============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 11 1.000 -44.634 11.437 5.666 -99.200 -91.000 TYR 30 0.840 -41.799 17.449 -9.005 -99.200 -91.000 HIS 36 0.900 -32.808 5.810 -13.931 -99.200 -91.000 TRP 45 1.040 -41.808 13.397 -5.127 -99.200 -91.000 TRP6 45 1.020 -42.689 11.212 -5.266 -99.200 -91.000 HIS 53 0.900 -44.222 23.345 -5.356 -99.200 -91.000 HIS 56 0.900 -52.728 15.068 -11.318 -99.200 -91.000 PHE 57 1.000 -46.809 9.498 -9.831 -99.200 -91.000 TYR 78 0.840 -48.361 11.488 -1.114 -99.200 -91.000 PHE 82 1.000 -43.085 5.079 -7.716 -99.200 -91.000 TYR 88 0.840 -44.427 3.361 -13.082 -99.200 -91.000 TYR 90 0.840 -43.004 13.025 -10.277 -99.200 -91.000 HIS 91 0.900 -49.461 17.168 -13.755 -99.200 -91.000 HIS 95 0.900 -47.660 25.646 -9.161 -99.200 -91.000 PHE 97 1.000 -46.092 24.153 -19.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ie9A1 ASP 1 HA -0.03 0.02 0.34 -0.75 4.63 4.21 3ie9A1 ASP 1 HB2 -0.07 0.03 0.06 -0.04 2.71 2.68 3ie9A1 ASP 1 HB3 -0.10 -0.05 0.19 -0.04 2.70 2.71 3ie9A1 LYS 2 H -0.12 0.43 0.30 -0.55 8.42 8.48 3ie9A1 LYS 2 HA -0.05 0.17 0.78 -0.75 4.32 4.48 3ie9A1 LYS 2 HB2 -0.23 -0.01 0.13 -0.04 1.87 1.72 3ie9A1 LYS 2 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.83 3ie9A1 LYS 2 HG2 0.05 0.02 -0.17 -0.04 1.46 1.31 3ie9A1 LYS 2 HG3 0.02 0.03 -0.20 -0.04 1.46 1.26 3ie9A1 LYS 2 HD2 0.25 0.21 0.02 -0.04 1.69 2.13 3ie9A1 LYS 2 HD3 0.36 0.00 -0.03 -0.04 1.68 1.97 3ie9A1 LYS 2 HE2 0.11 -0.03 -0.06 -0.04 2.99 2.96 3ie9A1 LYS 2 HE3 0.10 -0.04 -0.11 -0.04 2.99 2.89 3ie9A1 ALA 3 H -0.19 0.26 0.04 -0.55 8.40 7.96 3ie9A1 ALA 3 HA -0.27 0.13 0.62 -0.75 4.34 4.05 3ie9A1 ALA 3 HB3 -0.67 0.00 -0.03 -0.04 1.41 0.67 3ie9A1 THR 4 H -0.24 0.51 0.31 -0.55 8.28 8.32 3ie9A1 THR 4 HA -0.13 0.21 0.84 -0.75 4.39 4.54 3ie9A1 THR 4 HB -0.09 -0.01 0.02 -0.04 4.32 4.20 3ie9A1 THR 4 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 3ie9A1 ILE 5 H -0.09 0.20 0.07 -0.55 8.25 7.87 3ie9A1 ILE 5 HA -0.16 0.26 0.89 -0.75 4.18 4.42 3ie9A1 ILE 5 HB -0.03 -0.03 0.07 -0.04 1.89 1.86 3ie9A1 ILE 5 HG12 -0.08 0.08 -0.19 -0.04 1.49 1.25 3ie9A1 ILE 5 HG13 -0.09 -0.10 -0.17 -0.04 1.21 0.82 3ie9A1 ILE 5 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.61 3ie9A1 ILE 5 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 3ie9A1 PRO 6 HA -0.07 0.06 0.42 -0.51 4.44 4.34 3ie9A1 PRO 6 HB2 -0.09 0.01 0.01 -0.04 2.28 2.16 3ie9A1 PRO 6 HB3 -0.10 0.02 0.01 -0.04 2.02 1.92 3ie9A1 PRO 6 HG2 -0.07 0.00 -0.11 -0.04 2.03 1.81 3ie9A1 PRO 6 HG3 -0.08 0.03 -0.08 -0.04 2.03 1.86 3ie9A1 PRO 6 HD2 -0.16 0.36 -0.01 -0.04 3.68 3.83 3ie9A1 PRO 6 HD3 -0.13 0.18 -0.01 -0.04 3.65 3.64 3ie9A1 SER 7 H -0.04 0.24 -0.14 -0.55 8.46 7.97 3ie9A1 SER 7 HA 0.01 0.11 0.84 -0.75 4.49 4.69 3ie9A1 SER 7 HB2 -0.12 0.01 -0.12 -0.04 3.95 3.67 3ie9A1 SER 7 HB3 0.14 -0.06 0.07 -0.04 3.93 4.04 3ie9A1 GLU 8 H 0.06 0.14 0.10 -0.55 8.60 8.35 3ie9A1 GLU 8 HA 0.16 0.07 0.34 -0.75 4.29 4.11 3ie9A1 GLU 8 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 3ie9A1 GLU 8 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 3ie9A1 GLU 8 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 3ie9A1 GLU 8 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 3ie9A1 SER 9 H 0.13 -0.01 -0.18 -0.55 8.46 7.86 3ie9A1 SER 9 HA 0.08 0.19 0.90 -0.75 4.49 4.91 3ie9A1 SER 9 HB2 0.09 -0.09 0.05 -0.04 3.95 3.96 3ie9A1 SER 9 HB3 0.08 0.15 0.06 -0.04 3.93 4.18 3ie9A1 PRO 10 HA 0.12 0.26 0.62 -0.51 4.44 4.93 3ie9A1 PRO 10 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.17 3ie9A1 PRO 10 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 3ie9A1 PRO 10 HG2 -0.02 0.11 0.05 -0.04 2.03 2.14 3ie9A1 PRO 10 HG3 -0.05 0.08 -0.12 -0.04 2.03 1.89 3ie9A1 PRO 10 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 3ie9A1 PRO 10 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 3ie9A1 PHE 11 H -0.48 0.48 0.36 -0.55 8.34 8.14 3ie9A1 PHE 11 HA 0.05 0.16 0.77 -0.75 4.62 4.84 3ie9A1 PHE 11 HB2 0.04 -0.09 0.11 -0.04 3.15 3.17 3ie9A1 PHE 11 HB3 0.04 0.08 -0.05 -0.04 3.06 3.09 3ie9A1 PHE 11 HD2 0.06 0.17 -0.16 -0.04 7.28 7.30 3ie9A1 PHE 11 HE2 0.02 -0.05 -0.13 -0.04 7.38 7.19 3ie9A1 PHE 11 HZ 0.02 -0.03 -0.21 -0.04 7.32 7.06 3ie9A1 ALA 12 H 0.22 0.13 0.15 -0.55 8.40 8.36 3ie9A1 ALA 12 HA 0.05 0.22 0.57 -0.75 4.34 4.42 3ie9A1 ALA 12 HB3 0.09 0.00 0.13 -0.04 1.41 1.59 3ie9A1 ALA 13 H 0.02 0.72 0.32 -0.55 8.40 8.91 3ie9A1 ALA 13 HA 0.01 0.05 0.23 -0.75 4.34 3.88 3ie9A1 ALA 13 HB3 0.02 0.01 -0.09 -0.04 1.41 1.30 3ie9A1 ALA 14 H 0.06 0.06 -0.29 -0.55 8.40 7.68 3ie9A1 ALA 14 HA 0.05 0.11 0.35 -0.75 4.34 4.08 3ie9A1 ALA 14 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 3ie9A1 GLU 15 H 0.13 0.38 -0.49 -0.55 8.60 8.08 3ie9A1 GLU 15 HA 0.06 0.07 0.45 -0.75 4.29 4.11 3ie9A1 GLU 15 HB2 0.26 0.14 -0.01 -0.04 2.09 2.44 3ie9A1 GLU 15 HB3 0.06 -0.04 0.02 -0.04 1.99 1.98 3ie9A1 GLU 15 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.33 3ie9A1 GLU 15 HG3 0.11 -0.10 -0.02 -0.04 2.34 2.28 3ie9A1 VAL 16 H 0.12 0.39 -0.35 -0.55 8.24 7.85 3ie9A1 VAL 16 HA 0.11 -0.02 0.41 -0.75 4.13 3.87 3ie9A1 VAL 16 HB 0.07 0.11 0.01 -0.04 2.12 2.27 3ie9A1 VAL 16 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 3ie9A1 VAL 16 HG23 0.19 -0.03 -0.10 -0.04 0.95 0.97 3ie9A1 ALA 17 H 0.04 0.05 0.12 -0.55 8.40 8.06 3ie9A1 ALA 17 HA 0.02 0.09 0.47 -0.75 4.34 4.17 3ie9A1 ALA 17 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3ie9A1 ASP 18 H 0.01 0.11 0.15 -0.55 8.40 8.13 3ie9A1 ASP 18 HA 0.01 0.08 0.60 -0.75 4.63 4.57 3ie9A1 ASP 18 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 3ie9A1 ASP 18 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 3ie9A1 GLY 19 H 0.00 0.15 0.14 -0.55 8.43 8.17 3ie9A1 GLY 19 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 3ie9A1 GLY 19 HA3 -0.00 0.08 0.45 -0.51 4.01 4.03 3ie9A1 ALA 20 H 0.00 0.31 -0.68 -0.55 8.40 7.49 3ie9A1 ALA 20 HA -0.01 0.04 0.60 -0.75 4.34 4.22 3ie9A1 ALA 20 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 3ie9A1 ILE 21 H -0.03 0.16 0.16 -0.55 8.25 7.99 3ie9A1 ILE 21 HA -0.05 0.06 0.60 -0.75 4.18 4.04 3ie9A1 ILE 21 HB -0.07 0.18 0.26 -0.04 1.89 2.22 3ie9A1 ILE 21 HG12 -0.03 0.03 0.04 -0.04 1.49 1.48 3ie9A1 ILE 21 HG13 -0.03 -0.00 0.10 -0.04 1.21 1.24 3ie9A1 ILE 21 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3ie9A1 ILE 21 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 3ie9A1 VAL 22 H -0.07 0.20 0.20 -0.55 8.24 8.02 3ie9A1 VAL 22 HA -0.15 0.36 1.09 -0.75 4.13 4.68 3ie9A1 VAL 22 HB -0.03 -0.03 0.04 -0.04 2.12 2.05 3ie9A1 VAL 22 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 3ie9A1 VAL 22 HG23 -0.01 0.03 -0.34 -0.04 0.95 0.58 3ie9A1 VAL 23 H -0.29 0.75 0.32 -0.55 8.24 8.46 3ie9A1 VAL 23 HA -0.05 0.13 0.90 -0.75 4.13 4.36 3ie9A1 VAL 23 HB -0.87 -0.03 0.06 -0.04 2.12 1.24 3ie9A1 VAL 23 HG13 0.33 -0.03 -0.18 -0.04 0.97 1.04 3ie9A1 VAL 23 HG23 -0.34 0.01 -0.16 -0.04 0.95 0.42 3ie9A1 ASP 24 H 0.06 0.15 0.08 -0.55 8.40 8.14 3ie9A1 ASP 24 HA 0.11 0.23 0.82 -0.75 4.63 5.03 3ie9A1 ASP 24 HB2 0.06 -0.05 0.10 -0.04 2.71 2.77 3ie9A1 ASP 24 HB3 0.06 0.05 0.00 -0.04 2.70 2.77 3ie9A1 ILE 25 H 0.13 0.69 0.41 -0.55 8.25 8.93 3ie9A1 ILE 25 HA 0.01 0.41 1.10 -0.75 4.18 4.94 3ie9A1 ILE 25 HB 0.01 -0.10 0.09 -0.04 1.89 1.85 3ie9A1 ILE 25 HG12 0.52 0.03 -0.26 -0.04 1.49 1.74 3ie9A1 ILE 25 HG13 0.32 0.04 -0.23 -0.04 1.21 1.29 3ie9A1 ILE 25 HG23 -0.58 -0.02 -0.17 -0.04 0.93 0.12 3ie9A1 ILE 25 HD13 0.28 -0.00 -0.25 -0.04 0.88 0.88 3ie9A1 ALA 26 H -0.09 0.71 0.24 -0.55 8.40 8.72 3ie9A1 ALA 26 HA 0.00 -0.01 0.55 -0.75 4.34 4.13 3ie9A1 ALA 26 HB3 0.01 0.05 -0.09 -0.04 1.41 1.34 3ie9A1 LYS 27 H 0.01 0.14 0.12 -0.55 8.42 8.13 3ie9A1 LYS 27 HA -0.01 0.02 0.33 -0.75 4.32 3.91 3ie9A1 LYS 27 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 3ie9A1 LYS 27 HB3 -0.01 0.02 0.13 -0.04 1.79 1.88 3ie9A1 LYS 27 HG2 -0.00 -0.22 -0.53 -0.04 1.46 0.67 3ie9A1 LYS 27 HG3 -0.00 0.07 -0.15 -0.04 1.46 1.34 3ie9A1 LYS 27 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 3ie9A1 LYS 27 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 3ie9A1 LYS 27 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 3ie9A1 LYS 27 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3ie9A1 MET 28 H -0.06 -0.02 -0.30 -0.55 8.47 7.54 3ie9A1 MET 28 HA -0.18 -0.02 0.19 -0.75 4.52 3.75 3ie9A1 MET 28 HB2 -0.06 0.20 -0.03 -0.04 2.15 2.22 3ie9A1 MET 28 HB3 -0.08 0.00 0.14 -0.04 2.03 2.05 3ie9A1 MET 28 HG2 -0.04 -0.11 -0.28 -0.04 2.63 2.16 3ie9A1 MET 28 HG3 -0.08 0.03 -0.07 -0.04 2.56 2.40 3ie9A1 MET 28 HE3 -0.46 0.02 -0.02 -0.04 2.10 1.60 3ie9A1 LYS 29 H -0.16 0.25 -0.28 -0.55 8.42 7.66 3ie9A1 LYS 29 HA -0.13 0.15 0.79 -0.75 4.32 4.37 3ie9A1 LYS 29 HB2 -0.03 0.07 -0.04 -0.04 1.87 1.83 3ie9A1 LYS 29 HB3 0.00 0.04 -0.17 -0.04 1.79 1.62 3ie9A1 LYS 29 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 3ie9A1 LYS 29 HG3 -0.04 0.15 -0.35 -0.04 1.46 1.18 3ie9A1 LYS 29 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3ie9A1 LYS 29 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 3ie9A1 LYS 29 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 3ie9A1 LYS 29 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3ie9A1 TYR 30 H -0.03 0.22 0.06 -0.55 8.29 8.00 3ie9A1 TYR 30 HA 0.12 0.20 0.80 -0.75 4.56 4.93 3ie9A1 TYR 30 HB2 0.12 0.06 0.04 -0.04 3.06 3.24 3ie9A1 TYR 30 HB3 0.29 -0.01 -0.14 -0.04 2.98 3.08 3ie9A1 TYR 30 HD2 0.19 0.15 -0.29 -0.04 7.15 7.16 3ie9A1 TYR 30 HE2 0.03 0.06 -0.42 -0.04 6.85 6.48 3ie9A1 GLU 31 H 0.16 0.90 0.24 -0.55 8.60 9.35 3ie9A1 GLU 31 HA 0.07 0.06 0.14 -0.75 4.29 3.80 3ie9A1 GLU 31 HB2 0.07 -0.14 0.14 -0.04 2.09 2.12 3ie9A1 GLU 31 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 3ie9A1 GLU 31 HG2 0.03 0.03 -0.07 -0.04 2.34 2.30 3ie9A1 GLU 31 HG3 0.05 0.06 -0.13 -0.04 2.34 2.28 3ie9A1 THR 32 H 0.16 0.02 -0.55 -0.55 8.28 7.36 3ie9A1 THR 32 HA 0.07 0.22 0.73 -0.75 4.39 4.65 3ie9A1 THR 32 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 3ie9A1 THR 32 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 3ie9A1 PRO 33 HA 0.13 0.02 0.45 -0.51 4.44 4.53 3ie9A1 PRO 33 HB2 0.05 -0.00 0.03 -0.04 2.28 2.32 3ie9A1 PRO 33 HB3 0.10 0.09 0.20 -0.04 2.02 2.37 3ie9A1 PRO 33 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 3ie9A1 PRO 33 HG3 0.06 0.05 0.08 -0.04 2.03 2.17 3ie9A1 PRO 33 HD2 0.07 0.09 0.10 -0.04 3.68 3.89 3ie9A1 PRO 33 HD3 0.09 0.32 -0.10 -0.04 3.65 3.92 3ie9A1 GLU 34 H 0.07 0.15 -0.16 -0.55 8.60 8.11 3ie9A1 GLU 34 HA 0.02 0.27 0.91 -0.75 4.29 4.74 3ie9A1 GLU 34 HB2 0.04 0.00 -0.03 -0.04 2.09 2.07 3ie9A1 GLU 34 HB3 0.09 -0.03 0.14 -0.04 1.99 2.14 3ie9A1 GLU 34 HG2 0.01 -0.01 -0.27 -0.04 2.34 2.03 3ie9A1 GLU 34 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.19 3ie9A1 LEU 35 H 0.03 0.68 0.19 -0.55 8.37 8.72 3ie9A1 LEU 35 HA 0.06 0.09 0.68 -0.75 4.35 4.42 3ie9A1 LEU 35 HB2 0.02 0.11 0.01 -0.04 1.64 1.74 3ie9A1 LEU 35 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.74 3ie9A1 LEU 35 HG -0.06 0.00 -0.36 -0.04 1.64 1.18 3ie9A1 LEU 35 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3ie9A1 LEU 35 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.49 3ie9A1 HIS 36 H 0.15 0.19 0.20 -0.55 8.41 8.41 3ie9A1 HIS 36 HA -0.03 0.29 1.09 -0.75 4.63 5.23 3ie9A1 HIS 36 HB2 -0.01 -0.03 0.18 -0.04 3.26 3.37 3ie9A1 HIS 36 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 3ie9A1 HIS 36 HD2 -0.00 0.14 -0.16 -0.04 6.97 6.90 3ie9A1 HIS 36 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 3ie9A1 VAL 37 H -0.04 0.75 0.39 -0.55 8.24 8.79 3ie9A1 VAL 37 HA 0.01 0.17 0.86 -0.75 4.13 4.43 3ie9A1 VAL 37 HB -0.01 -0.06 0.11 -0.04 2.12 2.13 3ie9A1 VAL 37 HG13 -0.06 -0.00 -0.31 -0.04 0.97 0.55 3ie9A1 VAL 37 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.57 3ie9A1 LYS 38 H 0.02 0.18 0.17 -0.55 8.42 8.23 3ie9A1 LYS 38 HA 0.03 -0.02 0.97 -0.75 4.32 4.54 3ie9A1 LYS 38 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 3ie9A1 LYS 38 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 3ie9A1 LYS 38 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 3ie9A1 LYS 38 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.25 3ie9A1 LYS 38 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 3ie9A1 LYS 38 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3ie9A1 LYS 38 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3ie9A1 LYS 38 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3ie9A1 VAL 39 H 0.04 0.06 0.08 -0.55 8.24 7.87 3ie9A1 VAL 39 HA 0.08 0.11 0.29 -0.75 4.13 3.85 3ie9A1 VAL 39 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 3ie9A1 VAL 39 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 3ie9A1 VAL 39 HG23 0.06 -0.03 -0.17 -0.04 0.95 0.78 3ie9A1 GLY 40 H 0.07 0.77 0.37 -0.55 8.43 9.10 3ie9A1 GLY 40 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 3ie9A1 GLY 40 HA3 0.02 0.09 0.64 -0.51 4.01 4.24 3ie9A1 ASP 41 H 0.06 0.50 -0.12 -0.55 8.40 8.30 3ie9A1 ASP 41 HA 0.02 0.04 0.53 -0.75 4.63 4.47 3ie9A1 ASP 41 HB2 0.05 0.13 0.17 -0.04 2.71 3.01 3ie9A1 ASP 41 HB3 0.03 0.01 -0.06 -0.04 2.70 2.64 3ie9A1 THR 42 H 0.01 0.14 0.22 -0.55 8.28 8.10 3ie9A1 THR 42 HA 0.02 0.20 1.02 -0.75 4.39 4.87 3ie9A1 THR 42 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 3ie9A1 THR 42 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.89 3ie9A1 VAL 43 H 0.04 0.84 0.40 -0.55 8.24 8.98 3ie9A1 VAL 43 HA -0.17 0.18 0.83 -0.75 4.13 4.22 3ie9A1 VAL 43 HB -0.03 -0.01 0.09 -0.04 2.12 2.14 3ie9A1 VAL 43 HG13 -1.03 -0.01 -0.25 -0.04 0.97 -0.36 3ie9A1 VAL 43 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.74 3ie9A1 THR 44 H -0.26 0.61 0.26 -0.55 8.28 8.34 3ie9A1 THR 44 HA 0.05 0.25 1.09 -0.75 4.39 5.03 3ie9A1 THR 44 HB -0.02 0.04 0.05 -0.04 4.32 4.34 3ie9A1 THR 44 HG23 0.10 -0.02 -0.28 -0.04 1.22 0.98 3ie9A1 TRP 45 H 0.53 0.73 0.33 -0.55 7.97 9.01 3ie9A1 TRP 45 HA 0.07 0.23 1.00 -0.75 4.62 5.17 3ie9A1 TRP 45 HB2 0.12 0.02 0.10 -0.04 3.23 3.44 3ie9A1 TRP 45 HB3 0.13 -0.00 -0.10 -0.04 3.23 3.22 3ie9A1 TRP 45 HD1 0.20 0.01 -0.17 -0.04 7.22 7.22 3ie9A1 TRP 45 HE1 -0.20 0.01 -0.17 -0.04 10.20 9.80 3ie9A1 TRP 45 HE3 0.07 0.27 -0.02 -0.04 7.59 7.86 3ie9A1 TRP 45 HZ2 -0.42 0.01 -0.18 -0.04 7.44 6.80 3ie9A1 TRP 45 HZ3 0.01 -0.01 -0.14 -0.04 7.13 6.95 3ie9A1 TRP 45 HH2 0.34 0.00 -0.15 -0.04 7.19 7.34 3ie9A1 ILE 46 H 0.18 0.60 0.27 -0.55 8.25 8.75 3ie9A1 ILE 46 HA 0.08 0.30 1.08 -0.75 4.18 4.89 3ie9A1 ILE 46 HB 0.06 -0.08 0.02 -0.04 1.89 1.85 3ie9A1 ILE 46 HG12 0.01 0.04 -0.24 -0.04 1.49 1.26 3ie9A1 ILE 46 HG13 0.04 -0.03 -0.48 -0.04 1.21 0.70 3ie9A1 ILE 46 HG23 0.04 0.00 -0.26 -0.04 0.93 0.66 3ie9A1 ILE 46 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 3ie9A1 ASN 47 H 0.09 0.66 0.26 -0.55 8.53 8.99 3ie9A1 ASN 47 HA 0.13 0.04 0.89 -0.75 4.76 5.07 3ie9A1 ASN 47 HB2 0.14 -0.01 0.05 -0.04 2.88 3.02 3ie9A1 ASN 47 HB3 0.08 0.17 0.06 -0.04 2.79 3.05 3ie9A1 ASN 47 HD21 0.07 0.43 -0.09 -0.04 7.03 7.40 3ie9A1 ASN 47 HD22 0.07 0.36 -0.15 -0.04 7.74 7.98 3ie9A1 ARG 48 H 0.08 0.65 0.41 -0.55 8.46 9.04 3ie9A1 ARG 48 HA 0.05 0.09 0.83 -0.75 4.34 4.55 3ie9A1 ARG 48 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 3ie9A1 ARG 48 HB3 0.04 -0.04 0.18 -0.04 1.80 1.93 3ie9A1 ARG 48 HG2 0.06 0.07 -0.02 -0.04 1.67 1.74 3ie9A1 ARG 48 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 3ie9A1 ARG 48 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3ie9A1 ARG 48 HD3 0.04 0.02 -0.18 -0.04 3.22 3.06 3ie9A1 GLU 49 H 0.10 0.18 -0.05 -0.55 8.60 8.28 3ie9A1 GLU 49 HA 0.04 0.26 1.05 -0.75 4.29 4.89 3ie9A1 GLU 49 HB2 0.05 -0.10 0.16 -0.04 2.09 2.16 3ie9A1 GLU 49 HB3 0.05 0.01 -0.02 -0.04 1.99 2.00 3ie9A1 GLU 49 HG2 0.16 0.04 -0.00 -0.04 2.34 2.50 3ie9A1 GLU 49 HG3 0.15 0.19 -0.14 -0.04 2.34 2.50 3ie9A1 ALA 50 H 0.02 0.12 0.16 -0.55 8.40 8.15 3ie9A1 ALA 50 HA 0.01 0.04 0.36 -0.75 4.34 3.99 3ie9A1 ALA 50 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 3ie9A1 MET 51 H -0.01 -0.06 -0.17 -0.55 8.47 7.68 3ie9A1 MET 51 HA -0.07 0.13 0.62 -0.75 4.52 4.45 3ie9A1 MET 51 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.07 3ie9A1 MET 51 HB3 -0.09 -0.12 0.03 -0.04 2.03 1.81 3ie9A1 MET 51 HG2 -0.18 -0.08 -0.06 -0.04 2.63 2.27 3ie9A1 MET 51 HG3 -0.42 0.26 -0.32 -0.04 2.56 2.04 3ie9A1 MET 51 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 3ie9A1 PRO 52 HA -0.08 0.38 0.54 -0.51 4.44 4.78 3ie9A1 PRO 52 HB2 -0.07 -0.06 -0.06 -0.04 2.28 2.05 3ie9A1 PRO 52 HB3 -0.05 0.02 -0.15 -0.04 2.02 1.80 3ie9A1 PRO 52 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 3ie9A1 PRO 52 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 3ie9A1 PRO 52 HD2 -0.06 0.03 0.20 -0.04 3.68 3.80 3ie9A1 PRO 52 HD3 -0.05 0.22 0.36 -0.04 3.65 4.14 3ie9A1 HIS 53 H 0.04 0.49 0.33 -0.55 8.41 8.72 3ie9A1 HIS 53 HA 0.07 0.11 0.73 -0.75 4.63 4.78 3ie9A1 HIS 53 HB2 0.06 -0.02 -0.02 -0.04 3.26 3.24 3ie9A1 HIS 53 HB3 0.06 0.05 0.01 -0.04 3.20 3.27 3ie9A1 HIS 53 HD2 0.02 -0.02 -0.11 -0.04 6.97 6.81 3ie9A1 HIS 53 HE1 -0.15 -0.04 -0.09 -0.04 7.75 7.42 3ie9A1 ASN 54 H 0.12 0.10 0.12 -0.55 8.53 8.32 3ie9A1 ASN 54 HA -0.06 0.25 0.53 -0.75 4.76 4.73 3ie9A1 ASN 54 HB2 -0.19 0.11 -0.19 -0.04 2.88 2.57 3ie9A1 ASN 54 HB3 -0.09 -0.06 -0.37 -0.04 2.79 2.23 3ie9A1 ASN 54 HD21 -0.10 -0.14 -0.12 -0.04 7.03 6.63 3ie9A1 ASN 54 HD22 -0.16 0.56 -0.11 -0.04 7.74 7.99 3ie9A1 VAL 55 H -0.26 0.25 0.10 -0.55 8.24 7.78 3ie9A1 VAL 55 HA -0.19 0.27 0.70 -0.75 4.13 4.16 3ie9A1 VAL 55 HB -0.95 0.01 -0.08 -0.04 2.12 1.05 3ie9A1 VAL 55 HG13 -1.57 0.00 -0.23 -0.04 0.97 -0.87 3ie9A1 VAL 55 HG23 -0.49 -0.00 -0.07 -0.04 0.95 0.35 3ie9A1 HIS 56 H -0.25 0.36 0.22 -0.55 8.41 8.20 3ie9A1 HIS 56 HA -0.13 0.23 1.05 -0.75 4.63 5.02 3ie9A1 HIS 56 HB2 -0.30 -0.10 -0.17 -0.04 3.26 2.66 3ie9A1 HIS 56 HB3 -0.81 0.07 0.02 -0.04 3.20 2.43 3ie9A1 HIS 56 HD2 -0.05 0.05 -0.76 -0.04 6.97 6.16 3ie9A1 HIS 56 HE1 0.01 0.01 -0.09 -0.04 7.75 7.65 3ie9A1 PHE 57 H 0.33 0.74 0.27 -0.55 8.34 9.12 3ie9A1 PHE 57 HA 0.14 0.22 0.99 -0.75 4.62 5.22 3ie9A1 PHE 57 HB2 0.03 -0.08 0.22 -0.04 3.15 3.28 3ie9A1 PHE 57 HB3 0.10 0.01 0.06 -0.04 3.06 3.18 3ie9A1 PHE 57 HD2 0.07 0.08 -0.11 -0.04 7.28 7.28 3ie9A1 PHE 57 HE2 -0.02 0.02 -0.23 -0.04 7.38 7.11 3ie9A1 PHE 57 HZ 0.00 -0.01 -0.19 -0.04 7.32 7.08 3ie9A1 VAL 58 H 0.17 0.20 0.11 -0.55 8.24 8.17 3ie9A1 VAL 58 HA 0.24 0.04 0.26 -0.75 4.13 3.91 3ie9A1 VAL 58 HB 0.08 -0.03 0.11 -0.04 2.12 2.24 3ie9A1 VAL 58 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 3ie9A1 VAL 58 HG23 0.08 0.05 -0.09 -0.04 0.95 0.95 3ie9A1 ALA 59 H 0.11 0.08 0.13 -0.55 8.40 8.17 3ie9A1 ALA 59 HA 0.08 0.06 -0.07 -0.75 4.34 3.66 3ie9A1 ALA 59 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3ie9A1 GLY 60 H 0.07 0.62 0.15 -0.55 8.43 8.72 3ie9A1 GLY 60 HA2 0.06 -0.04 0.28 -0.51 4.01 3.80 3ie9A1 GLY 60 HA3 0.07 0.16 0.80 -0.51 4.01 4.53 3ie9A1 VAL 61 H 0.14 0.53 -0.18 -0.55 8.24 8.17 3ie9A1 VAL 61 HA 0.22 0.10 0.33 -0.75 4.13 4.03 3ie9A1 VAL 61 HB 0.31 -0.04 0.08 -0.04 2.12 2.43 3ie9A1 VAL 61 HG13 0.50 0.05 -0.00 -0.04 0.97 1.48 3ie9A1 VAL 61 HG23 0.19 0.03 -0.01 -0.04 0.95 1.12 3ie9A1 LEU 62 H 0.08 0.14 0.02 -0.55 8.37 8.06 3ie9A1 LEU 62 HA -0.09 0.27 0.88 -0.75 4.35 4.66 3ie9A1 LEU 62 HB2 -0.14 0.05 -0.02 -0.04 1.64 1.49 3ie9A1 LEU 62 HB3 -0.26 -0.13 0.08 -0.04 1.64 1.29 3ie9A1 LEU 62 HG -0.16 -0.05 -0.21 -0.04 1.64 1.18 3ie9A1 LEU 62 HD13 -1.00 -0.00 -0.10 -0.04 0.93 -0.21 3ie9A1 LEU 62 HD23 -0.60 0.05 -0.19 -0.04 0.89 0.11 3ie9A1 GLY 63 H 0.04 0.22 -0.15 -0.55 8.43 8.00 3ie9A1 GLY 63 HA2 0.01 0.14 0.28 -0.51 4.01 3.93 3ie9A1 GLY 63 HA3 -0.01 0.09 0.42 -0.51 4.01 4.01 3ie9A1 GLU 64 H 0.01 0.21 0.14 -0.55 8.60 8.41 3ie9A1 GLU 64 HA 0.03 0.09 0.45 -0.75 4.29 4.10 3ie9A1 GLU 64 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 3ie9A1 GLU 64 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 3ie9A1 GLU 64 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 3ie9A1 GLU 64 HG3 0.01 0.02 0.06 -0.04 2.34 2.40 3ie9A1 ALA 65 H 0.01 0.06 -0.23 -0.55 8.40 7.70 3ie9A1 ALA 65 HA 0.02 0.13 0.87 -0.75 4.34 4.62 3ie9A1 ALA 65 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 3ie9A1 ALA 66 H 0.04 0.08 0.12 -0.55 8.40 8.09 3ie9A1 ALA 66 HA 0.10 0.17 0.30 -0.75 4.34 4.16 3ie9A1 ALA 66 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 3ie9A1 LEU 67 H 0.12 0.55 0.18 -0.55 8.37 8.68 3ie9A1 LEU 67 HA -0.03 0.18 0.79 -0.75 4.35 4.53 3ie9A1 LEU 67 HB2 -0.04 0.02 -0.00 -0.04 1.64 1.57 3ie9A1 LEU 67 HB3 0.08 -0.10 0.19 -0.04 1.64 1.77 3ie9A1 LEU 67 HG -0.04 0.04 -0.05 -0.04 1.64 1.55 3ie9A1 LEU 67 HD13 -0.21 -0.00 -0.12 -0.04 0.93 0.56 3ie9A1 LEU 67 HD23 0.06 0.01 -0.34 -0.04 0.89 0.58 3ie9A1 LYS 68 H -0.13 0.23 -0.11 -0.55 8.42 7.87 3ie9A1 LYS 68 HA -0.39 0.06 0.93 -0.75 4.32 4.16 3ie9A1 LYS 68 HB2 -0.22 0.02 0.11 -0.04 1.87 1.75 3ie9A1 LYS 68 HB3 -0.43 0.02 0.02 -0.04 1.79 1.36 3ie9A1 LYS 68 HG2 -0.76 -0.03 -0.20 -0.04 1.46 0.43 3ie9A1 LYS 68 HG3 -0.21 0.01 -0.13 -0.04 1.46 1.09 3ie9A1 LYS 68 HD2 -0.15 0.02 -0.03 -0.04 1.69 1.50 3ie9A1 LYS 68 HD3 -0.26 0.01 -0.05 -0.04 1.68 1.33 3ie9A1 LYS 68 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 3ie9A1 LYS 68 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 3ie9A1 GLY 69 H -0.18 0.65 0.31 -0.55 8.43 8.66 3ie9A1 GLY 69 HA2 -0.32 0.08 0.39 -0.51 4.01 3.64 3ie9A1 GLY 69 HA3 -0.45 -0.02 0.37 -0.51 4.01 3.39 3ie9A1 PRO 70 HA -0.16 0.03 0.55 -0.51 4.44 4.34 3ie9A1 PRO 70 HB2 -0.12 0.07 0.02 -0.04 2.28 2.21 3ie9A1 PRO 70 HB3 -0.12 0.04 0.18 -0.04 2.02 2.09 3ie9A1 PRO 70 HG2 -0.47 -0.04 -0.01 -0.04 2.03 1.47 3ie9A1 PRO 70 HG3 -0.15 0.18 0.05 -0.04 2.03 2.06 3ie9A1 PRO 70 HD2 -1.56 0.01 0.21 -0.04 3.68 2.29 3ie9A1 PRO 70 HD3 -0.32 0.22 0.22 -0.04 3.65 3.72 3ie9A1 MET 71 H -0.10 0.07 0.12 -0.55 8.47 8.01 3ie9A1 MET 71 HA -0.07 0.10 0.37 -0.75 4.52 4.17 3ie9A1 MET 71 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.09 3ie9A1 MET 71 HB3 -0.05 0.01 -0.14 -0.04 2.03 1.81 3ie9A1 MET 71 HG2 -0.07 -0.00 0.01 -0.04 2.63 2.53 3ie9A1 MET 71 HG3 -0.05 0.00 -0.05 -0.04 2.56 2.41 3ie9A1 MET 71 HE3 -0.04 0.02 -0.37 -0.04 2.10 1.67 3ie9A1 MET 72 H -0.01 0.80 0.35 -0.55 8.47 9.06 3ie9A1 MET 72 HA -0.02 0.08 0.78 -0.75 4.52 4.62 3ie9A1 MET 72 HB2 0.06 0.04 0.19 -0.04 2.15 2.40 3ie9A1 MET 72 HB3 0.04 0.07 -0.05 -0.04 2.03 2.05 3ie9A1 MET 72 HG2 -0.00 -0.04 -0.27 -0.04 2.63 2.28 3ie9A1 MET 72 HG3 -0.03 0.12 -0.18 -0.04 2.56 2.42 3ie9A1 MET 72 HE3 0.07 0.02 -0.20 -0.04 2.10 1.94 3ie9A1 LYS 73 H -0.00 0.12 0.09 -0.55 8.42 8.08 3ie9A1 LYS 73 HA -0.00 0.16 0.67 -0.75 4.32 4.39 3ie9A1 LYS 73 HB2 0.00 0.01 0.03 -0.04 1.87 1.88 3ie9A1 LYS 73 HB3 0.00 -0.06 0.12 -0.04 1.79 1.82 3ie9A1 LYS 73 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 3ie9A1 LYS 73 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.35 3ie9A1 LYS 73 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3ie9A1 LYS 73 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 3ie9A1 LYS 73 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3ie9A1 LYS 73 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3ie9A1 LYS 74 H 0.01 0.07 0.04 -0.55 8.42 7.99 3ie9A1 LYS 74 HA 0.04 0.12 0.13 -0.75 4.32 3.86 3ie9A1 LYS 74 HB2 0.02 -0.02 -0.32 -0.04 1.87 1.51 3ie9A1 LYS 74 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 3ie9A1 LYS 74 HG2 0.02 0.04 -0.25 -0.04 1.46 1.23 3ie9A1 LYS 74 HG3 0.03 -0.01 -0.55 -0.04 1.46 0.89 3ie9A1 LYS 74 HD2 0.02 -0.07 -0.12 -0.04 1.69 1.48 3ie9A1 LYS 74 HD3 0.02 -0.00 -0.10 -0.04 1.68 1.55 3ie9A1 LYS 74 HE2 0.02 -0.06 0.04 -0.04 2.99 2.96 3ie9A1 LYS 74 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 3ie9A1 GLU 75 H 0.04 0.62 0.34 -0.55 8.60 9.05 3ie9A1 GLU 75 HA 0.03 0.04 0.38 -0.75 4.29 3.98 3ie9A1 GLU 75 HB2 0.02 0.14 -0.13 -0.04 2.09 2.08 3ie9A1 GLU 75 HB3 0.02 -0.15 0.24 -0.04 1.99 2.06 3ie9A1 GLU 75 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 3ie9A1 GLU 75 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 3ie9A1 GLN 76 H 0.02 0.49 -0.19 -0.55 8.47 8.24 3ie9A1 GLN 76 HA -0.04 0.17 0.99 -0.75 4.36 4.73 3ie9A1 GLN 76 HB2 -0.00 0.10 0.08 -0.04 2.15 2.28 3ie9A1 GLN 76 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 3ie9A1 GLN 76 HG2 0.00 -0.00 -0.14 -0.04 2.40 2.22 3ie9A1 GLN 76 HG3 0.01 0.08 -0.29 -0.04 2.39 2.15 3ie9A1 GLN 76 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 3ie9A1 GLN 76 HE22 0.03 -0.02 -0.16 -0.04 7.69 7.50 3ie9A1 ALA 77 H -0.31 0.55 0.36 -0.55 8.40 8.45 3ie9A1 ALA 77 HA -0.05 0.32 1.12 -0.75 4.34 4.97 3ie9A1 ALA 77 HB3 -0.37 -0.03 -0.15 -0.04 1.41 0.82 3ie9A1 TYR 78 H 0.10 0.58 0.31 -0.55 8.29 8.73 3ie9A1 TYR 78 HA 0.01 0.11 0.70 -0.75 4.56 4.63 3ie9A1 TYR 78 HB2 -0.02 0.07 -0.19 -0.04 3.06 2.88 3ie9A1 TYR 78 HB3 0.09 -0.07 0.01 -0.04 2.98 2.96 3ie9A1 TYR 78 HD2 0.03 -0.03 -0.15 -0.04 7.15 6.96 3ie9A1 TYR 78 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.76 3ie9A1 SER 79 H -0.16 0.21 0.20 -0.55 8.46 8.16 3ie9A1 SER 79 HA 0.13 0.36 1.25 -0.75 4.49 5.47 3ie9A1 SER 79 HB2 0.03 -0.08 0.04 -0.04 3.95 3.90 3ie9A1 SER 79 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 3ie9A1 LEU 80 H 0.10 0.65 0.40 -0.55 8.37 8.97 3ie9A1 LEU 80 HA -0.21 0.22 0.66 -0.75 4.35 4.27 3ie9A1 LEU 80 HB2 0.01 -0.06 0.00 -0.04 1.64 1.55 3ie9A1 LEU 80 HB3 -0.55 0.03 -0.04 -0.04 1.64 1.04 3ie9A1 LEU 80 HG -0.02 -0.03 -0.39 -0.04 1.64 1.16 3ie9A1 LEU 80 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 3ie9A1 LEU 80 HD23 -0.19 0.03 -0.03 -0.04 0.89 0.66 3ie9A1 THR 81 H -0.24 0.67 0.30 -0.55 8.28 8.46 3ie9A1 THR 81 HA -0.04 0.25 1.03 -0.75 4.39 4.88 3ie9A1 THR 81 HB -0.12 -0.11 0.08 -0.04 4.32 4.12 3ie9A1 THR 81 HG23 -0.03 0.03 -0.34 -0.04 1.22 0.83 3ie9A1 PHE 82 H 0.20 0.54 0.20 -0.55 8.34 8.73 3ie9A1 PHE 82 HA -0.12 0.21 0.94 -0.75 4.62 4.90 3ie9A1 PHE 82 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 3ie9A1 PHE 82 HB3 -0.00 0.06 -0.01 -0.04 3.06 3.07 3ie9A1 PHE 82 HD2 -0.22 0.10 -0.05 -0.04 7.28 7.07 3ie9A1 PHE 82 HE2 -0.10 -0.00 -0.12 -0.04 7.38 7.11 3ie9A1 PHE 82 HZ 0.29 -0.01 -0.15 -0.04 7.32 7.41 3ie9A1 THR 83 H -0.02 0.67 0.21 -0.55 8.28 8.59 3ie9A1 THR 83 HA 0.03 0.04 0.63 -0.75 4.39 4.33 3ie9A1 THR 83 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 3ie9A1 THR 83 HG23 -0.06 0.02 -0.26 -0.04 1.22 0.88 3ie9A1 GLU 84 H 0.12 0.23 -0.01 -0.55 8.60 8.40 3ie9A1 GLU 84 HA 0.08 0.08 0.84 -0.75 4.29 4.53 3ie9A1 GLU 84 HB2 0.05 0.05 -0.21 -0.04 2.09 1.94 3ie9A1 GLU 84 HB3 0.13 0.01 0.06 -0.04 1.99 2.15 3ie9A1 GLU 84 HG2 0.12 0.17 -0.05 -0.04 2.34 2.54 3ie9A1 GLU 84 HG3 0.07 -0.07 0.12 -0.04 2.34 2.41 3ie9A1 ALA 85 H 0.08 0.09 0.13 -0.55 8.40 8.15 3ie9A1 ALA 85 HA 0.10 0.04 0.38 -0.75 4.34 4.10 3ie9A1 ALA 85 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 3ie9A1 GLY 86 H -0.02 0.65 0.48 -0.55 8.43 9.00 3ie9A1 GLY 86 HA2 -0.15 -0.02 0.36 -0.51 4.01 3.70 3ie9A1 GLY 86 HA3 -0.31 0.17 0.60 -0.51 4.01 3.96 3ie9A1 THR 87 H -0.51 0.26 0.22 -0.55 8.28 7.71 3ie9A1 THR 87 HA -0.32 0.26 1.08 -0.75 4.39 4.66 3ie9A1 THR 87 HB -0.15 -0.01 0.13 -0.04 4.32 4.24 3ie9A1 THR 87 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.95 3ie9A1 TYR 88 H 0.01 0.61 0.26 -0.55 8.29 8.62 3ie9A1 TYR 88 HA 0.18 0.17 1.02 -0.75 4.56 5.17 3ie9A1 TYR 88 HB2 0.35 -0.07 0.11 -0.04 3.06 3.40 3ie9A1 TYR 88 HB3 0.46 0.02 -0.05 -0.04 2.98 3.37 3ie9A1 TYR 88 HD2 0.05 0.04 -0.10 -0.04 7.15 7.10 3ie9A1 TYR 88 HE2 0.08 0.07 -0.06 -0.04 6.85 6.90 3ie9A1 ASP 89 H 0.18 0.15 0.19 -0.55 8.40 8.37 3ie9A1 ASP 89 HA 0.02 0.23 0.95 -0.75 4.63 5.08 3ie9A1 ASP 89 HB2 0.06 -0.06 0.16 -0.04 2.71 2.83 3ie9A1 ASP 89 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 3ie9A1 TYR 90 H -0.38 0.63 0.41 -0.55 8.29 8.40 3ie9A1 TYR 90 HA -0.36 0.19 0.75 -0.75 4.56 4.39 3ie9A1 TYR 90 HB2 -1.11 -0.09 -0.04 -0.04 3.06 1.78 3ie9A1 TYR 90 HB3 -1.97 0.03 -0.26 -0.04 2.98 0.74 3ie9A1 TYR 90 HD2 -0.28 0.06 -0.29 -0.04 7.15 6.61 3ie9A1 TYR 90 HE2 -0.89 0.02 -0.30 -0.04 6.85 5.63 3ie9A1 HIS 91 H -0.27 0.50 0.37 -0.55 8.41 8.46 3ie9A1 HIS 91 HA 0.04 0.17 0.75 -0.75 4.63 4.83 3ie9A1 HIS 91 HB2 -0.04 0.20 0.18 -0.04 3.26 3.56 3ie9A1 HIS 91 HB3 -0.12 0.00 -0.06 -0.04 3.20 2.98 3ie9A1 HIS 91 HD2 -0.20 -0.04 -0.12 -0.04 6.97 6.56 3ie9A1 HIS 91 HE1 -0.34 0.00 -0.16 -0.04 7.75 7.21 3ie9A1 CYS 92 H 0.26 0.59 0.18 -0.55 8.50 8.98 3ie9A1 CYS 92 HA 0.07 0.13 0.78 -0.75 4.58 4.80 3ie9A1 CYS 92 HB2 0.22 0.11 0.08 -0.04 2.97 3.33 3ie9A1 CYS 92 HB3 0.22 0.13 0.18 -0.04 2.97 3.46 3ie9A1 THR 93 H 0.02 0.12 -0.04 -0.55 8.28 7.83 3ie9A1 THR 93 HA 0.17 0.05 0.03 -0.75 4.39 3.88 3ie9A1 THR 93 HB 0.01 0.02 0.03 -0.04 4.32 4.33 3ie9A1 THR 93 HG23 0.10 0.00 -0.15 -0.04 1.22 1.12 3ie9A1 PRO 94 HA -0.11 0.12 0.54 -0.51 4.44 4.48 3ie9A1 PRO 94 HB2 -0.63 0.03 -0.02 -0.04 2.28 1.62 3ie9A1 PRO 94 HB3 -0.20 0.00 0.05 -0.04 2.02 1.83 3ie9A1 PRO 94 HG2 -0.47 0.05 -0.07 -0.04 2.03 1.50 3ie9A1 PRO 94 HG3 -0.19 0.06 -0.05 -0.04 2.03 1.81 3ie9A1 PRO 94 HD2 -0.03 -0.07 -0.11 -0.04 3.68 3.43 3ie9A1 PRO 94 HD3 -0.07 0.11 -0.00 -0.04 3.65 3.65 3ie9A1 HIS 95 H 0.01 0.28 -0.52 -0.55 8.41 7.63 3ie9A1 HIS 95 HA 0.07 0.19 0.90 -0.75 4.63 5.03 3ie9A1 HIS 95 HB2 0.10 -0.03 0.18 -0.04 3.26 3.47 3ie9A1 HIS 95 HB3 0.09 -0.04 0.11 -0.04 3.20 3.32 3ie9A1 HIS 95 HD2 0.05 0.06 -0.07 -0.04 6.97 6.97 3ie9A1 HIS 95 HE1 -0.09 0.11 -0.05 -0.04 7.75 7.67 3ie9A1 PRO 96 HA -0.08 0.09 0.22 -0.51 4.44 4.16 3ie9A1 PRO 96 HB2 -0.62 -0.00 -0.08 -0.04 2.28 1.53 3ie9A1 PRO 96 HB3 -0.51 0.00 0.04 -0.04 2.02 1.51 3ie9A1 PRO 96 HG2 -0.19 -0.01 0.01 -0.04 2.03 1.80 3ie9A1 PRO 96 HG3 -0.13 0.14 -0.00 -0.04 2.03 2.00 3ie9A1 PRO 96 HD2 0.03 0.03 0.10 -0.04 3.68 3.79 3ie9A1 PRO 96 HD3 0.00 0.31 -0.45 -0.04 3.65 3.47 3ie9A1 PHE 97 H 0.12 0.04 -0.47 -0.55 8.34 7.47 3ie9A1 PHE 97 HA -0.02 0.16 0.66 -0.75 4.62 4.67 3ie9A1 PHE 97 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 3ie9A1 PHE 97 HB3 -0.01 0.01 0.11 -0.04 3.06 3.13 3ie9A1 PHE 97 HD2 -0.01 0.01 0.00 -0.04 7.28 7.25 3ie9A1 PHE 97 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.29 3ie9A1 PHE 97 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 3ie9A1 LEU 98 H 0.14 0.52 -0.10 -0.55 8.37 8.37 3ie9A1 LEU 98 HA 0.01 0.14 0.84 -0.75 4.35 4.59 3ie9A1 LEU 98 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 3ie9A1 LEU 98 HB3 0.08 0.12 0.27 -0.04 1.64 2.07 3ie9A1 LEU 98 HG -0.51 -0.03 -0.23 -0.04 1.64 0.84 3ie9A1 LEU 98 HD13 -0.51 0.06 -0.39 -0.04 0.93 0.06 3ie9A1 LEU 98 HD23 -0.38 -0.04 -0.12 -0.04 0.89 0.31 3ie9A1 ARG 99 H 0.10 0.26 0.17 -0.55 8.46 8.44 3ie9A1 ARG 99 HA 0.12 0.15 1.07 -0.75 4.34 4.93 3ie9A1 ARG 99 HB2 -0.07 0.01 0.11 -0.04 1.90 1.90 3ie9A1 ARG 99 HB3 -0.01 0.07 0.06 -0.04 1.80 1.88 3ie9A1 ARG 99 HG2 0.06 -0.01 -0.42 -0.04 1.67 1.26 3ie9A1 ARG 99 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 3ie9A1 ARG 99 HD2 -0.09 0.12 -0.00 -0.04 3.22 3.21 3ie9A1 ARG 99 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 3ie9A1 GLY 100 H -0.65 0.66 0.42 -0.55 8.43 8.32 3ie9A1 GLY 100 HA2 -0.17 0.20 0.88 -0.51 4.01 4.40 3ie9A1 GLY 100 HA3 -0.79 -0.05 0.34 -0.51 4.01 3.01 3ie9A1 LYS 101 H -0.04 0.59 0.39 -0.55 8.42 8.80 3ie9A1 LYS 101 HA 0.05 0.22 0.96 -0.75 4.32 4.80 3ie9A1 LYS 101 HB2 -0.04 0.01 -0.15 -0.04 1.87 1.65 3ie9A1 LYS 101 HB3 -0.02 0.03 0.15 -0.04 1.79 1.92 3ie9A1 LYS 101 HG2 -0.04 -0.04 -0.40 -0.04 1.46 0.94 3ie9A1 LYS 101 HG3 0.00 -0.03 -0.18 -0.04 1.46 1.21 3ie9A1 LYS 101 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.49 3ie9A1 LYS 101 HD3 -0.05 -0.02 -0.12 -0.04 1.68 1.45 3ie9A1 LYS 101 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 3ie9A1 LYS 101 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 3ie9A1 VAL 102 H 0.25 0.68 0.30 -0.55 8.24 8.92 3ie9A1 VAL 102 HA -0.01 0.22 1.03 -0.75 4.13 4.61 3ie9A1 VAL 102 HB 0.01 -0.00 0.11 -0.04 2.12 2.19 3ie9A1 VAL 102 HG13 -0.66 -0.01 -0.25 -0.04 0.97 0.01 3ie9A1 VAL 102 HG23 0.28 -0.01 -0.15 -0.04 0.95 1.03 3ie9A1 VAL 103 H -0.23 0.91 0.31 -0.55 8.24 8.69 3ie9A1 VAL 103 HA -0.18 0.20 1.11 -0.75 4.13 4.51 3ie9A1 VAL 103 HB -0.82 -0.02 0.13 -0.04 2.12 1.37 3ie9A1 VAL 103 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 3ie9A1 VAL 103 HG23 -0.27 -0.01 -0.15 -0.04 0.95 0.48 3ie9A1 VAL 104 H -0.09 0.90 0.35 -0.55 8.24 8.85 3ie9A1 VAL 104 HA -0.02 0.24 0.81 -0.75 4.13 4.40 3ie9A1 VAL 104 HB 0.18 0.03 0.17 -0.04 2.12 2.46 3ie9A1 VAL 104 HG13 0.11 -0.04 -0.49 -0.04 0.97 0.51 3ie9A1 VAL 104 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3ie9A1 GLU 105 H 0.02 0.59 0.25 -0.55 8.60 8.92 3ie9A1 GLU 105 HA 0.02 0.22 0.80 -0.75 4.29 4.57 3ie9A1 GLU 105 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 3ie9A1 GLU 105 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 3ie9A1 GLU 105 HG2 0.05 0.17 0.06 -0.04 2.34 2.57 3ie9A1 GLU 105 HG3 0.03 -0.08 0.11 -0.04 2.34 2.36