2.02 2.20 1oi0A1 PRO 75 HG2 0.04 0.00 -0.01 -0.04 2.03 2.02 1oi0A1 PRO 75 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 1oi0A1 PRO 75 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 1oi0A1 PRO 75 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 1oi0A1 SER 76 H 0.11 0.21 -0.70 -0.55 8.46 7.53 1oi0A1 SER 76 HA 0.08 0.17 0.98 -0.75 4.49 4.96 1oi0A1 SER 76 HB2 0.05 0.01 -0.09 -0.04 3.95 3.88 1oi0A1 SER 76 HB3 0.08 0.01 0.03 -0.04 3.93 4.01 1oi0A1 CYS 77 H 0.09 0.17 0.03 -0.55 8.50 8.25 1oi0A1 CYS 77 HA 0.07 0.23 0.58 -0.75 4.58 4.70 1oi0A1 CYS 77 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.90 1oi0A1 CYS 77 HB3 0.10 0.00 -0.00 -0.04 2.97 3.03 1oi0A1 ARG 78 H 0.15 -0.04 -0.32 -0.55 8.46 7.70 1oi0A1 ARG 78 HA 0.15 0.16 0.57 -0.75 4.34 4.47 1oi0A1 ARG 78 HB2 0.07 -0.05 -0.04 -0.04 1.90 1.83 1oi0A1 ARG 78 HB3 0.05 0.11 0.02 -0.04 1.80 1.94 1oi0A1 ARG 78 HG2 0.09 0.05 -0.02 -0.04 1.67 1.74 1oi0A1 ARG 78 HG3 0.08 -0.15 -0.02 -0.04 1.67 1.54 1oi0A1 ARG 78 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1oi0A1 ARG 78 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1oi0A1 PRO 79 HA 0.05 0.07 0.58 -0.51 4.44 4.63 1oi0A1 PRO 79 HB2 -0.29 0.02 -0.04 -0.04 2.28 1.93 1oi0A1 PRO 79 HB3 -0.24 0.06 -0.03 -0.04 2.02 1.77 1oi0A1 PRO 79 HG2 -0.18 0.00 0.06 -0.04 2.03 1.86 1oi0A1 PRO 79 HG3 -0.59 0.12 0.03 -0.04 2.03 1.55 1oi0A1 PRO 79 HD2 -0.09 0.04 0.20 -0.04 3.68 3.79 1oi0A1 PRO 79 HD3 -0.67 0.22 0.12 -0.04 3.65 3.28 1oi0A1 SER 80 H -0.05 0.05 0.15 -0.55 8.46 8.06 1oi0A1 SER 80 HA -0.05 0.25 0.72 -0.75 4.49 4.65 1oi0A1 SER 80 HB2 -0.06 -0.04 0.18 -0.04 3.95 3.99 1oi0A1 SER 80 HB3 -0.05 0.16 0.06 -0.04 3.93 4.06 1oi0A1 GLU 81 H -0.07 0.20 0.15 -0.55 8.60 8.34 1oi0A1 GLU 81 HA -0.10 0.15 0.40 -0.75 4.29 3.99 1oi0A1 GLU 81 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.06 1oi0A1 GLU 81 HB3 -0.06 0.06 0.02 -0.04 1.99 1.97 1oi0A1 GLU 81 HG2 -0.05 -0.03 0.09 -0.04 2.34 2.32 1oi0A1 GLU 81 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 1oi0A1 GLU 82 H -0.09 0.06 -0.13 -0.55 8.60 7.89 1oi0A1 GLU 82 HA -0.11 0.12 0.36 -0.75 4.29 3.91 1oi0A1 GLU 82 HB2 -0.09 -0.06 0.04 -0.04 2.09 1.95 1oi0A1 GLU 82 HB3 -0.09 0.09 -0.05 -0.04 1.99 1.90 1oi0A1 GLU 82 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 1oi0A1 GLU 82 HG3 -0.06 0.05 0.02 -0.04 2.34 2.30 1oi0A1 ASP 83 H -0.19 -0.00 -0.35 -0.55 8.40 7.31 1oi0A1 ASP 83 HA -0.40 0.09 0.36 -0.75 4.63 3.93 1oi0A1 ASP 83 HB2 -0.35 0.06 0.13 -0.04 2.71 2.52 1oi0A1 ASP 83 HB3 -0.87 0.10 -0.06 -0.04 2.70 1.83 1oi0A1 LEU 84 H -0.37 0.40 -0.25 -0.55 8.37 7.60 1oi0A1 LEU 84 HA -0.49 0.04 0.29 -0.75 4.35 3.44 1oi0A1 LEU 84 HB2 -0.18 0.05 0.14 -0.04 1.64 1.61 1oi0A1 LEU 84 HB3 -0.13 0.01 -0.08 -0.04 1.64 1.40 1oi0A1 LEU 84 HG -0.05 0.07 -0.15 -0.04 1.64 1.47 1oi0A1 LEU 84 HD13 -0.21 0.03 -0.09 -0.04 0.93 0.62 1oi0A1 LEU 84 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 1oi0A1 SER 85 H -0.21 0.34 -0.33 -0.55 8.46 7.72 1oi0A1 SER 85 HA -0.09 0.05 0.41 -0.75 4.49 4.10 1oi0A1 SER 85 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 1oi0A1 SER 85 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.85 1oi0A1 LEU 86 H -0.27 0.31 -0.31 -0.55 8.37 7.55 1oi0A1 LEU 86 HA -0.09 0.02 0.50 -0.75 4.35 4.03 1oi0A1 LEU 86 HB2 -0.15 -0.05 0.06 -0.04 1.64 1.46 1oi0A1 LEU 86 HB3 -0.27 0.14 0.19 -0.04 1.64 1.66 1oi0A1 LEU 86 HG -0.02 0.05 -0.34 -0.04 1.64 1.29 1oi0A1 LEU 86 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1oi0A1 LEU 86 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.69 1oi0A1 PHE 87 H -0.33 0.55 -0.04 -0.55 8.34 7.97 1oi0A1 PHE 87 HA -1.35 0.01 0.28 -0.75 4.62 2.81 1oi0A1 PHE 87 HB2 -0.24 0.11 0.03 -0.04 3.15 3.01 1oi0A1 PHE 87 HB3 -0.39 0.01 -0.08 -0.04 3.06 2.56 1oi0A1 PHE 87 HD2 -0.31 -0.08 -0.14 -0.04 7.28 6.71 1oi0A1 PHE 87 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.06 1oi0A1 PHE 87 HZ 0.07 -0.00 -0.20 -0.04 7.32 7.15 1oi0A1 THR 88 H -0.06 0.29 -0.32 -0.55 8.28 7.64 1oi0A1 THR 88 HA 0.01 0.12 0.50 -0.75 4.39 4.26 1oi0A1 THR 88 HB 0.00 -0.11 0.07 -0.04 4.32 4.23 1oi0A1 THR 88 HG23 -0.01 0.10 0.08 -0.04 1.22 1.36 1oi0A1 ARG 89 H -0.06 0.33 -0.33 -0.55 8.46 7.85 1oi0A1 ARG 89 HA 0.07 -0.02 0.42 -0.75 4.34 4.06 1oi0A1 ARG 89 HB2 0.04 0.16 0.14 -0.04 1.90 2.20 1oi0A1 ARG 89 HB3 0.26 -0.11 0.03 -0.04 1.80 1.93 1oi0A1 ARG 89 HG2 0.05 -0.10 0.05 -0.04 1.67 1.63 1oi0A1 ARG 89 HG3 -0.00 0.42 0.19 -0.04 1.67 2.24 1oi0A1 ARG 89 HD2 0.09 -0.00 0.04 -0.04 3.22 3.31 1oi0A1 ARG 89 HD3 0.10 -0.08 0.01 -0.04 3.22 3.22 1oi0A1 PHE 90 H -0.18 0.46 -0.12 -0.55 8.34 7.95 1oi0A1 PHE 90 HA 0.06 0.02 0.39 -0.75 4.62 4.33 1oi0A1 PHE 90 HB2 0.04 -0.11 0.09 -0.04 3.15 3.12 1oi0A1 PHE 90 HB3 0.04 0.17 -0.12 -0.04 3.06 3.11 1oi0A1 PHE 90 HD2 0.04 -0.01 -0.31 -0.04 7.28 6.96 1oi0A1 PHE 90 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 1oi0A1 PHE 90 HZ 0.05 -0.03 -0.11 -0.04 7.32 7.19 1oi0A1 GLY 91 H 0.20 0.03 0.06 -0.55 8.43 8.17 1oi0A1 GLY 91 HA2 0.08 0.00 0.29 -0.51 4.01 3.87 1oi0A1 GLY 91 HA3 -0.02 0.07 0.52 -0.51 4.01 4.06 1oi0A1 LYS 92 H -0.07 0.25 0.26 -0.55 8.42 8.31 1oi0A1 LYS 92 HA -0.18 0.07 0.70 -0.75 4.32 4.16 1oi0A1 LYS 92 HB2 -0.59 0.03 0.18 -0.04 1.87 1.45 1oi0A1 LYS 92 HB3 -0.59 -0.07 0.13 -0.04 1.79 1.22 1oi0A1 LYS 92 HG2 -0.08 -0.00 0.02 -0.04 1.46 1.36 1oi0A1 LYS 92 HG3 -0.02 -0.00 0.13 -0.04 1.46 1.52 1oi0A1 LYS 92 HD2 0.10 0.01 0.05 -0.04 1.69 1.81 1oi0A1 LYS 92 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.60 1oi0A1 LYS 92 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1oi0A1 LYS 92 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1oi0A1 TYR 93 H -0.20 0.73 0.35 -0.55 8.29 8.62 1oi0A1 TYR 93 HA -0.12 0.34 1.12 -0.75 4.56 5.14 1oi0A1 TYR 93 HB2 -0.11 -0.07 -0.05 -0.04 3.06 2.79 1oi0A1 TYR 93 HB3 -0.10 -0.01 -0.06 -0.04 2.98 2.76 1oi0A1 TYR 93 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 1oi0A1 TYR 93 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.76 1oi0A1 HIS 94 H -0.01 0.62 0.30 -0.55 8.41 8.77 1oi0A1 HIS 94 HA -0.10 0.31 1.03 -0.75 4.63 5.12 1oi0A1 HIS 94 HB2 -1.33 -0.03 0.00 -0.04 3.26 1.87 1oi0A1 HIS 94 HB3 -0.77 0.01 -0.06 -0.04 3.20 2.34 1oi0A1 HIS 94 HD2 -0.32 0.03 -0.60 -0.04 6.97 6.03 1oi0A1 HIS 94 HE1 -0.39 0.37 0.14 -0.04 7.75 7.82 1oi0A1 ILE 95 H 0.06 0.55 0.39 -0.55 8.25 8.70 1oi0A1 ILE 95 HA 0.15 0.28 1.10 -0.75 4.18 4.97 1oi0A1 ILE 95 HB 0.05 -0.07 0.11 -0.04 1.89 1.94 1oi0A1 ILE 95 HG12 0.11 0.02 -0.16 -0.04 1.49 1.42 1oi0A1 ILE 95 HG13 0.02 -0.06 -0.18 -0.04 1.21 0.95 1oi0A1 ILE 95 HG23 0.15 0.00 -0.23 -0.04 0.93 0.81 1oi0A1 ILE 95 HD13 -0.14 -0.01 -0.16 -0.04 0.88 0.52 1oi0A1 ILE 96 H 0.21 0.67 0.41 -0.55 8.25 8.99 1oi0A1 ILE 96 HA -0.20 0.32 1.05 -0.75 4.18 4.60 1oi0A1 ILE 96 HB 0.17 0.06 0.11 -0.04 1.89 2.19 1oi0A1 ILE 96 HG12 -0.31 0.02 -0.12 -0.04 1.49 1.05 1oi0A1 ILE 96 HG13 0.30 -0.04 -0.36 -0.04 1.21 1.07 1oi0A1 ILE 96 HG23 -0.58 -0.01 -0.22 -0.04 0.93 0.09 1oi0A1 ILE 96 HD13 0.08 -0.00 -0.29 -0.04 0.88 0.63 1oi0A1 VAL 97 H -0.03 0.52 0.36 -0.55 8.24 8.53 1oi0A1 VAL 97 HA 0.19 0.29 1.10 -0.75 4.13 4.95 1oi0A1 VAL 97 HB 0.23 0.09 0.08 -0.04 2.12 2.48 1oi0A1 VAL 97 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.82 1oi0A1 VAL 97 HG23 0.15 0.00 -0.18 -0.04 0.95 0.89 1oi0A1 CYS 98 H 0.14 0.50 0.25 -0.55 8.50 8.84 1oi0A1 CYS 98 HA 0.20 0.19 0.98 -0.75 4.58 5.20 1oi0A1 CYS 98 HB2 0.09 0.13 -0.11 -0.04 2.97 3.05 1oi0A1 CYS 98 HB3 0.11 0.13 -0.43 -0.04 2.97 2.74 1oi0A1 TYR 99 H -0.01 0.55 0.10 -0.55 8.29 8.37 1oi0A1 TYR 99 HA -1.38 -0.01 0.34 -0.75 4.56 2.76 1oi0A1 TYR 99 HB2 -0.23 0.12 -0.06 -0.04 3.06 2.85 1oi0A1 TYR 99 HB3 -0.15 -0.10 -0.41 -0.04 2.98 2.28 1oi0A1 TYR 99 HD2 -0.30 -0.01 -0.12 -0.04 7.15 6.67 1oi0A1 TYR 99 HE2 -0.17 -0.01 -0.01 -0.04 6.85 6.61 1oi0A1 PRO 100 HA -1.74 0.09 0.31 -0.51 4.44 2.59 1oi0A1 PRO 100 HB2 -0.45 0.03 0.11 -0.04 2.28 1.92 1oi0A1 PRO 100 HB3 -0.91 0.04 0.10 -0.04 2.02 1.20 1oi0A1 PRO 100 HG2 -0.23 -0.12 -0.03 -0.04 2.03 1.61 1oi0A1 PRO 100 HG3 -0.23 0.02 0.06 -0.04 2.03 1.85 1oi0A1 PRO 100 HD2 -0.19 0.11 0.35 -0.04 3.68 3.92 1oi0A1 PRO 100 HD3 -0.25 0.09 0.14 -0.04 3.65 3.59 1oi0A1 TYR 101 H -0.38 0.58 0.24 -0.55 8.29 8.18 1oi0A1 TYR 101 HA 0.01 0.14 0.36 -0.75 4.56 4.32 1oi0A1 TYR 101 HB2 -0.06 0.15 0.14 -0.04 3.06 3.25 1oi0A1 TYR 101 HB3 -0.01 -0.01 0.16 -0.04 2.98 3.08 1oi0A1 TYR 101 HD2 0.01 0.06 -0.26 -0.04 7.15 6.92 1oi0A1 TYR 101 HE2 0.11 0.02 -0.19 -0.04 6.85 6.75 1oi0A1 ASP 102 H -0.04 0.03 -0.13 -0.55 8.40 7.71 1oi0A1 ASP 102 HA 0.02 0.19 0.52 -0.75 4.63 4.60 1oi0A1 ASP 102 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1oi0A1 ASP 102 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 1oi0A1 GLU 103 H 0.04 0.14 0.12 -0.55 8.60 8.35 1oi0A1 GLU 103 HA 0.09 0.11 0.27 -0.75 4.29 4.00 1oi0A1 GLU 103 HB2 0.08 0.03 0.03 -0.04 2.09 2.19 1oi0A1 GLU 103 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1oi0A1 GLU 103 HG2 0.05 -0.06 -0.03 -0.04 2.34 2.25 1oi0A1 GLU 103 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1oi0A1 ASN 104 H 0.07 0.00 -0.44 -0.55 8.53 7.62 1oi0A1 ASN 104 HA 0.16 0.25 0.90 -0.75 4.76 5.32 1oi0A1 ASN 104 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.81 1oi0A1 ASN 104 HB3 -0.11 0.04 0.17 -0.04 2.79 2.86 1oi0A1 ASN 104 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1oi0A1 ASN 104 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.67 1oi0A1 SER 105 H 0.16 0.68 -0.28 -0.55 8.46 8.48 1oi0A1 SER 105 HA 0.00 0.13 0.56 -0.75 4.49 4.42 1oi0A1 SER 105 HB2 0.11 0.08 0.18 -0.04 3.95 4.29 1oi0A1 SER 105 HB3 0.03 0.18 0.21 -0.04 3.93 4.31 1oi0A1 TRP 106 H -0.22 0.54 -0.24 -0.55 7.97 7.51 1oi0A1 TRP 106 HA 0.00 0.30 0.85 -0.75 4.62 5.02 1oi0A1 TRP 106 HB2 -0.01 -0.01 -0.04 -0.04 3.23 3.12 1oi0A1 TRP 106 HB3 0.00 0.02 -0.30 -0.04 3.23 2.92 1oi0A1 TRP 106 HD1 -0.02 -0.01 -0.32 -0.04 7.22 6.84 1oi0A1 TRP 106 HE1 -0.03 0.06 0.06 -0.04 10.20 10.24 1oi0A1 TRP 106 HE3 -0.06 0.05 -0.41 -0.04 7.59 7.12 1oi0A1 TRP 106 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 1oi0A1 TRP 106 HZ3 -0.10 -0.03 -0.15 -0.04 7.13 6.81 1oi0A1 TRP 106 HH2 -0.08 0.06 -0.01 -0.04 7.19 7.12 1oi0A1 LYS 107 H 0.23 0.60 0.38 -0.55 8.42 9.08 1oi0A1 LYS 107 HA -0.39 0.08 0.73 -0.75 4.32 3.99 1oi0A1 LYS 107 HB2 0.04 0.12 0.06 -0.04 1.87 2.05 1oi0A1 LYS 107 HB3 -0.38 -0.01 0.08 -0.04 1.79 1.45 1oi0A1 LYS 107 HG2 -0.28 0.06 0.05 -0.04 1.46 1.24 1oi0A1 LYS 107 HG3 -0.11 -0.07 -0.49 -0.04 1.46 0.74 1oi0A1 LYS 107 HD2 0.10 0.07 -0.17 -0.04 1.69 1.65 1oi0A1 LYS 107 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1oi0A1 LYS 107 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1oi0A1 LYS 107 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.83 1oi0A1 CYS 108 H -0.24 0.22 0.23 -0.55 8.50 8.17 1oi0A1 CYS 108 HA 0.02 0.27 1.05 -0.75 4.58 5.17 1oi0A1 CYS 108 HB2 0.24 -0.07 -0.13 -0.04 2.97 2.96 1oi0A1 CYS 108 HB3 0.02 0.18 -0.02 -0.04 2.97 3.11 1oi0A1 TYR 109 H 0.07 0.59 0.35 -0.55 8.29 8.75 1oi0A1 TYR 109 HA 0.06 0.20 0.92 -0.75 4.56 4.99 1oi0A1 TYR 109 HB2 -0.17 0.06 -0.01 -0.04 3.06 2.89 1oi0A1 TYR 109 HB3 0.12 -0.14 -0.18 -0.04 2.98 2.73 1oi0A1 TYR 109 HD2 0.08 0.09 -0.34 -0.04 7.15 6.93 1oi0A1 TYR 109 HE2 0.08 0.01 -0.06 -0.04 6.85 6.84 1oi0A1 ASN 110 H 0.18 0.37 0.25 -0.55 8.53 8.78 1oi0A1 ASN 110 HA 0.01 0.41 0.91 -0.75 4.76 5.34 1oi0A1 ASN 110 HB2 -0.00 -0.05 0.27 -0.04 2.88 3.06 1oi0A1 ASN 110 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 1oi0A1 ASN 110 HD21 0.07 -0.03 -0.00 -0.04 7.03 7.03 1oi0A1 ASN 110 HD22 0.06 0.05 -0.00 -0.04 7.74 7.81 1oi0A1 ARG 111 H -0.01 0.19 0.25 -0.55 8.46 8.34 1oi0A1 ARG 111 HA 0.13 0.25 0.25 -0.75 4.34 4.21 1oi0A1 ARG 111 HB2 0.03 0.13 0.21 -0.04 1.90 2.23 1oi0A1 ARG 111 HB3 0.02 -0.15 0.08 -0.04 1.80 1.71 1oi0A1 ARG 111 HG2 0.04 -0.13 -0.03 -0.04 1.67 1.50 1oi0A1 ARG 111 HG3 0.06 0.41 0.10 -0.04 1.67 2.20 1oi0A1 ARG 111 HD2 0.04 0.03 -0.07 -0.04 3.22 3.18 1oi0A1 ARG 111 HD3 0.02 -0.14 -0.02 -0.04 3.22 3.04 1oi0A1 LYS 112 H 0.08 -0.09 -0.55 -0.55 8.42 7.30 1oi0A1 LYS 112 HA 0.06 0.29 0.81 -0.75 4.32 4.72 1oi0A1 LYS 112 HB2 0.06 -0.08 -0.00 -0.04 1.87 1.80 1oi0A1 LYS 112 HB3 0.05 0.02 0.10 -0.04 1.79 1.91 1oi0A1 LYS 112 HG2 0.03 0.09 -0.09 -0.04 1.46 1.45 1oi0A1 LYS 112 HG3 0.03 -0.06 -0.16 -0.04 1.46 1.23 1oi0A1 LYS 112 HD2 0.03 0.00 -0.01 -0.04 1.69 1.66 1oi0A1 LYS 112 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1oi0A1 LYS 112 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1oi0A1 LYS 112 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1oi0A1 GLY 113 H 0.23 0.55 -0.20 -0.55 8.43 8.45 1oi0A1 GLY 113 HA2 0.37 0.06 0.22 -0.51 4.01 4.15 1oi0A1 GLY 113 HA3 0.12 0.12 0.52 -0.51 4.01 4.25 1oi0A1 GLU 114 H 0.17 -0.05 -0.15 -0.55 8.60 8.02 1oi0A1 GLU 114 HA 0.17 0.16 0.72 -0.75 4.29 4.59 1oi0A1 GLU 114 HB2 0.09 -0.10 0.04 -0.04 2.09 2.09 1oi0A1 GLU 114 HB3 0.08 0.09 0.01 -0.04 1.99 2.13 1oi0A1 GLU 114 HG2 0.07 0.05 -0.06 -0.04 2.34 2.36 1oi0A1 GLU 114 HG3 0.08 0.01 -0.23 -0.04 2.34 2.17 1oi0A1 GLU 115 H 0.16 0.11 0.19 -0.55 8.60 8.51 1oi0A1 GLU 115 HA -0.23 0.27 0.67 -0.75 4.29 4.24 1oi0A1 GLU 115 HB2 0.03 -0.01 0.16 -0.04 2.09 2.23 1oi0A1 GLU 115 HB3 -0.02 -0.07 0.14 -0.04 1.99 2.00 1oi0A1 GLU 115 HG2 -0.19 0.02 -0.10 -0.04 2.34 2.03 1oi0A1 GLU 115 HG3 -0.48 0.11 0.14 -0.04 2.34 2.08 1oi0A1 VAL 116 H -0.13 0.66 0.31 -0.55 8.24 8.53 1oi0A1 VAL 116 HA -0.01 0.13 0.87 -0.75 4.13 4.36 1oi0A1 VAL 116 HB 0.07 -0.03 0.06 -0.04 2.12 2.19 1oi0A1 VAL 116 HG13 0.08 0.03 -0.20 -0.04 0.97 0.84 1oi0A1 VAL 116 HG23 0.13 0.01 -0.33 -0.04 0.95 0.71 1oi0A1 GLU 117 H -0.01 0.08 0.13 -0.55 8.60 8.25 1oi0A1 GLU 117 HA -0.04 0.16 0.66 -0.75 4.29 4.31 1oi0A1 GLU 117 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 1oi0A1 GLU 117 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1oi0A1 GLU 117 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 1oi0A1 GLU 117 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1oi0A1 LEU 118 H 0.07 0.26 0.10 -0.55 8.37 8.26 1oi0A1 LEU 118 HA -0.11 0.31 0.63 -0.75 4.35 4.43 1oi0A1 LEU 118 HB2 0.33 -0.03 -0.01 -0.04 1.64 1.89 1oi0A1 LEU 118 HB3 -0.05 -0.02 -0.23 -0.04 1.64 1.29 1oi0A1 LEU 118 HG 0.02 0.02 -0.36 -0.04 1.64 1.28 1oi0A1 LEU 118 HD13 -0.09 -0.01 -0.22 -0.04 0.93 0.56 1oi0A1 LEU 118 HD23 -0.36 0.04 -0.20 -0.04 0.89 0.32 1oi0A1 GLU 119 H -0.07 0.57 0.16 -0.55 8.60 8.72 1oi0A1 GLU 119 HA 0.01 0.06 0.67 -0.75 4.29 4.27 1oi0A1 GLU 119 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 1oi0A1 GLU 119 HB3 -0.05 0.01 0.05 -0.04 1.99 1.95 1oi0A1 GLU 119 HG2 -0.02 0.08 -0.21 -0.04 2.34 2.15 1oi0A1 GLU 119 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1oi0A1 VAL 120 H 0.04 0.15 0.20 -0.55 8.24 8.08 1oi0A1 VAL 120 HA -0.07 0.27 0.69 -0.75 4.13 4.26 1oi0A1 VAL 120 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1oi0A1 VAL 120 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1oi0A1 VAL 120 HG23 0.11 0.02 0.00 -0.04 0.95 1.04 1oi0A1 VAL 121 H -0.07 0.47 0.21 -0.55 8.24 8.30 1oi0A1 VAL 121 HA -0.03 0.29 0.79 -0.75 4.13 4.43 1oi0A1 VAL 121 HB -0.03 0.01 0.03 -0.04 2.12 2.09 1oi0A1 VAL 121 HG13 -0.04 0.06 -0.26 -0.04 0.97 0.68 1oi0A1 VAL 121 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.76