============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 20 0.900 1.721 6.034 -15.914 -99.200 -91.000 TYR 31 0.840 4.154 8.011 -5.220 -99.200 -91.000 PHE 33 1.000 -1.264 5.711 -2.817 -99.200 -91.000 TYR 47 0.840 -10.546 -3.018 0.292 -99.200 -91.000 PHE 87 1.000 5.676 -2.690 -5.143 -99.200 -91.000 TYR 100 0.840 -19.073 -1.195 -10.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8iA1 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.57 2d8iA1 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.61 2d8iA1 SER 2 H 0.00 0.20 0.07 -0.55 8.46 8.19 2d8iA1 SER 2 HA 0.00 0.18 0.71 -0.75 4.49 4.62 2d8iA1 SER 2 HB2 -0.00 0.05 -0.22 -0.04 3.95 3.74 2d8iA1 SER 2 HB3 0.00 0.00 -0.06 -0.04 3.93 3.83 2d8iA1 SER 3 H 0.00 0.14 0.12 -0.55 8.46 8.18 2d8iA1 SER 3 HA 0.00 0.01 0.34 -0.75 4.49 4.09 2d8iA1 SER 3 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 2d8iA1 SER 3 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2d8iA1 GLY 4 H 0.00 0.12 -0.46 -0.55 8.43 7.54 2d8iA1 GLY 4 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2d8iA1 GLY 4 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2d8iA1 SER 5 H 0.01 0.10 0.12 -0.55 8.46 8.14 2d8iA1 SER 5 HA 0.01 0.09 0.50 -0.75 4.49 4.33 2d8iA1 SER 5 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2d8iA1 SER 5 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 2d8iA1 SER 6 H 0.00 0.12 0.07 -0.55 8.46 8.11 2d8iA1 SER 6 HA 0.00 0.30 0.58 -0.75 4.49 4.61 2d8iA1 SER 6 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2d8iA1 SER 6 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2d8iA1 GLY 7 H 0.01 0.31 -0.54 -0.55 8.43 7.66 2d8iA1 GLY 7 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2d8iA1 GLY 7 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 2d8iA1 GLU 8 H -0.00 0.09 0.15 -0.55 8.60 8.30 2d8iA1 GLU 8 HA 0.02 0.12 0.82 -0.75 4.29 4.49 2d8iA1 GLU 8 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 2d8iA1 GLU 8 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 2d8iA1 GLU 8 HG2 0.04 0.04 -0.04 -0.04 2.34 2.34 2d8iA1 GLU 8 HG3 0.05 -0.06 -0.09 -0.04 2.34 2.20 2d8iA1 ILE 9 H 0.01 0.16 0.11 -0.55 8.25 7.99 2d8iA1 ILE 9 HA 0.00 0.14 0.64 -0.75 4.18 4.20 2d8iA1 ILE 9 HB 0.01 -0.05 0.21 -0.04 1.89 2.02 2d8iA1 ILE 9 HG12 0.00 0.01 -0.00 -0.04 1.49 1.46 2d8iA1 ILE 9 HG13 0.00 0.16 -0.06 -0.04 1.21 1.27 2d8iA1 ILE 9 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 2d8iA1 ILE 9 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 2d8iA1 GLU 10 H 0.00 0.41 0.20 -0.55 8.60 8.66 2d8iA1 GLU 10 HA 0.01 0.11 0.65 -0.75 4.29 4.30 2d8iA1 GLU 10 HB2 0.01 0.06 -0.26 -0.04 2.09 1.86 2d8iA1 GLU 10 HB3 0.01 -0.12 -0.09 -0.04 1.99 1.75 2d8iA1 GLU 10 HG2 0.02 -0.00 -0.09 -0.04 2.34 2.23 2d8iA1 GLU 10 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 2d8iA1 ILE 11 H 0.00 0.15 0.11 -0.55 8.25 7.97 2d8iA1 ILE 11 HA -0.00 0.08 0.40 -0.75 4.18 3.90 2d8iA1 ILE 11 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2d8iA1 ILE 11 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 2d8iA1 ILE 11 HG13 0.00 -0.06 0.10 -0.04 1.21 1.21 2d8iA1 ILE 11 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2d8iA1 ILE 11 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2d8iA1 CYS 12 H 0.01 -0.04 -0.46 -0.55 8.50 7.45 2d8iA1 CYS 12 HA -0.00 0.25 0.92 -0.75 4.58 4.99 2d8iA1 CYS 12 HB2 0.01 -0.09 0.10 -0.04 2.97 2.95 2d8iA1 CYS 12 HB3 0.01 0.06 0.09 -0.04 2.97 3.08 2d8iA1 PRO 13 HA -0.02 0.01 0.43 -0.51 4.44 4.34 2d8iA1 PRO 13 HB2 -0.05 0.01 0.16 -0.04 2.28 2.36 2d8iA1 PRO 13 HB3 -0.02 0.07 0.19 -0.04 2.02 2.21 2d8iA1 PRO 13 HG2 -0.03 0.07 0.03 -0.04 2.03 2.06 2d8iA1 PRO 13 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2d8iA1 PRO 13 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 2d8iA1 PRO 13 HD3 -0.01 0.32 -0.20 -0.04 3.65 3.73 2d8iA1 LYS 14 H -0.11 0.01 0.19 -0.55 8.42 7.96 2d8iA1 LYS 14 HA -0.19 0.08 0.56 -0.75 4.32 4.02 2d8iA1 LYS 14 HB2 -0.23 -0.08 0.13 -0.04 1.87 1.65 2d8iA1 LYS 14 HB3 -0.31 0.07 0.12 -0.04 1.79 1.63 2d8iA1 LYS 14 HG2 -1.15 -0.04 -0.06 -0.04 1.46 0.17 2d8iA1 LYS 14 HG3 -1.02 0.02 0.05 -0.04 1.46 0.47 2d8iA1 LYS 14 HD2 -0.26 0.01 0.02 -0.04 1.69 1.42 2d8iA1 LYS 14 HD3 -0.19 -0.06 0.13 -0.04 1.68 1.52 2d8iA1 LYS 14 HE2 -0.30 0.01 -0.01 -0.04 2.99 2.66 2d8iA1 LYS 14 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.91 2d8iA1 VAL 15 H -0.13 0.78 0.40 -0.55 8.24 8.73 2d8iA1 VAL 15 HA -0.05 0.12 0.91 -0.75 4.13 4.36 2d8iA1 VAL 15 HB -0.03 0.05 0.01 -0.04 2.12 2.11 2d8iA1 VAL 15 HG13 -0.03 0.04 -0.13 -0.04 0.97 0.82 2d8iA1 VAL 15 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 2d8iA1 THR 16 H -0.04 0.13 0.16 -0.55 8.28 7.98 2d8iA1 THR 16 HA -0.04 0.13 0.85 -0.75 4.39 4.58 2d8iA1 THR 16 HB -0.04 0.02 0.00 -0.04 4.32 4.27 2d8iA1 THR 16 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 2d8iA1 GLN 17 H -0.03 0.65 0.32 -0.55 8.47 8.86 2d8iA1 GLN 17 HA -0.02 0.11 0.82 -0.75 4.36 4.52 2d8iA1 GLN 17 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.09 2d8iA1 GLN 17 HB3 -0.01 0.05 -0.24 -0.04 2.02 1.78 2d8iA1 GLN 17 HG2 -0.02 0.07 -0.04 -0.04 2.40 2.38 2d8iA1 GLN 17 HG3 -0.02 -0.10 -0.14 -0.04 2.39 2.08 2d8iA1 GLN 17 HE21 -0.00 -0.02 -0.18 -0.04 6.97 6.73 2d8iA1 GLN 17 HE22 0.00 0.05 -0.05 -0.04 7.69 7.65 2d8iA1 SER 18 H -0.01 0.19 0.12 -0.55 8.46 8.21 2d8iA1 SER 18 HA -0.02 0.18 0.90 -0.75 4.49 4.79 2d8iA1 SER 18 HB2 -0.01 0.00 -0.00 -0.04 3.95 3.90 2d8iA1 SER 18 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2d8iA1 ILE 19 H -0.03 0.42 0.24 -0.55 8.25 8.33 2d8iA1 ILE 19 HA -0.01 0.20 0.93 -0.75 4.18 4.55 2d8iA1 ILE 19 HB -0.08 -0.08 0.12 -0.04 1.89 1.81 2d8iA1 ILE 19 HG12 -0.04 0.10 -0.17 -0.04 1.49 1.33 2d8iA1 ILE 19 HG13 -0.03 -0.06 -0.47 -0.04 1.21 0.61 2d8iA1 ILE 19 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 2d8iA1 ILE 19 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2d8iA1 HIS 20 H 0.10 0.25 0.11 -0.55 8.41 8.33 2d8iA1 HIS 20 HA -0.06 0.20 1.07 -0.75 4.63 5.08 2d8iA1 HIS 20 HB2 -0.02 0.04 0.02 -0.04 3.26 3.25 2d8iA1 HIS 20 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.11 2d8iA1 HIS 20 HD2 -0.02 0.04 0.10 -0.04 6.97 7.04 2d8iA1 HIS 20 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 2d8iA1 ILE 21 H -0.06 0.62 0.39 -0.55 8.25 8.65 2d8iA1 ILE 21 HA -0.20 0.18 0.91 -0.75 4.18 4.31 2d8iA1 ILE 21 HB -0.11 -0.01 0.08 -0.04 1.89 1.81 2d8iA1 ILE 21 HG12 -0.19 0.04 -0.22 -0.04 1.49 1.07 2d8iA1 ILE 21 HG13 -0.20 0.06 -0.14 -0.04 1.21 0.90 2d8iA1 ILE 21 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.82 2d8iA1 ILE 21 HD13 -0.46 -0.03 -0.04 -0.04 0.88 0.31 2d8iA1 GLU 22 H -0.05 0.21 0.18 -0.55 8.60 8.39 2d8iA1 GLU 22 HA 0.11 0.28 1.06 -0.75 4.29 4.99 2d8iA1 GLU 22 HB2 0.04 -0.03 0.07 -0.04 2.09 2.12 2d8iA1 GLU 22 HB3 0.07 0.09 -0.02 -0.04 1.99 2.08 2d8iA1 GLU 22 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 2d8iA1 GLU 22 HG3 0.26 -0.04 -0.37 -0.04 2.34 2.15 2d8iA1 LYS 23 H 0.07 0.59 0.26 -0.55 8.42 8.79 2d8iA1 LYS 23 HA -0.00 0.13 0.87 -0.75 4.32 4.57 2d8iA1 LYS 23 HB2 -0.09 0.01 -0.01 -0.04 1.87 1.74 2d8iA1 LYS 23 HB3 -0.10 -0.06 0.10 -0.04 1.79 1.68 2d8iA1 LYS 23 HG2 0.00 -0.11 -0.22 -0.04 1.46 1.09 2d8iA1 LYS 23 HG3 -0.15 0.24 0.01 -0.04 1.46 1.52 2d8iA1 LYS 23 HD2 -1.73 -0.08 -0.00 -0.04 1.69 -0.17 2d8iA1 LYS 23 HD3 -0.44 0.37 0.02 -0.04 1.68 1.59 2d8iA1 LYS 23 HE2 -0.06 -0.16 -0.18 -0.04 2.99 2.55 2d8iA1 LYS 23 HE3 -0.23 -0.08 -0.67 -0.04 2.99 1.97 2d8iA1 SER 24 H -0.02 0.10 0.18 -0.55 8.46 8.17 2d8iA1 SER 24 HA 0.00 0.20 0.72 -0.75 4.49 4.66 2d8iA1 SER 24 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 2d8iA1 SER 24 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2d8iA1 ASP 25 H -0.04 0.12 0.12 -0.55 8.40 8.05 2d8iA1 ASP 25 HA -0.02 0.16 0.67 -0.75 4.63 4.68 2d8iA1 ASP 25 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.65 2d8iA1 ASP 25 HB3 -0.02 -0.07 0.07 -0.04 2.70 2.64 2d8iA1 THR 26 H -0.03 0.20 0.09 -0.55 8.28 8.00 2d8iA1 THR 26 HA -0.09 0.35 0.46 -0.75 4.39 4.36 2d8iA1 THR 26 HB -0.03 0.09 -0.06 -0.04 4.32 4.27 2d8iA1 THR 26 HG23 -0.04 0.02 -0.24 -0.04 1.22 0.92 2d8iA1 ALA 27 H -0.02 -0.03 -0.19 -0.55 8.40 7.61 2d8iA1 ALA 27 HA -0.01 0.13 0.36 -0.75 4.34 4.06 2d8iA1 ALA 27 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 2d8iA1 ALA 28 H -0.03 -0.03 -0.51 -0.55 8.40 7.28 2d8iA1 ALA 28 HA -0.02 0.24 0.83 -0.75 4.34 4.65 2d8iA1 ALA 28 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.30 2d8iA1 ASP 29 H -0.04 0.01 0.09 -0.55 8.40 7.91 2d8iA1 ASP 29 HA -0.04 0.05 0.50 -0.75 4.63 4.39 2d8iA1 ASP 29 HB2 -0.06 -0.02 0.34 -0.04 2.71 2.92 2d8iA1 ASP 29 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.72 2d8iA1 THR 30 H -0.05 0.27 0.33 -0.55 8.28 8.28 2d8iA1 THR 30 HA -0.26 0.13 0.95 -0.75 4.39 4.46 2d8iA1 THR 30 HB -0.04 0.01 0.06 -0.04 4.32 4.31 2d8iA1 THR 30 HG23 -0.05 -0.02 -0.29 -0.04 1.22 0.82 2d8iA1 TYR 31 H -0.53 0.21 0.14 -0.55 8.29 7.57 2d8iA1 TYR 31 HA 0.09 -0.10 0.35 -0.75 4.56 4.15 2d8iA1 TYR 31 HB2 0.18 0.13 0.07 -0.04 3.06 3.41 2d8iA1 TYR 31 HB3 0.38 -0.20 0.18 -0.04 2.98 3.30 2d8iA1 TYR 31 HD2 0.09 -0.02 0.09 -0.04 7.15 7.27 2d8iA1 TYR 31 HE2 0.06 0.06 -0.08 -0.04 6.85 6.85 2d8iA1 GLY 32 H 0.31 -0.04 0.20 -0.55 8.43 8.36 2d8iA1 GLY 32 HA2 0.11 0.34 0.84 -0.51 4.01 4.79 2d8iA1 GLY 32 HA3 0.12 -0.03 0.36 -0.51 4.01 3.95 2d8iA1 PHE 33 H 0.45 0.12 0.05 -0.55 8.34 8.41 2d8iA1 PHE 33 HA 0.03 0.26 0.91 -0.75 4.62 5.07 2d8iA1 PHE 33 HB2 0.00 0.20 0.19 -0.04 3.15 3.51 2d8iA1 PHE 33 HB3 0.01 -0.23 0.10 -0.04 3.06 2.90 2d8iA1 PHE 33 HD2 -0.01 -0.07 -0.00 -0.04 7.28 7.16 2d8iA1 PHE 33 HE2 -0.22 0.03 -0.09 -0.04 7.38 7.07 2d8iA1 PHE 33 HZ -0.16 0.04 -0.11 -0.04 7.32 7.05 2d8iA1 SER 34 H -0.01 0.20 0.24 -0.55 8.46 8.35 2d8iA1 SER 34 HA -0.32 0.24 0.80 -0.75 4.49 4.46 2d8iA1 SER 34 HB2 -0.07 0.06 -0.05 -0.04 3.95 3.86 2d8iA1 SER 34 HB3 -0.07 0.10 -0.02 -0.04 3.93 3.89 2d8iA1 LEU 35 H -0.18 0.25 0.12 -0.55 8.37 8.01 2d8iA1 LEU 35 HA -0.02 0.11 0.93 -0.75 4.35 4.61 2d8iA1 LEU 35 HB2 -0.14 0.01 0.04 -0.04 1.64 1.52 2d8iA1 LEU 35 HB3 -0.03 0.06 -0.13 -0.04 1.64 1.49 2d8iA1 LEU 35 HG -0.29 0.01 -0.30 -0.04 1.64 1.03 2d8iA1 LEU 35 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 2d8iA1 LEU 35 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 2d8iA1 SER 36 H 0.05 0.66 0.25 -0.55 8.46 8.88 2d8iA1 SER 36 HA 0.02 0.15 0.90 -0.75 4.49 4.81 2d8iA1 SER 36 HB2 0.03 -0.07 -0.03 -0.04 3.95 3.84 2d8iA1 SER 36 HB3 0.08 0.11 0.02 -0.04 3.93 4.10 2d8iA1 SER 37 H 0.04 0.16 0.18 -0.55 8.46 8.30 2d8iA1 SER 37 HA 0.09 0.32 1.09 -0.75 4.49 5.24 2d8iA1 SER 37 HB2 0.04 0.03 -0.05 -0.04 3.95 3.93 2d8iA1 SER 37 HB3 0.03 0.01 -0.07 -0.04 3.93 3.86 2d8iA1 VAL 38 H 0.17 0.85 0.29 -0.55 8.24 9.00 2d8iA1 VAL 38 HA 0.04 0.14 0.97 -0.75 4.13 4.53 2d8iA1 VAL 38 HB 0.16 -0.01 0.06 -0.04 2.12 2.28 2d8iA1 VAL 38 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.72 2d8iA1 VAL 38 HG23 -0.03 0.01 -0.34 -0.04 0.95 0.56 2d8iA1 GLU 39 H 0.03 0.19 0.11 -0.55 8.60 8.37 2d8iA1 GLU 39 HA 0.04 0.19 0.70 -0.75 4.29 4.47 2d8iA1 GLU 39 HB2 0.02 0.01 -0.00 -0.04 2.09 2.08 2d8iA1 GLU 39 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2d8iA1 GLU 39 HG2 0.02 -0.10 -0.31 -0.04 2.34 1.91 2d8iA1 GLU 39 HG3 0.02 0.05 -0.16 -0.04 2.34 2.20 2d8iA1 GLU 40 H 0.03 0.55 0.04 -0.55 8.60 8.69 2d8iA1 GLU 40 HA 0.01 0.09 0.78 -0.75 4.29 4.42 2d8iA1 GLU 40 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 2d8iA1 GLU 40 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 2d8iA1 GLU 40 HG2 0.00 0.08 -0.15 -0.04 2.34 2.23 2d8iA1 GLU 40 HG3 0.02 -0.07 -0.77 -0.04 2.34 1.49 2d8iA1 ASP 41 H 0.01 0.20 0.11 -0.55 8.40 8.18 2d8iA1 ASP 41 HA 0.01 0.06 0.34 -0.75 4.63 4.29 2d8iA1 ASP 41 HB2 0.02 0.23 -0.03 -0.04 2.71 2.89 2d8iA1 ASP 41 HB3 0.01 0.04 0.26 -0.04 2.70 2.97 2d8iA1 GLY 42 H 0.01 0.02 -0.39 -0.55 8.43 7.53 2d8iA1 GLY 42 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 2d8iA1 GLY 42 HA3 0.01 0.18 0.55 -0.51 4.01 4.24 2d8iA1 ILE 43 H 0.02 0.40 -0.73 -0.55 8.25 7.39 2d8iA1 ILE 43 HA 0.02 0.09 0.70 -0.75 4.18 4.24 2d8iA1 ILE 43 HB 0.03 0.04 0.20 -0.04 1.89 2.12 2d8iA1 ILE 43 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.41 2d8iA1 ILE 43 HG13 0.02 0.09 -0.07 -0.04 1.21 1.20 2d8iA1 ILE 43 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 2d8iA1 ILE 43 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 2d8iA1 ARG 44 H 0.02 0.22 0.17 -0.55 8.46 8.33 2d8iA1 ARG 44 HA 0.05 0.08 0.61 -0.75 4.34 4.33 2d8iA1 ARG 44 HB2 0.02 0.01 0.05 -0.04 1.90 1.95 2d8iA1 ARG 44 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 2d8iA1 ARG 44 HG2 0.04 0.06 -0.18 -0.04 1.67 1.55 2d8iA1 ARG 44 HG3 0.03 -0.07 -0.11 -0.04 1.67 1.48 2d8iA1 ARG 44 HD2 0.02 0.08 0.00 -0.04 3.22 3.28 2d8iA1 ARG 44 HD3 0.02 0.05 -0.18 -0.04 3.22 3.07 2d8iA1 ARG 45 H 0.10 0.62 0.34 -0.55 8.46 8.97 2d8iA1 ARG 45 HA -0.03 0.15 0.96 -0.75 4.34 4.68 2d8iA1 ARG 45 HB2 0.29 0.09 0.11 -0.04 1.90 2.36 2d8iA1 ARG 45 HB3 -0.16 0.03 0.06 -0.04 1.80 1.69 2d8iA1 ARG 45 HG2 0.07 -0.01 -0.01 -0.04 1.67 1.67 2d8iA1 ARG 45 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 2d8iA1 ARG 45 HD2 0.03 -0.04 -0.23 -0.04 3.22 2.94 2d8iA1 ARG 45 HD3 0.06 -0.17 -0.98 -0.04 3.22 2.09 2d8iA1 LEU 46 H -0.25 0.30 0.26 -0.55 8.37 8.14 2d8iA1 LEU 46 HA 0.03 0.34 1.13 -0.75 4.35 5.09 2d8iA1 LEU 46 HB2 -0.11 0.05 0.12 -0.04 1.64 1.66 2d8iA1 LEU 46 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.41 2d8iA1 LEU 46 HG -0.02 -0.04 -0.14 -0.04 1.64 1.40 2d8iA1 LEU 46 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.65 2d8iA1 LEU 46 HD23 -0.01 0.02 -0.36 -0.04 0.89 0.50 2d8iA1 TYR 47 H 0.13 0.76 0.31 -0.55 8.29 8.95 2d8iA1 TYR 47 HA 0.03 0.08 0.82 -0.75 4.56 4.73 2d8iA1 TYR 47 HB2 0.01 -0.07 -0.04 -0.04 3.06 2.92 2d8iA1 TYR 47 HB3 0.02 0.16 0.04 -0.04 2.98 3.16 2d8iA1 TYR 47 HD2 0.02 0.12 -0.20 -0.04 7.15 7.04 2d8iA1 TYR 47 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 2d8iA1 VAL 48 H 0.12 0.17 0.09 -0.55 8.24 8.07 2d8iA1 VAL 48 HA 0.12 0.17 0.60 -0.75 4.13 4.26 2d8iA1 VAL 48 HB 0.11 -0.23 0.25 -0.04 2.12 2.20 2d8iA1 VAL 48 HG13 0.18 -0.03 -0.22 -0.04 0.97 0.86 2d8iA1 VAL 48 HG23 0.16 0.01 -0.01 -0.04 0.95 1.07 2d8iA1 ASN 49 H 0.05 0.55 0.30 -0.55 8.53 8.88 2d8iA1 ASN 49 HA 0.05 0.21 0.76 -0.75 4.76 5.02 2d8iA1 ASN 49 HB2 0.02 0.03 -0.05 -0.04 2.88 2.84 2d8iA1 ASN 49 HB3 0.01 -0.09 0.00 -0.04 2.79 2.66 2d8iA1 ASN 49 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 2d8iA1 ASN 49 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2d8iA1 SER 50 H 0.06 0.14 0.26 -0.55 8.46 8.37 2d8iA1 SER 50 HA 0.05 0.19 0.69 -0.75 4.49 4.67 2d8iA1 SER 50 HB2 0.03 0.07 -0.22 -0.04 3.95 3.79 2d8iA1 SER 50 HB3 0.04 -0.02 -0.01 -0.04 3.93 3.89 2d8iA1 VAL 51 H 0.06 0.28 0.09 -0.55 8.24 8.12 2d8iA1 VAL 51 HA 0.16 0.05 0.68 -0.75 4.13 4.26 2d8iA1 VAL 51 HB 0.05 0.04 -0.08 -0.04 2.12 2.08 2d8iA1 VAL 51 HG13 0.03 0.07 -0.29 -0.04 0.97 0.74 2d8iA1 VAL 51 HG23 0.10 -0.03 -0.62 -0.04 0.95 0.35 2d8iA1 LYS 52 H 0.11 0.07 -0.16 -0.55 8.42 7.89 2d8iA1 LYS 52 HA 0.05 0.08 0.44 -0.75 4.32 4.13 2d8iA1 LYS 52 HB2 0.05 0.05 -0.13 -0.04 1.87 1.80 2d8iA1 LYS 52 HB3 0.07 0.15 0.11 -0.04 1.79 2.08 2d8iA1 LYS 52 HG2 0.13 -0.19 0.05 -0.04 1.46 1.41 2d8iA1 LYS 52 HG3 0.07 -0.12 0.00 -0.04 1.46 1.37 2d8iA1 LYS 52 HD2 0.05 0.15 -0.27 -0.04 1.69 1.58 2d8iA1 LYS 52 HD3 0.08 0.23 -0.09 -0.04 1.68 1.85 2d8iA1 LYS 52 HE2 0.17 -0.14 0.09 -0.04 2.99 3.06 2d8iA1 LYS 52 HE3 0.11 -0.40 0.13 -0.04 2.99 2.78 2d8iA1 GLU 53 H 0.03 0.16 0.19 -0.55 8.60 8.43 2d8iA1 GLU 53 HA 0.02 0.11 0.40 -0.75 4.29 4.06 2d8iA1 GLU 53 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 2d8iA1 GLU 53 HB3 0.01 -0.08 0.19 -0.04 1.99 2.08 2d8iA1 GLU 53 HG2 0.01 0.02 -0.25 -0.04 2.34 2.08 2d8iA1 GLU 53 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2d8iA1 THR 54 H 0.02 0.08 -0.04 -0.55 8.28 7.80 2d8iA1 THR 54 HA 0.01 0.17 0.49 -0.75 4.39 4.31 2d8iA1 THR 54 HB 0.01 0.05 0.18 -0.04 4.32 4.52 2d8iA1 THR 54 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 2d8iA1 GLY 55 H 0.02 0.66 -0.54 -0.55 8.43 8.02 2d8iA1 GLY 55 HA2 0.03 0.26 0.78 -0.51 4.01 4.57 2d8iA1 GLY 55 HA3 0.04 -0.13 0.21 -0.51 4.01 3.62 2d8iA1 LEU 56 H 0.05 0.01 0.13 -0.55 8.37 8.02 2d8iA1 LEU 56 HA -0.01 0.30 0.86 -0.75 4.35 4.75 2d8iA1 LEU 56 HB2 0.05 -0.08 0.06 -0.04 1.64 1.63 2d8iA1 LEU 56 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 2d8iA1 LEU 56 HG 0.04 -0.12 -0.10 -0.04 1.64 1.42 2d8iA1 LEU 56 HD13 0.09 0.08 -0.15 -0.04 0.93 0.91 2d8iA1 LEU 56 HD23 0.00 0.07 -0.03 -0.04 0.89 0.89 2d8iA1 ALA 57 H -0.02 -0.02 0.12 -0.55 8.40 7.94 2d8iA1 ALA 57 HA -0.20 0.12 0.33 -0.75 4.34 3.84 2d8iA1 ALA 57 HB3 -0.26 -0.00 0.06 -0.04 1.41 1.17 2d8iA1 SER 58 H -0.02 0.04 -0.28 -0.55 8.46 7.65 2d8iA1 SER 58 HA -0.02 0.27 0.36 -0.75 4.49 4.34 2d8iA1 SER 58 HB2 0.01 -0.00 -0.11 -0.04 3.95 3.80 2d8iA1 SER 58 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2d8iA1 LYS 59 H -0.01 0.11 -0.18 -0.55 8.42 7.79 2d8iA1 LYS 59 HA -0.01 0.02 0.29 -0.75 4.32 3.86 2d8iA1 LYS 59 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 2d8iA1 LYS 59 HB3 -0.01 0.01 0.14 -0.04 1.79 1.88 2d8iA1 LYS 59 HG2 -0.02 -0.15 0.10 -0.04 1.46 1.35 2d8iA1 LYS 59 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.45 2d8iA1 LYS 59 HD2 -0.01 0.17 0.15 -0.04 1.69 1.96 2d8iA1 LYS 59 HD3 -0.02 -0.14 0.10 -0.04 1.68 1.58 2d8iA1 LYS 59 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2d8iA1 LYS 59 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.92 2d8iA1 LYS 60 H -0.05 0.39 -0.61 -0.55 8.42 7.59 2d8iA1 LYS 60 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 2d8iA1 LYS 60 HB2 -0.10 0.06 0.18 -0.04 1.87 1.97 2d8iA1 LYS 60 HB3 -0.10 -0.07 -0.05 -0.04 1.79 1.53 2d8iA1 LYS 60 HG2 -0.08 0.06 0.01 -0.04 1.46 1.40 2d8iA1 LYS 60 HG3 -0.14 -0.17 -0.18 -0.04 1.46 0.93 2d8iA1 LYS 60 HD2 -0.14 -0.03 -0.04 -0.04 1.69 1.43 2d8iA1 LYS 60 HD3 -0.09 0.03 0.03 -0.04 1.68 1.61 2d8iA1 LYS 60 HE2 -0.12 -0.05 0.04 -0.04 2.99 2.82 2d8iA1 LYS 60 HE3 -0.24 -0.06 0.12 -0.04 2.99 2.76 2d8iA1 GLY 61 H -0.07 0.31 0.18 -0.55 8.43 8.30 2d8iA1 GLY 61 HA2 -0.03 0.10 0.27 -0.51 4.01 3.85 2d8iA1 GLY 61 HA3 -0.03 0.00 0.45 -0.51 4.01 3.92 2d8iA1 LEU 62 H -0.06 0.47 0.30 -0.55 8.37 8.53 2d8iA1 LEU 62 HA -0.04 0.18 0.91 -0.75 4.35 4.64 2d8iA1 LEU 62 HB2 -0.14 0.04 -0.11 -0.04 1.64 1.39 2d8iA1 LEU 62 HB3 -0.08 -0.07 -0.14 -0.04 1.64 1.31 2d8iA1 LEU 62 HG -0.13 0.08 -0.19 -0.04 1.64 1.36 2d8iA1 LEU 62 HD13 -0.43 -0.02 -0.04 -0.04 0.93 0.39 2d8iA1 LEU 62 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2d8iA1 LYS 63 H 0.01 0.19 0.10 -0.55 8.42 8.17 2d8iA1 LYS 63 HA 0.02 0.10 0.52 -0.75 4.32 4.20 2d8iA1 LYS 63 HB2 0.01 0.10 -0.41 -0.04 1.87 1.53 2d8iA1 LYS 63 HB3 0.02 0.03 -0.24 -0.04 1.79 1.55 2d8iA1 LYS 63 HG2 0.02 -0.17 0.02 -0.04 1.46 1.29 2d8iA1 LYS 63 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 2d8iA1 LYS 63 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 2d8iA1 LYS 63 HD3 0.02 0.03 -0.20 -0.04 1.68 1.49 2d8iA1 LYS 63 HE2 0.01 0.09 -0.04 -0.04 2.99 3.01 2d8iA1 LYS 63 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 2d8iA1 ALA 64 H 0.04 0.16 -0.02 -0.55 8.40 8.03 2d8iA1 ALA 64 HA 0.07 -0.08 0.02 -0.75 4.34 3.60 2d8iA1 ALA 64 HB3 0.04 0.09 0.06 -0.04 1.41 1.56 2d8iA1 GLY 65 H 0.08 -0.03 0.33 -0.55 8.43 8.27 2d8iA1 GLY 65 HA2 0.07 0.07 0.33 -0.51 4.01 3.97 2d8iA1 GLY 65 HA3 0.05 0.17 0.91 -0.51 4.01 4.62 2d8iA1 ASP 66 H 0.09 -0.09 0.32 -0.55 8.40 8.17 2d8iA1 ASP 66 HA 0.08 0.23 0.68 -0.75 4.63 4.87 2d8iA1 ASP 66 HB2 0.05 -0.09 0.20 -0.04 2.71 2.84 2d8iA1 ASP 66 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 2d8iA1 GLU 67 H 0.02 0.19 0.21 -0.55 8.60 8.48 2d8iA1 GLU 67 HA -0.28 0.28 1.11 -0.75 4.29 4.65 2d8iA1 GLU 67 HB2 0.13 0.08 -0.01 -0.04 2.09 2.25 2d8iA1 GLU 67 HB3 0.01 -0.06 0.22 -0.04 1.99 2.12 2d8iA1 GLU 67 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2d8iA1 GLU 67 HG3 -0.18 0.00 -0.38 -0.04 2.34 1.74 2d8iA1 ILE 68 H -0.31 0.65 0.20 -0.55 8.25 8.24 2d8iA1 ILE 68 HA -0.09 0.06 0.71 -0.75 4.18 4.10 2d8iA1 ILE 68 HB -0.12 -0.02 0.06 -0.04 1.89 1.76 2d8iA1 ILE 68 HG12 -0.06 -0.03 -0.24 -0.04 1.49 1.12 2d8iA1 ILE 68 HG13 0.01 -0.00 -0.20 -0.04 1.21 0.97 2d8iA1 ILE 68 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2d8iA1 ILE 68 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 2d8iA1 LEU 69 H -0.08 0.42 0.37 -0.55 8.37 8.53 2d8iA1 LEU 69 HA -0.08 0.12 0.82 -0.75 4.35 4.46 2d8iA1 LEU 69 HB2 -0.06 0.01 0.26 -0.04 1.64 1.81 2d8iA1 LEU 69 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.61 2d8iA1 LEU 69 HG -0.07 0.09 0.21 -0.04 1.64 1.83 2d8iA1 LEU 69 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2d8iA1 LEU 69 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.76 2d8iA1 GLU 70 H -0.07 0.22 0.35 -0.55 8.60 8.55 2d8iA1 GLU 70 HA -0.06 0.27 0.94 -0.75 4.29 4.69 2d8iA1 GLU 70 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.02 2d8iA1 GLU 70 HB3 -0.05 -0.15 -0.02 -0.04 1.99 1.73 2d8iA1 GLU 70 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2d8iA1 GLU 70 HG3 -0.03 0.09 -0.03 -0.04 2.34 2.33 2d8iA1 ILE 71 H -0.10 0.55 0.21 -0.55 8.25 8.36 2d8iA1 ILE 71 HA -0.20 0.29 1.03 -0.75 4.18 4.55 2d8iA1 ILE 71 HB -0.35 0.01 0.05 -0.04 1.89 1.56 2d8iA1 ILE 71 HG12 -0.14 0.01 -0.15 -0.04 1.49 1.18 2d8iA1 ILE 71 HG13 -0.12 -0.15 -0.72 -0.04 1.21 0.18 2d8iA1 ILE 71 HG23 -0.68 0.02 -0.13 -0.04 0.93 0.10 2d8iA1 ILE 71 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 2d8iA1 ASN 72 H -0.16 0.61 0.24 -0.55 8.53 8.67 2d8iA1 ASN 72 HA -0.06 0.03 0.34 -0.75 4.76 4.32 2d8iA1 ASN 72 HB2 -0.45 0.13 -0.33 -0.04 2.88 2.19 2d8iA1 ASN 72 HB3 0.10 0.04 0.24 -0.04 2.79 3.12 2d8iA1 ASN 72 HD21 -0.65 0.02 -0.11 -0.04 7.03 6.25 2d8iA1 ASN 72 HD22 -0.04 0.01 0.11 -0.04 7.74 7.77 2d8iA1 ASN 73 H -0.06 0.02 -0.24 -0.55 8.53 7.70 2d8iA1 ASN 73 HA -0.02 -0.01 0.19 -0.75 4.76 4.17 2d8iA1 ASN 73 HB2 0.00 -0.07 -0.31 -0.04 2.88 2.46 2d8iA1 ASN 73 HB3 0.02 0.20 0.30 -0.04 2.79 3.28 2d8iA1 ASN 73 HD21 0.02 0.04 0.12 -0.04 7.03 7.17 2d8iA1 ASN 73 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2d8iA1 ARG 74 H -0.04 -0.08 -0.29 -0.55 8.46 7.49 2d8iA1 ARG 74 HA 0.03 0.19 0.84 -0.75 4.34 4.65 2d8iA1 ARG 74 HB2 0.05 0.21 0.01 -0.04 1.90 2.13 2d8iA1 ARG 74 HB3 0.11 -0.03 -0.09 -0.04 1.80 1.75 2d8iA1 ARG 74 HG2 0.13 0.13 -0.59 -0.04 1.67 1.30 2d8iA1 ARG 74 HG3 0.36 -0.03 -0.10 -0.04 1.67 1.85 2d8iA1 ARG 74 HD2 0.10 -0.07 -0.02 -0.04 3.22 3.19 2d8iA1 ARG 74 HD3 0.07 0.10 0.08 -0.04 3.22 3.42 2d8iA1 ALA 75 H 0.02 0.20 0.10 -0.55 8.40 8.18 2d8iA1 ALA 75 HA -0.01 0.17 0.67 -0.75 4.34 4.42 2d8iA1 ALA 75 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 2d8iA1 ALA 76 H -0.02 0.40 0.28 -0.55 8.40 8.52 2d8iA1 ALA 76 HA 0.00 0.02 0.26 -0.75 4.34 3.86 2d8iA1 ALA 76 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 2d8iA1 ASP 77 H -0.00 0.10 -0.13 -0.55 8.40 7.82 2d8iA1 ASP 77 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2d8iA1 ASP 77 HB2 0.01 -0.01 0.06 -0.04 2.71 2.74 2d8iA1 ASP 77 HB3 0.01 0.20 0.20 -0.04 2.70 3.06 2d8iA1 ALA 78 H 0.01 0.05 -0.40 -0.55 8.40 7.52 2d8iA1 ALA 78 HA 0.02 0.03 0.43 -0.75 4.34 4.06 2d8iA1 ALA 78 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 2d8iA1 LEU 79 H 0.04 0.40 -0.24 -0.55 8.37 8.02 2d8iA1 LEU 79 HA 0.05 -0.04 0.60 -0.75 4.35 4.21 2d8iA1 LEU 79 HB2 0.07 0.09 0.02 -0.04 1.64 1.78 2d8iA1 LEU 79 HB3 0.13 -0.13 -0.04 -0.04 1.64 1.56 2d8iA1 LEU 79 HG 0.08 0.17 -0.25 -0.04 1.64 1.60 2d8iA1 LEU 79 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.78 2d8iA1 LEU 79 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.93 2d8iA1 ASN 80 H 0.03 0.01 0.21 -0.55 8.53 8.24 2d8iA1 ASN 80 HA 0.02 0.34 0.88 -0.75 4.76 5.25 2d8iA1 ASN 80 HB2 0.01 -0.03 0.15 -0.04 2.88 2.98 2d8iA1 ASN 80 HB3 0.01 0.21 -0.02 -0.04 2.79 2.95 2d8iA1 ASN 80 HD21 0.00 0.10 0.04 -0.04 7.03 7.13 2d8iA1 ASN 80 HD22 0.00 0.04 0.03 -0.04 7.74 7.76 2d8iA1 SER 81 H 0.01 0.24 0.12 -0.55 8.46 8.29 2d8iA1 SER 81 HA 0.01 0.09 0.30 -0.75 4.49 4.14 2d8iA1 SER 81 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2d8iA1 SER 81 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 2d8iA1 SER 82 H 0.00 0.04 -0.38 -0.55 8.46 7.57 2d8iA1 SER 82 HA -0.01 0.10 0.37 -0.75 4.49 4.20 2d8iA1 SER 82 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 2d8iA1 SER 82 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2d8iA1 MET 83 H -0.00 0.04 -0.03 -0.55 8.47 7.93 2d8iA1 MET 83 HA -0.09 0.07 0.39 -0.75 4.52 4.13 2d8iA1 MET 83 HB2 0.03 -0.13 0.22 -0.04 2.15 2.23 2d8iA1 MET 83 HB3 0.02 0.06 -0.04 -0.04 2.03 2.03 2d8iA1 MET 83 HG2 -0.09 0.05 0.04 -0.04 2.63 2.59 2d8iA1 MET 83 HG3 -0.03 -0.04 0.08 -0.04 2.56 2.52 2d8iA1 MET 83 HE3 0.01 0.04 0.14 -0.04 2.10 2.25 2d8iA1 LEU 84 H 0.06 0.60 -0.17 -0.55 8.37 8.30 2d8iA1 LEU 84 HA 0.20 -0.01 0.23 -0.75 4.35 4.02 2d8iA1 LEU 84 HB2 0.03 0.09 -0.03 -0.04 1.64 1.69 2d8iA1 LEU 84 HB3 0.03 -0.01 -0.12 -0.04 1.64 1.50 2d8iA1 LEU 84 HG 0.07 0.00 -0.25 -0.04 1.64 1.42 2d8iA1 LEU 84 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 2d8iA1 LEU 84 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.76 2d8iA1 LYS 85 H 0.02 0.51 -0.35 -0.55 8.42 8.05 2d8iA1 LYS 85 HA 0.02 -0.02 0.37 -0.75 4.32 3.95 2d8iA1 LYS 85 HB2 0.00 0.02 0.14 -0.04 1.87 2.00 2d8iA1 LYS 85 HB3 -0.00 0.16 0.17 -0.04 1.79 2.07 2d8iA1 LYS 85 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.31 2d8iA1 LYS 85 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2d8iA1 LYS 85 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2d8iA1 LYS 85 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 2d8iA1 LYS 85 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2d8iA1 LYS 85 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2d8iA1 ASP 86 H -0.03 0.42 -0.07 -0.55 8.40 8.17 2d8iA1 ASP 86 HA -0.03 0.03 0.38 -0.75 4.63 4.26 2d8iA1 ASP 86 HB2 -0.10 -0.01 0.15 -0.04 2.71 2.71 2d8iA1 ASP 86 HB3 -0.28 0.04 0.10 -0.04 2.70 2.51 2d8iA1 PHE 87 H 0.02 0.54 -0.20 -0.55 8.34 8.14 2d8iA1 PHE 87 HA 0.04 0.04 0.38 -0.75 4.62 4.33 2d8iA1 PHE 87 HB2 0.02 0.10 0.06 -0.04 3.15 3.28 2d8iA1 PHE 87 HB3 0.03 -0.07 -0.08 -0.04 3.06 2.90 2d8iA1 PHE 87 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 2d8iA1 PHE 87 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2d8iA1 PHE 87 HZ 0.01 0.06 -0.05 -0.04 7.32 7.29 2d8iA1 LEU 88 H 0.15 0.48 -0.28 -0.55 8.37 8.18 2d8iA1 LEU 88 HA 0.21 -0.01 0.51 -0.75 4.35 4.31 2d8iA1 LEU 88 HB2 0.07 0.15 0.14 -0.04 1.64 1.96 2d8iA1 LEU 88 HB3 0.11 -0.07 0.08 -0.04 1.64 1.72 2d8iA1 LEU 88 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 2d8iA1 LEU 88 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.71 2d8iA1 LEU 88 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.64 2d8iA1 SER 89 H 0.12 0.31 -0.61 -0.55 8.46 7.74 2d8iA1 SER 89 HA 0.09 0.11 0.75 -0.75 4.49 4.68 2d8iA1 SER 89 HB2 0.04 0.09 0.16 -0.04 3.95 4.19 2d8iA1 SER 89 HB3 0.03 -0.09 0.22 -0.04 3.93 4.05 2d8iA1 GLN 90 H 0.26 0.24 -0.60 -0.55 8.47 7.82 2d8iA1 GLN 90 HA 0.10 0.17 0.94 -0.75 4.36 4.81 2d8iA1 GLN 90 HB2 0.23 0.14 0.04 -0.04 2.15 2.52 2d8iA1 GLN 90 HB3 0.15 -0.10 0.12 -0.04 2.02 2.15 2d8iA1 GLN 90 HG2 0.08 0.03 -0.14 -0.04 2.40 2.32 2d8iA1 GLN 90 HG3 0.15 0.18 -0.03 -0.04 2.39 2.65 2d8iA1 GLN 90 HE21 -0.09 0.05 -0.26 -0.04 6.97 6.63 2d8iA1 GLN 90 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 2d8iA1 PRO 91 HA 0.01 0.04 0.39 -0.51 4.44 4.38 2d8iA1 PRO 91 HB2 0.05 0.06 -0.02 -0.04 2.28 2.33 2d8iA1 PRO 91 HB3 0.02 -0.04 0.05 -0.04 2.02 2.02 2d8iA1 PRO 91 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 2d8iA1 PRO 91 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 2d8iA1 PRO 91 HD2 0.09 0.14 0.26 -0.04 3.68 4.13 2d8iA1 PRO 91 HD3 0.05 0.17 0.20 -0.04 3.65 4.02 2d8iA1 SER 92 H 0.14 0.17 -0.05 -0.55 8.46 8.17 2d8iA1 SER 92 HA 0.18 0.37 1.12 -0.75 4.49 5.40 2d8iA1 SER 92 HB2 0.13 0.04 0.03 -0.04 3.95 4.10 2d8iA1 SER 92 HB3 0.10 -0.03 -0.05 -0.04 3.93 3.90 2d8iA1 LEU 93 H 0.08 0.65 0.34 -0.55 8.37 8.88 2d8iA1 LEU 93 HA 0.03 0.17 0.87 -0.75 4.35 4.67 2d8iA1 LEU 93 HB2 -0.21 -0.04 0.02 -0.04 1.64 1.38 2d8iA1 LEU 93 HB3 -0.14 -0.07 -0.07 -0.04 1.64 1.31 2d8iA1 LEU 93 HG 0.12 0.12 -0.29 -0.04 1.64 1.54 2d8iA1 LEU 93 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.53 2d8iA1 LEU 93 HD23 0.06 -0.06 0.01 -0.04 0.89 0.86 2d8iA1 GLY 94 H -0.09 0.20 0.10 -0.55 8.43 8.09 2d8iA1 GLY 94 HA2 -0.02 0.23 1.04 -0.51 4.01 4.75 2d8iA1 GLY 94 HA3 -0.03 0.01 0.33 -0.51 4.01 3.80 2d8iA1 LEU 95 H -0.09 0.50 0.21 -0.55 8.37 8.45 2d8iA1 LEU 95 HA -0.11 0.22 1.03 -0.75 4.35 4.74 2d8iA1 LEU 95 HB2 -0.12 0.07 0.09 -0.04 1.64 1.65 2d8iA1 LEU 95 HB3 -0.09 -0.04 0.09 -0.04 1.64 1.56 2d8iA1 LEU 95 HG -0.15 -0.07 -0.17 -0.04 1.64 1.20 2d8iA1 LEU 95 HD13 -0.27 -0.00 -0.06 -0.04 0.93 0.56 2d8iA1 LEU 95 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2d8iA1 LEU 96 H -0.08 0.32 0.30 -0.55 8.37 8.36 2d8iA1 LEU 96 HA -0.05 0.28 1.08 -0.75 4.35 4.91 2d8iA1 LEU 96 HB2 -0.05 0.01 -0.09 -0.04 1.64 1.47 2d8iA1 LEU 96 HB3 -0.06 -0.19 0.30 -0.04 1.64 1.65 2d8iA1 LEU 96 HG -0.04 0.04 -0.17 -0.04 1.64 1.43 2d8iA1 LEU 96 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2d8iA1 LEU 96 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2d8iA1 VAL 97 H -0.04 0.37 0.26 -0.55 8.24 8.28 2d8iA1 VAL 97 HA -0.05 0.26 1.11 -0.75 4.13 4.70 2d8iA1 VAL 97 HB -0.02 0.05 0.23 -0.04 2.12 2.34 2d8iA1 VAL 97 HG13 -0.05 -0.07 -0.09 -0.04 0.97 0.73 2d8iA1 VAL 97 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2d8iA1 ARG 98 H -0.02 0.17 0.30 -0.55 8.46 8.36 2d8iA1 ARG 98 HA -0.05 0.14 0.96 -0.75 4.34 4.64 2d8iA1 ARG 98 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.83 2d8iA1 ARG 98 HB3 -0.05 0.00 0.03 -0.04 1.80 1.75 2d8iA1 ARG 98 HG2 -0.18 0.08 -0.02 -0.04 1.67 1.51 2d8iA1 ARG 98 HG3 -0.09 -0.01 -0.15 -0.04 1.67 1.38 2d8iA1 ARG 98 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2d8iA1 ARG 98 HD3 -0.13 -0.00 -0.06 -0.04 3.22 2.98 2d8iA1 THR 99 H -0.08 0.57 0.34 -0.55 8.28 8.56 2d8iA1 THR 99 HA 0.14 0.09 0.69 -0.75 4.39 4.56 2d8iA1 THR 99 HB 0.03 0.02 -0.23 -0.04 4.32 4.10 2d8iA1 THR 99 HG23 0.01 0.01 -0.23 -0.04 1.22 0.96 2d8iA1 TYR 100 H 0.33 0.17 0.18 -0.55 8.29 8.42 2d8iA1 TYR 100 HA -0.00 0.14 1.02 -0.75 4.56 4.96 2d8iA1 TYR 100 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 2d8iA1 TYR 100 HB3 0.00 0.11 0.07 -0.04 2.98 3.12 2d8iA1 TYR 100 HD2 0.00 -0.02 -0.01 -0.04 7.15 7.09 2d8iA1 TYR 100 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 2d8iA1 PRO 101 HA 0.03 0.04 0.43 -0.51 4.44 4.44 2d8iA1 PRO 101 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 2d8iA1 PRO 101 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2d8iA1 PRO 101 HG2 0.05 -0.02 0.03 -0.04 2.03 2.04 2d8iA1 PRO 101 HG3 0.01 0.28 -0.02 -0.04 2.03 2.26 2d8iA1 PRO 101 HD2 0.09 0.04 0.19 -0.04 3.68 3.96 2d8iA1 PRO 101 HD3 -0.02 0.13 0.22 -0.04 3.65 3.94 2d8iA1 GLU 102 H 0.02 0.22 0.22 -0.55 8.60 8.52 2d8iA1 GLU 102 HA 0.02 0.11 0.52 -0.75 4.29 4.19 2d8iA1 GLU 102 HB2 0.03 0.17 -0.38 -0.04 2.09 1.87 2d8iA1 GLU 102 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.82 2d8iA1 GLU 102 HG2 0.01 0.02 -0.06 -0.04 2.34 2.26 2d8iA1 GLU 102 HG3 0.01 -0.20 0.08 -0.04 2.34 2.19 2d8iA1 LEU 103 H 0.01 0.20 0.08 -0.55 8.37 8.12 2d8iA1 LEU 103 HA 0.01 0.09 0.55 -0.75 4.35 4.24 2d8iA1 LEU 103 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 2d8iA1 LEU 103 HB3 0.01 0.03 0.25 -0.04 1.64 1.88 2d8iA1 LEU 103 HG 0.01 0.01 0.07 -0.04 1.64 1.69 2d8iA1 LEU 103 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 2d8iA1 LEU 103 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2d8iA1 GLU 104 H 0.01 0.68 -0.20 -0.55 8.60 8.54 2d8iA1 GLU 104 HA 0.00 0.23 0.83 -0.75 4.29 4.60 2d8iA1 GLU 104 HB2 0.00 0.01 0.11 -0.04 2.09 2.18 2d8iA1 GLU 104 HB3 0.01 -0.04 -0.18 -0.04 1.99 1.73 2d8iA1 GLU 104 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.19 2d8iA1 GLU 104 HG3 0.01 0.02 -0.26 -0.04 2.34 2.07 2d8iA1 GLU 105 H 0.01 0.06 0.01 -0.55 8.60 8.13 2d8iA1 GLU 105 HA 0.00 0.10 0.62 -0.75 4.29 4.25 2d8iA1 GLU 105 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 2d8iA1 GLU 105 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 2d8iA1 GLU 105 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2d8iA1 GLU 105 HG3 0.01 0.03 0.12 -0.04 2.34 2.45 2d8iA1 GLY 106 H 0.00 0.14 0.01 -0.55 8.43 8.03 2d8iA1 GLY 106 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 2d8iA1 GLY 106 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 2d8iA1 VAL 107 H 0.00 0.24 0.12 -0.55 8.24 8.06 2d8iA1 VAL 107 HA 0.00 0.17 1.00 -0.75 4.13 4.54 2d8iA1 VAL 107 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 2d8iA1 VAL 107 HG13 0.00 -0.00 0.01 -0.04 0.97 0.93 2d8iA1 VAL 107 HG23 0.00 0.02 -0.02 -0.04 0.95 0.92 2d8iA1 GLU 108 H 0.00 0.15 0.16 -0.55 8.60 8.36 2d8iA1 GLU 108 HA 0.00 0.14 0.81 -0.75 4.29 4.49 2d8iA1 GLU 108 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 2d8iA1 GLU 108 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2d8iA1 GLU 108 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 2d8iA1 GLU 108 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2d8iA1 SER 109 H 0.00 0.13 0.19 -0.55 8.46 8.23 2d8iA1 SER 109 HA -0.00 0.12 0.69 -0.75 4.49 4.55 2d8iA1 SER 109 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2d8iA1 SER 109 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 2d8iA1 GLY 110 H 0.00 0.22 0.18 -0.55 8.43 8.29 2d8iA1 GLY 110 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 2d8iA1 GLY 110 HA3 0.00 0.14 0.69 -0.51 4.01 4.33 2d8iA1 PRO 111 HA 0.00 0.10 0.44 -0.51 4.44 4.48 2d8iA1 PRO 111 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2d8iA1 PRO 111 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2d8iA1 PRO 111 HG2 0.01 -0.05 0.13 -0.04 2.03 2.09 2d8iA1 PRO 111 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 2d8iA1 PRO 111 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 2d8iA1 PRO 111 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2d8iA1 SER 112 H 0.01 0.10 -0.07 -0.55 8.46 7.95 2d8iA1 SER 112 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 2d8iA1 SER 112 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2d8iA1 SER 112 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2d8iA1 SER 113 H 0.00 0.18 0.25 -0.55 8.46 8.35 2d8iA1 SER 113 HA 0.00 0.03 0.70 -0.75 4.49 4.47 2d8iA1 SER 113 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 2d8iA1 SER 113 HB3 0.00 0.14 -0.19 -0.04 3.93 3.84 2d8iA1 GLY 114 H 0.00 0.16 0.01 -0.55 8.43 8.06 2d8iA1 GLY 114 HA2 0.00 0.04 0.19 -0.51 4.01 3.74 2d8iA1 GLY 114 HA3 0.00 0.24 0.63 -0.51 4.01 4.37