============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 20 0.900 3.972 4.612 12.829 -99.200 -91.000 TYR 39 0.840 -3.078 10.937 23.721 -99.200 -91.000 PHE 47 1.000 2.934 0.129 22.894 -99.200 -91.000 PHE 55 1.000 14.801 -4.104 11.197 -99.200 -91.000 PHE 57 1.000 11.773 0.766 14.812 -99.200 -91.000 HIS 68 0.900 4.791 13.898 21.227 -99.200 -91.000 TRP 94 1.040 -8.826 5.244 31.829 -99.200 -91.000 TRP6 94 1.020 -10.915 4.275 31.275 -99.200 -91.000 HIS 105 0.900 -10.360 -5.265 28.675 -99.200 -91.000 TYR 107 0.840 -8.235 -9.120 22.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ui9A1 MET 1 HA -0.04 -0.11 0.24 -0.75 4.52 3.84 1ui9A1 MET 1 HB2 -0.06 -0.08 0.05 -0.04 2.15 2.02 1ui9A1 MET 1 HB3 -0.10 0.08 -0.00 -0.04 2.03 1.97 1ui9A1 MET 1 HG2 -0.09 0.12 -0.16 -0.04 2.63 2.46 1ui9A1 MET 1 HG3 -0.05 -0.08 0.05 -0.04 2.56 2.44 1ui9A1 MET 1 HE3 -0.11 0.09 -0.21 -0.04 2.10 1.83 1ui9A1 VAL 2 H -0.04 0.10 0.16 -0.55 8.24 7.91 1ui9A1 VAL 2 HA -0.06 0.38 1.18 -0.75 4.13 4.88 1ui9A1 VAL 2 HB 0.00 -0.07 0.03 -0.04 2.12 2.04 1ui9A1 VAL 2 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 1ui9A1 VAL 2 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 1ui9A1 ARG 3 H 0.02 0.80 0.38 -0.55 8.46 9.11 1ui9A1 ARG 3 HA 0.04 0.09 0.94 -0.75 4.34 4.65 1ui9A1 ARG 3 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 1ui9A1 ARG 3 HB3 0.12 0.06 -0.03 -0.04 1.80 1.91 1ui9A1 ARG 3 HG2 -0.15 0.02 -0.34 -0.04 1.67 1.16 1ui9A1 ARG 3 HG3 -0.14 0.11 -0.16 -0.04 1.67 1.44 1ui9A1 ARG 3 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 1ui9A1 ARG 3 HD3 -0.00 0.09 0.09 -0.04 3.22 3.35 1ui9A1 GLY 4 H 0.10 0.11 0.15 -0.55 8.43 8.25 1ui9A1 GLY 4 HA2 0.12 0.26 0.82 -0.51 4.01 4.70 1ui9A1 GLY 4 HA3 0.09 -0.04 0.29 -0.51 4.01 3.84 1ui9A1 ILE 5 H 0.09 0.53 0.36 -0.55 8.25 8.68 1ui9A1 ILE 5 HA 0.21 0.19 0.91 -0.75 4.18 4.73 1ui9A1 ILE 5 HB -0.02 -0.16 0.12 -0.04 1.89 1.78 1ui9A1 ILE 5 HG12 0.15 0.05 -0.18 -0.04 1.49 1.46 1ui9A1 ILE 5 HG13 0.17 0.07 -0.15 -0.04 1.21 1.26 1ui9A1 ILE 5 HG23 -0.09 0.04 -0.03 -0.04 0.93 0.81 1ui9A1 ILE 5 HD13 -0.41 0.00 -0.07 -0.04 0.88 0.36 1ui9A1 ARG 6 H 0.78 0.17 0.13 -0.55 8.46 8.99 1ui9A1 ARG 6 HA 0.03 0.40 1.16 -0.75 4.34 5.17 1ui9A1 ARG 6 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 1ui9A1 ARG 6 HB3 0.05 0.02 -0.01 -0.04 1.80 1.82 1ui9A1 ARG 6 HG2 0.01 -0.05 -0.14 -0.04 1.67 1.45 1ui9A1 ARG 6 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1ui9A1 ARG 6 HD2 0.00 0.07 0.15 -0.04 3.22 3.40 1ui9A1 ARG 6 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 1ui9A1 GLY 7 H -0.10 0.52 0.46 -0.55 8.43 8.76 1ui9A1 GLY 7 HA2 -0.27 0.38 0.86 -0.51 4.01 4.46 1ui9A1 GLY 7 HA3 -0.13 -0.03 0.38 -0.51 4.01 3.72 1ui9A1 ALA 8 H -0.37 0.60 0.43 -0.55 8.40 8.51 1ui9A1 ALA 8 HA -0.14 0.27 0.81 -0.75 4.34 4.53 1ui9A1 ALA 8 HB3 -0.31 0.01 0.02 -0.04 1.41 1.08 1ui9A1 ILE 9 H -0.04 0.55 0.37 -0.55 8.25 8.59 1ui9A1 ILE 9 HA -0.01 0.15 0.73 -0.75 4.18 4.29 1ui9A1 ILE 9 HB -0.03 0.04 -0.12 -0.04 1.89 1.74 1ui9A1 ILE 9 HG12 -0.01 0.19 -0.02 -0.04 1.49 1.61 1ui9A1 ILE 9 HG13 -0.00 -0.10 0.05 -0.04 1.21 1.11 1ui9A1 ILE 9 HG23 -0.02 0.05 -0.15 -0.04 0.93 0.76 1ui9A1 ILE 9 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1ui9A1 THR 10 H 0.01 0.09 0.21 -0.55 8.28 8.04 1ui9A1 THR 10 HA 0.00 0.42 1.18 -0.75 4.39 5.24 1ui9A1 THR 10 HB 0.01 0.20 0.11 -0.04 4.32 4.59 1ui9A1 THR 10 HG23 0.02 0.01 -0.19 -0.04 1.22 1.01 1ui9A1 VAL 11 H -0.00 0.57 0.30 -0.55 8.24 8.56 1ui9A1 VAL 11 HA 0.00 0.13 0.89 -0.75 4.13 4.40 1ui9A1 VAL 11 HB 0.01 -0.08 0.02 -0.04 2.12 2.02 1ui9A1 VAL 11 HG13 -0.00 -0.00 -0.25 -0.04 0.97 0.68 1ui9A1 VAL 11 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.85 1ui9A1 GLU 12 H 0.01 0.12 0.14 -0.55 8.60 8.33 1ui9A1 GLU 12 HA 0.01 0.18 0.56 -0.75 4.29 4.28 1ui9A1 GLU 12 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1ui9A1 GLU 12 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 1ui9A1 GLU 12 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ui9A1 GLU 12 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1ui9A1 GLU 13 H 0.01 0.08 -0.08 -0.55 8.60 8.06 1ui9A1 GLU 13 HA 0.01 0.26 0.82 -0.75 4.29 4.62 1ui9A1 GLU 13 HB2 0.01 -0.11 -0.05 -0.04 2.09 1.91 1ui9A1 GLU 13 HB3 0.01 0.03 -0.03 -0.04 1.99 1.97 1ui9A1 GLU 13 HG2 0.01 0.20 -0.16 -0.04 2.34 2.35 1ui9A1 GLU 13 HG3 0.01 -0.12 -0.35 -0.04 2.34 1.85 1ui9A1 ASP 14 H 0.01 0.24 0.07 -0.55 8.40 8.17 1ui9A1 ASP 14 HA 0.01 0.11 0.69 -0.75 4.63 4.68 1ui9A1 ASP 14 HB2 -0.00 0.17 0.15 -0.04 2.71 2.99 1ui9A1 ASP 14 HB3 0.01 0.02 0.25 -0.04 2.70 2.94 1ui9A1 THR 15 H 0.03 0.40 0.13 -0.55 8.28 8.28 1ui9A1 THR 15 HA 0.08 0.27 0.79 -0.75 4.39 4.77 1ui9A1 THR 15 HB 0.04 0.03 0.11 -0.04 4.32 4.46 1ui9A1 THR 15 HG23 0.03 0.03 -0.24 -0.04 1.22 1.00 1ui9A1 PRO 16 HA 0.11 0.24 0.54 -0.51 4.44 4.81 1ui9A1 PRO 16 HB2 0.12 0.01 0.08 -0.04 2.28 2.44 1ui9A1 PRO 16 HB3 0.36 0.09 0.12 -0.04 2.02 2.55 1ui9A1 PRO 16 HG2 0.06 0.08 0.12 -0.04 2.03 2.25 1ui9A1 PRO 16 HG3 0.25 0.08 0.17 -0.04 2.03 2.49 1ui9A1 PRO 16 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1ui9A1 PRO 16 HD3 0.11 0.17 0.25 -0.04 3.65 4.14 1ui9A1 GLU 17 H 0.05 0.15 -0.13 -0.55 8.60 8.13 1ui9A1 GLU 17 HA 0.05 0.12 0.41 -0.75 4.29 4.12 1ui9A1 GLU 17 HB2 0.03 -0.05 0.06 -0.04 2.09 2.09 1ui9A1 GLU 17 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 1ui9A1 GLU 17 HG2 -0.00 0.07 0.02 -0.04 2.34 2.38 1ui9A1 GLU 17 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1ui9A1 ALA 18 H 0.04 0.08 -0.19 -0.55 8.40 7.79 1ui9A1 ALA 18 HA 0.03 0.08 0.45 -0.75 4.34 4.14 1ui9A1 ALA 18 HB3 0.02 0.01 0.12 -0.04 1.41 1.53 1ui9A1 ILE 19 H 0.04 0.46 -0.16 -0.55 8.25 8.04 1ui9A1 ILE 19 HA -0.00 0.05 0.37 -0.75 4.18 3.84 1ui9A1 ILE 19 HB 0.03 0.12 0.14 -0.04 1.89 2.13 1ui9A1 ILE 19 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 1ui9A1 ILE 19 HG13 0.01 0.07 0.08 -0.04 1.21 1.32 1ui9A1 ILE 19 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.66 1ui9A1 ILE 19 HD13 -0.05 -0.01 -0.30 -0.04 0.88 0.48 1ui9A1 HIS 20 H 0.15 0.56 -0.16 -0.55 8.41 8.41 1ui9A1 HIS 20 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 1ui9A1 HIS 20 HB2 0.05 0.05 0.10 -0.04 3.26 3.43 1ui9A1 HIS 20 HB3 0.02 0.09 0.19 -0.04 3.20 3.46 1ui9A1 HIS 20 HD2 0.00 0.01 -0.18 -0.04 6.97 6.77 1ui9A1 HIS 20 HE1 -0.01 0.15 -0.39 -0.04 7.75 7.46 1ui9A1 GLN 21 H 0.12 0.57 -0.04 -0.55 8.47 8.57 1ui9A1 GLN 21 HA 0.02 0.04 0.40 -0.75 4.36 4.07 1ui9A1 GLN 21 HB2 0.08 0.02 0.13 -0.04 2.15 2.33 1ui9A1 GLN 21 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 1ui9A1 GLN 21 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1ui9A1 GLN 21 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.37 1ui9A1 GLN 21 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.85 1ui9A1 GLN 21 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1ui9A1 ALA 22 H 0.00 0.51 -0.18 -0.55 8.40 8.19 1ui9A1 ALA 22 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1ui9A1 ALA 22 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1ui9A1 THR 23 H -0.06 0.58 -0.16 -0.55 8.28 8.09 1ui9A1 THR 23 HA -0.02 0.01 0.35 -0.75 4.39 3.98 1ui9A1 THR 23 HB -0.17 0.09 0.15 -0.04 4.32 4.35 1ui9A1 THR 23 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.95 1ui9A1 ARG 24 H -0.15 0.55 -0.17 -0.55 8.46 8.13 1ui9A1 ARG 24 HA -0.09 0.02 0.32 -0.75 4.34 3.84 1ui9A1 ARG 24 HB2 -0.26 0.02 0.12 -0.04 1.90 1.74 1ui9A1 ARG 24 HB3 -0.09 0.09 0.14 -0.04 1.80 1.90 1ui9A1 ARG 24 HG2 -0.04 -0.02 -0.17 -0.04 1.67 1.40 1ui9A1 ARG 24 HG3 -0.07 0.03 0.01 -0.04 1.67 1.60 1ui9A1 ARG 24 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1ui9A1 ARG 24 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1ui9A1 GLU 25 H -0.04 0.57 -0.13 -0.55 8.60 8.46 1ui9A1 GLU 25 HA -0.02 0.01 0.36 -0.75 4.29 3.89 1ui9A1 GLU 25 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 1ui9A1 GLU 25 HB3 -0.02 0.09 0.15 -0.04 1.99 2.17 1ui9A1 GLU 25 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1ui9A1 GLU 25 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1ui9A1 LEU 26 H -0.02 0.56 -0.21 -0.55 8.37 8.15 1ui9A1 LEU 26 HA -0.03 0.00 0.38 -0.75 4.35 3.95 1ui9A1 LEU 26 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 1ui9A1 LEU 26 HB3 -0.01 0.10 0.09 -0.04 1.64 1.78 1ui9A1 LEU 26 HG -0.04 0.01 -0.33 -0.04 1.64 1.24 1ui9A1 LEU 26 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 1ui9A1 LEU 26 HD23 -0.03 -0.04 -0.28 -0.04 0.89 0.49 1ui9A1 LEU 27 H -0.01 0.65 -0.09 -0.55 8.37 8.38 1ui9A1 LEU 27 HA -0.03 -0.00 0.34 -0.75 4.35 3.90 1ui9A1 LEU 27 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 1ui9A1 LEU 27 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1ui9A1 LEU 27 HG 0.09 0.10 -0.01 -0.04 1.64 1.78 1ui9A1 LEU 27 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.78 1ui9A1 LEU 27 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1ui9A1 LEU 28 H -0.02 0.64 -0.14 -0.55 8.37 8.31 1ui9A1 LEU 28 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1ui9A1 LEU 28 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 1ui9A1 LEU 28 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1ui9A1 LEU 28 HG -0.01 0.10 0.06 -0.04 1.64 1.76 1ui9A1 LEU 28 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1ui9A1 LEU 28 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1ui9A1 LYS 29 H -0.03 0.53 -0.17 -0.55 8.42 8.20 1ui9A1 LYS 29 HA -0.03 0.01 0.48 -0.75 4.32 4.03 1ui9A1 LYS 29 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 1ui9A1 LYS 29 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1ui9A1 LYS 29 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1ui9A1 LYS 29 HG3 -0.01 0.18 0.09 -0.04 1.46 1.68 1ui9A1 LYS 29 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.55 1ui9A1 LYS 29 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1ui9A1 LYS 29 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ui9A1 LYS 29 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1ui9A1 MET 30 H -0.05 0.58 -0.15 -0.55 8.47 8.30 1ui9A1 MET 30 HA -0.08 0.05 0.43 -0.75 4.52 4.16 1ui9A1 MET 30 HB2 -0.09 0.11 0.12 -0.04 2.15 2.25 1ui9A1 MET 30 HB3 -0.12 -0.03 -0.05 -0.04 2.03 1.79 1ui9A1 MET 30 HG2 -0.07 -0.00 0.03 -0.04 2.63 2.55 1ui9A1 MET 30 HG3 -0.06 0.13 0.05 -0.04 2.56 2.63 1ui9A1 MET 30 HE3 -0.07 0.02 -0.37 -0.04 2.10 1.64 1ui9A1 LEU 31 H -0.08 0.45 -0.23 -0.55 8.37 7.96 1ui9A1 LEU 31 HA -0.22 0.01 0.41 -0.75 4.35 3.80 1ui9A1 LEU 31 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 1ui9A1 LEU 31 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.53 1ui9A1 LEU 31 HG -0.05 0.20 0.04 -0.04 1.64 1.79 1ui9A1 LEU 31 HD13 0.14 -0.04 -0.12 -0.04 0.93 0.87 1ui9A1 LEU 31 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1ui9A1 GLU 32 H -0.06 0.56 -0.06 -0.55 8.60 8.49 1ui9A1 GLU 32 HA -0.05 0.03 0.41 -0.75 4.29 3.92 1ui9A1 GLU 32 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 1ui9A1 GLU 32 HB3 -0.04 0.03 0.19 -0.04 1.99 2.14 1ui9A1 GLU 32 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.08 1ui9A1 GLU 32 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1ui9A1 ALA 33 H -0.07 0.71 -0.11 -0.55 8.40 8.39 1ui9A1 ALA 33 HA -0.03 -0.01 0.39 -0.75 4.34 3.93 1ui9A1 ALA 33 HB3 -0.05 0.00 0.06 -0.04 1.41 1.39 1ui9A1 ASN 34 H -0.16 0.29 -0.51 -0.55 8.53 7.61 1ui9A1 ASN 34 HA -0.04 0.18 0.88 -0.75 4.76 5.02 1ui9A1 ASN 34 HB2 -0.52 0.10 0.11 -0.04 2.88 2.53 1ui9A1 ASN 34 HB3 -0.68 -0.08 0.15 -0.04 2.79 2.15 1ui9A1 ASN 34 HD21 -0.17 0.46 0.17 -0.04 7.03 7.45 1ui9A1 ASN 34 HD22 -0.24 0.48 0.15 -0.04 7.74 8.08 1ui9A1 GLY 35 H -0.07 0.43 -0.30 -0.55 8.43 7.94 1ui9A1 GLY 35 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1ui9A1 GLY 35 HA3 0.02 -0.03 0.34 -0.51 4.01 3.82 1ui9A1 ILE 36 H -0.18 0.45 -0.19 -0.55 8.25 7.79 1ui9A1 ILE 36 HA -0.02 0.01 0.53 -0.75 4.18 3.95 1ui9A1 ILE 36 HB -0.23 -0.02 0.08 -0.04 1.89 1.68 1ui9A1 ILE 36 HG12 -0.77 0.01 -0.05 -0.04 1.49 0.64 1ui9A1 ILE 36 HG13 -0.70 0.06 -0.12 -0.04 1.21 0.41 1ui9A1 ILE 36 HG23 -0.11 -0.05 -0.17 -0.04 0.93 0.56 1ui9A1 ILE 36 HD13 -1.09 -0.01 -0.08 -0.04 0.88 -0.34 1ui9A1 GLN 37 H 0.02 0.12 0.23 -0.55 8.47 8.30 1ui9A1 GLN 37 HA -0.05 0.16 0.60 -0.75 4.36 4.31 1ui9A1 GLN 37 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1ui9A1 GLN 37 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.98 1ui9A1 GLN 37 HG2 0.02 0.23 0.08 -0.04 2.40 2.69 1ui9A1 GLN 37 HG3 0.02 -0.04 0.06 -0.04 2.39 2.40 1ui9A1 GLN 37 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1ui9A1 GLN 37 HE22 0.01 -0.02 0.02 -0.04 7.69 7.65 1ui9A1 SER 38 H -0.01 0.15 0.06 -0.55 8.46 8.12 1ui9A1 SER 38 HA -0.20 0.24 0.84 -0.75 4.49 4.61 1ui9A1 SER 38 HB2 -0.04 0.13 -0.10 -0.04 3.95 3.90 1ui9A1 SER 38 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1ui9A1 TYR 39 H -0.20 0.23 0.12 -0.55 8.29 7.89 1ui9A1 TYR 39 HA -0.02 0.13 0.42 -0.75 4.56 4.34 1ui9A1 TYR 39 HB2 0.01 0.01 0.03 -0.04 3.06 3.06 1ui9A1 TYR 39 HB3 -0.00 0.03 0.03 -0.04 2.98 3.00 1ui9A1 TYR 39 HD2 -0.02 0.03 -0.09 -0.04 7.15 7.02 1ui9A1 TYR 39 HE2 -0.04 0.07 -0.08 -0.04 6.85 6.76 1ui9A1 GLU 40 H 0.08 0.01 -0.29 -0.55 8.60 7.86 1ui9A1 GLU 40 HA 0.09 0.15 0.33 -0.75 4.29 4.11 1ui9A1 GLU 40 HB2 0.06 -0.02 -0.04 -0.04 2.09 2.04 1ui9A1 GLU 40 HB3 0.06 0.06 0.06 -0.04 1.99 2.12 1ui9A1 GLU 40 HG2 0.07 0.06 0.01 -0.04 2.34 2.43 1ui9A1 GLU 40 HG3 0.06 -0.11 0.04 -0.04 2.34 2.28 1ui9A1 GLU 41 H 0.12 0.23 -0.68 -0.55 8.60 7.72 1ui9A1 GLU 41 HA 0.16 0.11 0.55 -0.75 4.29 4.36 1ui9A1 GLU 41 HB2 0.20 0.09 0.07 -0.04 2.09 2.40 1ui9A1 GLU 41 HB3 0.54 0.05 0.13 -0.04 1.99 2.66 1ui9A1 GLU 41 HG2 0.18 0.05 0.05 -0.04 2.34 2.57 1ui9A1 GLU 41 HG3 0.13 -0.12 0.01 -0.04 2.34 2.32 1ui9A1 LEU 42 H 0.12 0.52 -0.22 -0.55 8.37 8.24 1ui9A1 LEU 42 HA 0.16 0.11 0.88 -0.75 4.35 4.75 1ui9A1 LEU 42 HB2 0.04 0.09 0.12 -0.04 1.64 1.85 1ui9A1 LEU 42 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1ui9A1 LEU 42 HG 0.05 -0.04 -0.01 -0.04 1.64 1.59 1ui9A1 LEU 42 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1ui9A1 LEU 42 HD23 -0.08 -0.00 -0.17 -0.04 0.89 0.60 1ui9A1 ALA 43 H 0.10 0.60 0.41 -0.55 8.40 8.97 1ui9A1 ALA 43 HA 0.05 0.07 0.49 -0.75 4.34 4.20 1ui9A1 ALA 43 HB3 0.04 -0.03 0.07 -0.04 1.41 1.45 1ui9A1 ALA 44 H 0.02 0.29 0.21 -0.55 8.40 8.37 1ui9A1 ALA 44 HA -0.01 0.22 0.44 -0.75 4.34 4.23 1ui9A1 ALA 44 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.34 1ui9A1 VAL 45 H -0.07 0.72 0.31 -0.55 8.24 8.66 1ui9A1 VAL 45 HA -0.17 0.17 1.03 -0.75 4.13 4.41 1ui9A1 VAL 45 HB -0.22 0.01 0.04 -0.04 2.12 1.91 1ui9A1 VAL 45 HG13 -0.69 -0.03 -0.23 -0.04 0.97 -0.02 1ui9A1 VAL 45 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 1ui9A1 ILE 46 H -0.22 0.66 0.32 -0.55 8.25 8.45 1ui9A1 ILE 46 HA -0.10 0.22 1.14 -0.75 4.18 4.68 1ui9A1 ILE 46 HB -0.08 -0.01 0.13 -0.04 1.89 1.90 1ui9A1 ILE 46 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.33 1ui9A1 ILE 46 HG13 -0.06 -0.04 -0.24 -0.04 1.21 0.84 1ui9A1 ILE 46 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 1ui9A1 ILE 46 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1ui9A1 PHE 47 H 0.13 0.75 0.52 -0.55 8.34 9.18 1ui9A1 PHE 47 HA -0.03 0.34 1.15 -0.75 4.62 5.33 1ui9A1 PHE 47 HB2 -0.02 -0.10 0.10 -0.04 3.15 3.09 1ui9A1 PHE 47 HB3 -0.03 0.03 0.07 -0.04 3.06 3.09 1ui9A1 PHE 47 HD2 -0.03 0.09 -0.12 -0.04 7.28 7.18 1ui9A1 PHE 47 HE2 -0.05 0.01 -0.15 -0.04 7.38 7.15 1ui9A1 PHE 47 HZ -0.07 0.02 -0.17 -0.04 7.32 7.06 1ui9A1 THR 48 H 0.11 0.52 0.37 -0.55 8.28 8.74 1ui9A1 THR 48 HA 0.05 0.42 0.93 -0.75 4.39 5.03 1ui9A1 THR 48 HB 0.02 -0.00 -0.03 -0.04 4.32 4.26 1ui9A1 THR 48 HG23 0.02 0.01 -0.22 -0.04 1.22 0.98 1ui9A1 VAL 49 H 0.01 0.48 0.34 -0.55 8.24 8.51 1ui9A1 VAL 49 HA -0.01 0.23 1.06 -0.75 4.13 4.65 1ui9A1 VAL 49 HB -0.05 0.02 0.03 -0.04 2.12 2.08 1ui9A1 VAL 49 HG13 -0.07 0.06 -0.07 -0.04 0.97 0.85 1ui9A1 VAL 49 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 1ui9A1 THR 50 H -0.02 0.33 0.26 -0.55 8.28 8.29 1ui9A1 THR 50 HA -0.02 0.17 0.60 -0.75 4.39 4.39 1ui9A1 THR 50 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 1ui9A1 THR 50 HG23 -0.00 0.11 0.02 -0.04 1.22 1.31 1ui9A1 GLU 51 H -0.02 0.20 0.17 -0.55 8.60 8.40 1ui9A1 GLU 51 HA -0.05 0.19 0.40 -0.75 4.29 4.07 1ui9A1 GLU 51 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 1ui9A1 GLU 51 HB3 -0.03 0.06 0.16 -0.04 1.99 2.14 1ui9A1 GLU 51 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.36 1ui9A1 GLU 51 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.16 1ui9A1 ASP 52 H -0.03 -0.02 -0.39 -0.55 8.40 7.42 1ui9A1 ASP 52 HA -0.04 0.21 0.65 -0.75 4.63 4.70 1ui9A1 ASP 52 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 1ui9A1 ASP 52 HB3 -0.02 0.06 0.05 -0.04 2.70 2.74 1ui9A1 LEU 53 H -0.06 0.49 -0.36 -0.55 8.37 7.90 1ui9A1 LEU 53 HA -0.05 0.04 0.74 -0.75 4.35 4.33 1ui9A1 LEU 53 HB2 -0.07 0.17 0.03 -0.04 1.64 1.73 1ui9A1 LEU 53 HB3 -0.07 -0.07 -0.14 -0.04 1.64 1.32 1ui9A1 LEU 53 HG -0.03 -0.15 -0.24 -0.04 1.64 1.19 1ui9A1 LEU 53 HD13 -0.03 0.00 -0.23 -0.04 0.93 0.63 1ui9A1 LEU 53 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 1ui9A1 THR 54 H -0.09 0.03 -0.06 -0.55 8.28 7.61 1ui9A1 THR 54 HA -0.26 0.33 0.90 -0.75 4.39 4.61 1ui9A1 THR 54 HB -0.21 -0.14 0.11 -0.04 4.32 4.04 1ui9A1 THR 54 HG23 -0.70 0.02 -0.10 -0.04 1.22 0.39 1ui9A1 PHE 55 H -0.05 0.10 -0.03 -0.55 8.34 7.80 1ui9A1 PHE 55 HA -0.39 0.22 0.63 -0.75 4.62 4.33 1ui9A1 PHE 55 HB2 -0.05 -0.08 0.17 -0.04 3.15 3.16 1ui9A1 PHE 55 HB3 -0.02 0.02 0.10 -0.04 3.06 3.12 1ui9A1 PHE 55 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 1ui9A1 PHE 55 HE2 0.03 0.03 -0.01 -0.04 7.38 7.38 1ui9A1 PHE 55 HZ 0.01 0.03 -0.02 -0.04 7.32 7.31 1ui9A1 ALA 56 H -0.43 0.54 -0.19 -0.55 8.40 7.78 1ui9A1 ALA 56 HA -0.23 0.04 0.70 -0.75 4.34 4.09 1ui9A1 ALA 56 HB3 -0.18 0.02 -0.12 -0.04 1.41 1.08 1ui9A1 PHE 57 H -0.04 0.17 -0.03 -0.55 8.34 7.88 1ui9A1 PHE 57 HA -0.05 0.26 0.83 -0.75 4.62 4.90 1ui9A1 PHE 57 HB2 0.03 0.00 0.13 -0.04 3.15 3.27 1ui9A1 PHE 57 HB3 0.00 -0.04 0.11 -0.04 3.06 3.09 1ui9A1 PHE 57 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 1ui9A1 PHE 57 HE2 0.07 0.01 -0.06 -0.04 7.38 7.36 1ui9A1 PHE 57 HZ 0.20 0.02 -0.06 -0.04 7.32 7.43 1ui9A1 PRO 58 HA -0.26 0.07 0.35 -0.51 4.44 4.08 1ui9A1 PRO 58 HB2 -1.71 0.09 -0.09 -0.04 2.28 0.53 1ui9A1 PRO 58 HB3 -0.49 0.05 0.01 -0.04 2.02 1.55 1ui9A1 PRO 58 HG2 -0.52 0.01 -0.06 -0.04 2.03 1.42 1ui9A1 PRO 58 HG3 -0.38 0.10 -0.09 -0.04 2.03 1.62 1ui9A1 PRO 58 HD2 -0.14 0.32 -0.16 -0.04 3.68 3.65 1ui9A1 PRO 58 HD3 -0.20 0.06 -0.31 -0.04 3.65 3.17 1ui9A1 ALA 59 H -0.17 0.15 -0.37 -0.55 8.40 7.47 1ui9A1 ALA 59 HA -0.05 0.12 0.33 -0.75 4.34 3.98 1ui9A1 ALA 59 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1ui9A1 GLU 60 H 0.05 0.34 -0.27 -0.55 8.60 8.18 1ui9A1 GLU 60 HA 0.04 0.08 0.42 -0.75 4.29 4.08 1ui9A1 GLU 60 HB2 0.19 0.14 0.09 -0.04 2.09 2.46 1ui9A1 GLU 60 HB3 0.10 -0.00 0.02 -0.04 1.99 2.07 1ui9A1 GLU 60 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 1ui9A1 GLU 60 HG3 -0.11 0.01 0.01 -0.04 2.34 2.21 1ui9A1 ALA 61 H -0.07 0.31 -0.32 -0.55 8.40 7.77 1ui9A1 ALA 61 HA -0.34 0.05 0.46 -0.75 4.34 3.75 1ui9A1 ALA 61 HB3 -0.34 0.04 0.07 -0.04 1.41 1.13 1ui9A1 ALA 62 H -0.07 0.34 -0.17 -0.55 8.40 7.95 1ui9A1 ALA 62 HA -0.09 0.06 0.35 -0.75 4.34 3.90 1ui9A1 ALA 62 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 1ui9A1 ARG 63 H -0.06 0.43 -0.28 -0.55 8.46 8.00 1ui9A1 ARG 63 HA -0.37 -0.03 0.25 -0.75 4.34 3.43 1ui9A1 ARG 63 HB2 -0.03 0.04 0.01 -0.04 1.90 1.88 1ui9A1 ARG 63 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 1ui9A1 ARG 63 HG2 0.07 0.04 -0.32 -0.04 1.67 1.42 1ui9A1 ARG 63 HG3 0.12 -0.05 -0.06 -0.04 1.67 1.63 1ui9A1 ARG 63 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1ui9A1 ARG 63 HD3 0.12 -0.02 -0.05 -0.04 3.22 3.23 1ui9A1 GLN 64 H -0.01 0.46 -0.25 -0.55 8.47 8.13 1ui9A1 GLN 64 HA 0.04 0.02 0.38 -0.75 4.36 4.04 1ui9A1 GLN 64 HB2 0.14 0.02 0.14 -0.04 2.15 2.42 1ui9A1 GLN 64 HB3 0.04 0.11 0.12 -0.04 2.02 2.26 1ui9A1 GLN 64 HG2 0.06 0.02 -0.15 -0.04 2.40 2.29 1ui9A1 GLN 64 HG3 0.07 -0.03 0.06 -0.04 2.39 2.45 1ui9A1 GLN 64 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.96 1ui9A1 GLN 64 HE22 0.06 0.00 -0.00 -0.04 7.69 7.71 1ui9A1 ILE 65 H -0.07 0.33 -0.39 -0.55 8.25 7.58 1ui9A1 ILE 65 HA 0.04 0.14 0.69 -0.75 4.18 4.29 1ui9A1 ILE 65 HB 0.10 -0.02 0.14 -0.04 1.89 2.07 1ui9A1 ILE 65 HG12 -0.09 0.15 0.11 -0.04 1.49 1.62 1ui9A1 ILE 65 HG13 -0.14 0.00 -0.14 -0.04 1.21 0.89 1ui9A1 ILE 65 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.87 1ui9A1 ILE 65 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 1ui9A1 GLY 66 H -0.16 0.46 -0.59 -0.55 8.43 7.60 1ui9A1 GLY 66 HA2 -0.11 0.02 0.31 -0.51 4.01 3.72 1ui9A1 GLY 66 HA3 0.18 0.12 0.62 -0.51 4.01 4.43 1ui9A1 MET 67 H -0.35 0.67 -0.02 -0.55 8.47 8.22 1ui9A1 MET 67 HA -0.38 0.10 0.56 -0.75 4.52 4.05 1ui9A1 MET 67 HB2 -0.28 -0.02 -0.08 -0.04 2.15 1.72 1ui9A1 MET 67 HB3 -0.32 -0.01 0.10 -0.04 2.03 1.76 1ui9A1 MET 67 HG2 -1.71 -0.01 -0.10 -0.04 2.63 0.77 1ui9A1 MET 67 HG3 -0.78 0.07 -0.13 -0.04 2.56 1.69 1ui9A1 MET 67 HE3 -0.23 0.00 -0.07 -0.04 2.10 1.76 1ui9A1 HIS 68 H -0.22 0.27 -0.77 -0.55 8.41 7.15 1ui9A1 HIS 68 HA -0.00 0.04 0.28 -0.75 4.63 4.19 1ui9A1 HIS 68 HB2 0.03 0.01 0.03 -0.04 3.26 3.28 1ui9A1 HIS 68 HB3 0.02 0.00 -0.01 -0.04 3.20 3.17 1ui9A1 HIS 68 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 1ui9A1 HIS 68 HE1 0.03 0.03 0.03 -0.04 7.75 7.79 1ui9A1 ARG 69 H 0.10 0.09 -0.24 -0.55 8.46 7.86 1ui9A1 ARG 69 HA 0.06 0.15 0.57 -0.75 4.34 4.37 1ui9A1 ARG 69 HB2 0.08 0.00 -0.04 -0.04 1.90 1.90 1ui9A1 ARG 69 HB3 0.06 0.03 0.10 -0.04 1.80 1.95 1ui9A1 ARG 69 HG2 0.11 -0.10 -0.08 -0.04 1.67 1.57 1ui9A1 ARG 69 HG3 0.08 -0.00 -0.01 -0.04 1.67 1.70 1ui9A1 ARG 69 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 1ui9A1 ARG 69 HD3 0.05 0.05 -0.07 -0.04 3.22 3.21 1ui9A1 VAL 70 H -0.01 0.33 -0.49 -0.55 8.24 7.51 1ui9A1 VAL 70 HA 0.01 0.26 0.66 -0.75 4.13 4.31 1ui9A1 VAL 70 HB -0.09 0.02 0.04 -0.04 2.12 2.05 1ui9A1 VAL 70 HG13 -0.05 0.04 -0.23 -0.04 0.97 0.70 1ui9A1 VAL 70 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 1ui9A1 PRO 71 HA 0.02 0.01 0.52 -0.51 4.44 4.48 1ui9A1 PRO 71 HB2 0.01 -0.04 0.04 -0.04 2.28 2.26 1ui9A1 PRO 71 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 1ui9A1 PRO 71 HG2 0.01 -0.10 0.39 -0.04 2.03 2.28 1ui9A1 PRO 71 HG3 0.02 0.08 0.22 -0.04 2.03 2.30 1ui9A1 PRO 71 HD2 0.01 0.16 0.19 -0.04 3.68 4.00 1ui9A1 PRO 71 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 1ui9A1 LEU 72 H 0.04 0.16 0.27 -0.55 8.37 8.29 1ui9A1 LEU 72 HA 0.02 0.39 1.13 -0.75 4.35 5.13 1ui9A1 LEU 72 HB2 0.12 -0.08 0.04 -0.04 1.64 1.68 1ui9A1 LEU 72 HB3 0.29 -0.07 0.03 -0.04 1.64 1.85 1ui9A1 LEU 72 HG 0.04 0.36 -0.09 -0.04 1.64 1.91 1ui9A1 LEU 72 HD13 0.11 -0.05 -0.03 -0.04 0.93 0.92 1ui9A1 LEU 72 HD23 0.03 0.01 -0.19 -0.04 0.89 0.69 1ui9A1 LEU 73 H 0.07 0.53 0.42 -0.55 8.37 8.85 1ui9A1 LEU 73 HA 0.08 0.11 0.78 -0.75 4.35 4.56 1ui9A1 LEU 73 HB2 0.03 0.05 -0.20 -0.04 1.64 1.47 1ui9A1 LEU 73 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 1ui9A1 LEU 73 HG 0.04 -0.01 -0.05 -0.04 1.64 1.57 1ui9A1 LEU 73 HD13 0.03 0.00 0.09 -0.04 0.93 1.02 1ui9A1 LEU 73 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1ui9A1 SER 74 H 0.08 0.24 0.17 -0.55 8.46 8.40 1ui9A1 SER 74 HA 0.16 0.28 1.11 -0.75 4.49 5.29 1ui9A1 SER 74 HB2 0.04 0.03 -0.07 -0.04 3.95 3.91 1ui9A1 SER 74 HB3 0.10 0.00 -0.11 -0.04 3.93 3.88 1ui9A1 ALA 75 H 0.06 0.69 0.35 -0.55 8.40 8.96 1ui9A1 ALA 75 HA 0.02 0.17 0.99 -0.75 4.34 4.76 1ui9A1 ALA 75 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1ui9A1 ARG 76 H -0.00 0.13 0.17 -0.55 8.46 8.21 1ui9A1 ARG 76 HA -0.01 0.14 0.71 -0.75 4.34 4.42 1ui9A1 ARG 76 HB2 -0.02 0.00 0.12 -0.04 1.90 1.97 1ui9A1 ARG 76 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.87 1ui9A1 ARG 76 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.37 1ui9A1 ARG 76 HG3 -0.02 0.14 -0.01 -0.04 1.67 1.74 1ui9A1 ARG 76 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1ui9A1 ARG 76 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.18 1ui9A1 GLU 77 H -0.01 0.46 0.22 -0.55 8.60 8.73 1ui9A1 GLU 77 HA 0.00 0.04 0.44 -0.75 4.29 4.02 1ui9A1 GLU 77 HB2 0.01 -0.06 -0.13 -0.04 2.09 1.87 1ui9A1 GLU 77 HB3 -0.00 -0.04 -0.18 -0.04 1.99 1.72 1ui9A1 GLU 77 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 1ui9A1 GLU 77 HG3 0.00 0.21 -0.30 -0.04 2.34 2.22 1ui9A1 VAL 78 H 0.00 0.09 0.12 -0.55 8.24 7.90 1ui9A1 VAL 78 HA -0.00 0.10 0.36 -0.75 4.13 3.84 1ui9A1 VAL 78 HB 0.00 -0.04 0.14 -0.04 2.12 2.18 1ui9A1 VAL 78 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1ui9A1 VAL 78 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1ui9A1 PRO 79 HA -0.01 0.06 0.52 -0.51 4.44 4.50 1ui9A1 PRO 79 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.39 1ui9A1 PRO 79 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.08 1ui9A1 PRO 79 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1ui9A1 PRO 79 HG3 -0.01 0.02 0.11 -0.04 2.03 2.10 1ui9A1 PRO 79 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 1ui9A1 PRO 79 HD3 -0.01 0.24 0.19 -0.04 3.65 4.03 1ui9A1 VAL 80 H -0.00 0.39 0.11 -0.55 8.24 8.18 1ui9A1 VAL 80 HA -0.00 0.10 0.42 -0.75 4.13 3.89 1ui9A1 VAL 80 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 1ui9A1 VAL 80 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.88 1ui9A1 VAL 80 HG23 0.00 0.03 -0.04 -0.04 0.95 0.89 1ui9A1 PRO 81 HA -0.00 -0.01 0.43 -0.51 4.44 4.35 1ui9A1 PRO 81 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1ui9A1 PRO 81 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 1ui9A1 PRO 81 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1ui9A1 PRO 81 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 1ui9A1 PRO 81 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 1ui9A1 PRO 81 HD3 -0.00 0.22 0.31 -0.04 3.65 4.14 1ui9A1 GLY 82 H -0.00 0.09 0.16 -0.55 8.43 8.13 1ui9A1 GLY 82 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.82 1ui9A1 GLY 82 HA3 -0.00 0.06 0.38 -0.51 4.01 3.93 1ui9A1 SER 83 H -0.00 0.32 -0.44 -0.55 8.46 7.79 1ui9A1 SER 83 HA 0.00 0.08 0.42 -0.75 4.49 4.24 1ui9A1 SER 83 HB2 0.01 -0.07 0.07 -0.04 3.95 3.91 1ui9A1 SER 83 HB3 0.00 -0.00 -0.00 -0.04 3.93 3.89 1ui9A1 LEU 84 H 0.01 0.09 0.07 -0.55 8.37 7.99 1ui9A1 LEU 84 HA 0.01 0.09 0.33 -0.75 4.35 4.03 1ui9A1 LEU 84 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1ui9A1 LEU 84 HB3 0.02 -0.07 0.02 -0.04 1.64 1.58 1ui9A1 LEU 84 HG 0.02 0.11 -0.29 -0.04 1.64 1.44 1ui9A1 LEU 84 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 1ui9A1 LEU 84 HD23 0.04 -0.04 -0.24 -0.04 0.89 0.61 1ui9A1 PRO 85 HA -0.00 0.02 0.60 -0.51 4.44 4.55 1ui9A1 PRO 85 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.23 1ui9A1 PRO 85 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1ui9A1 PRO 85 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1ui9A1 PRO 85 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1ui9A1 PRO 85 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 1ui9A1 PRO 85 HD3 0.00 0.28 0.12 -0.04 3.65 4.01 1ui9A1 ARG 86 H -0.01 0.04 0.08 -0.55 8.46 8.02 1ui9A1 ARG 86 HA -0.01 -0.05 0.25 -0.75 4.34 3.77 1ui9A1 ARG 86 HB2 -0.00 0.20 -0.07 -0.04 1.90 1.98 1ui9A1 ARG 86 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.76 1ui9A1 ARG 86 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.52 1ui9A1 ARG 86 HG3 -0.01 -0.06 -0.16 -0.04 1.67 1.40 1ui9A1 ARG 86 HD2 -0.00 -0.12 -0.38 -0.04 3.22 2.68 1ui9A1 ARG 86 HD3 -0.00 -0.02 -0.15 -0.04 3.22 3.01 1ui9A1 VAL 87 H -0.01 0.04 0.02 -0.55 8.24 7.75 1ui9A1 VAL 87 HA -0.00 0.34 1.14 -0.75 4.13 4.86 1ui9A1 VAL 87 HB 0.01 -0.06 -0.05 -0.04 2.12 1.97 1ui9A1 VAL 87 HG13 0.01 0.00 -0.21 -0.04 0.97 0.72 1ui9A1 VAL 87 HG23 0.01 0.01 -0.43 -0.04 0.95 0.50 1ui9A1 ILE 88 H -0.01 0.70 0.36 -0.55 8.25 8.75 1ui9A1 ILE 88 HA 0.00 0.21 1.03 -0.75 4.18 4.68 1ui9A1 ILE 88 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 1ui9A1 ILE 88 HG12 -0.03 -0.04 -0.21 -0.04 1.49 1.18 1ui9A1 ILE 88 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.06 1ui9A1 ILE 88 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 1ui9A1 ILE 88 HD13 -0.06 0.01 -0.00 -0.04 0.88 0.79 1ui9A1 ARG 89 H 0.04 0.61 0.36 -0.55 8.46 8.92 1ui9A1 ARG 89 HA -0.04 0.27 1.13 -0.75 4.34 4.95 1ui9A1 ARG 89 HB2 0.01 -0.09 0.11 -0.04 1.90 1.90 1ui9A1 ARG 89 HB3 -0.02 0.09 0.09 -0.04 1.80 1.93 1ui9A1 ARG 89 HG2 -0.03 0.07 0.05 -0.04 1.67 1.71 1ui9A1 ARG 89 HG3 0.00 -0.10 -0.27 -0.04 1.67 1.26 1ui9A1 ARG 89 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.06 1ui9A1 ARG 89 HD3 0.02 0.05 -0.03 -0.04 3.22 3.21 1ui9A1 VAL 90 H -0.07 0.63 0.38 -0.55 8.24 8.63 1ui9A1 VAL 90 HA -0.13 0.30 1.14 -0.75 4.13 4.69 1ui9A1 VAL 90 HB -0.08 -0.05 0.02 -0.04 2.12 1.96 1ui9A1 VAL 90 HG13 -0.27 0.00 -0.19 -0.04 0.97 0.47 1ui9A1 VAL 90 HG23 0.09 -0.01 -0.29 -0.04 0.95 0.70 1ui9A1 LEU 91 H -0.20 0.67 0.28 -0.55 8.37 8.58 1ui9A1 LEU 91 HA -0.03 0.33 0.93 -0.75 4.35 4.82 1ui9A1 LEU 91 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 1ui9A1 LEU 91 HB3 -0.06 -0.04 0.17 -0.04 1.64 1.67 1ui9A1 LEU 91 HG -0.02 -0.03 -0.28 -0.04 1.64 1.27 1ui9A1 LEU 91 HD13 0.02 0.03 -0.09 -0.04 0.93 0.86 1ui9A1 LEU 91 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1ui9A1 ALA 92 H -0.04 0.63 0.26 -0.55 8.40 8.70 1ui9A1 ALA 92 HA -0.09 0.16 1.02 -0.75 4.34 4.67 1ui9A1 ALA 92 HB3 -0.09 0.00 0.05 -0.04 1.41 1.34 1ui9A1 LEU 93 H 0.00 0.72 0.36 -0.55 8.37 8.90 1ui9A1 LEU 93 HA 0.09 0.10 0.72 -0.75 4.35 4.50 1ui9A1 LEU 93 HB2 0.03 -0.07 0.22 -0.04 1.64 1.79 1ui9A1 LEU 93 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 1ui9A1 LEU 93 HG 0.00 0.03 -0.14 -0.04 1.64 1.49 1ui9A1 LEU 93 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 1ui9A1 LEU 93 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1ui9A1 TRP 94 H 0.26 0.76 0.31 -0.55 7.97 8.75 1ui9A1 TRP 94 HA -0.00 0.14 0.96 -0.75 4.62 4.97 1ui9A1 TRP 94 HB2 -0.01 -0.06 -0.09 -0.04 3.23 3.03 1ui9A1 TRP 94 HB3 -0.00 0.14 0.17 -0.04 3.23 3.50 1ui9A1 TRP 94 HD1 0.01 0.18 -0.04 -0.04 7.22 7.32 1ui9A1 TRP 94 HE1 0.00 -0.06 -0.01 -0.04 10.20 10.09 1ui9A1 TRP 94 HE3 -0.02 0.03 -0.11 -0.04 7.59 7.45 1ui9A1 TRP 94 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1ui9A1 TRP 94 HZ3 -0.04 -0.03 -0.04 -0.04 7.13 6.99 1ui9A1 TRP 94 HH2 -0.02 0.08 0.02 -0.04 7.19 7.23 1ui9A1 ASN 95 H 0.25 0.65 0.38 -0.55 8.53 9.27 1ui9A1 ASN 95 HA -0.07 0.27 0.81 -0.75 4.76 5.01 1ui9A1 ASN 95 HB2 0.07 0.06 0.32 -0.04 2.88 3.29 1ui9A1 ASN 95 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 1ui9A1 ASN 95 HD21 0.05 -0.06 -0.06 -0.04 7.03 6.91 1ui9A1 ASN 95 HD22 0.08 0.12 -0.12 -0.04 7.74 7.79 1ui9A1 THR 96 H -0.32 0.62 0.32 -0.55 8.28 8.35 1ui9A1 THR 96 HA -0.41 0.05 0.57 -0.75 4.39 3.85 1ui9A1 THR 96 HB -2.22 0.14 -0.30 -0.04 4.32 1.90 1ui9A1 THR 96 HG23 -1.26 0.05 -0.22 -0.04 1.22 -0.25 1ui9A1 ASP 97 H -0.28 0.14 0.11 -0.55 8.40 7.81 1ui9A1 ASP 97 HA -0.16 0.23 0.75 -0.75 4.63 4.70 1ui9A1 ASP 97 HB2 -0.09 -0.02 0.13 -0.04 2.71 2.69 1ui9A1 ASP 97 HB3 -0.10 0.04 0.03 -0.04 2.70 2.63 1ui9A1 THR 98 H -0.43 -0.00 -0.24 -0.55 8.28 7.06 1ui9A1 THR 98 HA -0.12 0.05 0.36 -0.75 4.39 3.93 1ui9A1 THR 98 HB -0.44 -0.01 -0.05 -0.04 4.32 3.78 1ui9A1 THR 98 HG23 0.04 0.07 -0.23 -0.04 1.22 1.06 1ui9A1 PRO 99 HA -0.03 0.07 0.44 -0.51 4.44 4.41 1ui9A1 PRO 99 HB2 0.00 -0.07 0.02 -0.04 2.28 2.20 1ui9A1 PRO 99 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1ui9A1 PRO 99 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 1ui9A1 PRO 99 HG3 -0.03 0.10 0.11 -0.04 2.03 2.17 1ui9A1 PRO 99 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 1ui9A1 PRO 99 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1ui9A1 GLN 100 H 0.00 0.14 0.18 -0.55 8.47 8.24 1ui9A1 GLN 100 HA 0.05 0.15 0.41 -0.75 4.36 4.21 1ui9A1 GLN 100 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1ui9A1 GLN 100 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 1ui9A1 GLN 100 HG2 0.07 0.02 -0.09 -0.04 2.40 2.36 1ui9A1 GLN 100 HG3 0.07 0.03 0.10 -0.04 2.39 2.55 1ui9A1 GLN 100 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1ui9A1 GLN 100 HE22 0.04 0.02 0.06 -0.04 7.69 7.76 1ui9A1 ASP 101 H 0.03 0.03 -0.18 -0.55 8.40 7.73 1ui9A1 ASP 101 HA 0.06 0.15 0.48 -0.75 4.63 4.57 1ui9A1 ASP 101 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 1ui9A1 ASP 101 HB3 0.03 -0.03 0.08 -0.04 2.70 2.73 1ui9A1 ARG 102 H 0.03 0.41 -0.61 -0.55 8.46 7.74 1ui9A1 ARG 102 HA 0.03 0.17 0.81 -0.75 4.34 4.60 1ui9A1 ARG 102 HB2 0.03 0.11 -0.01 -0.04 1.90 1.98 1ui9A1 ARG 102 HB3 0.04 -0.01 0.07 -0.04 1.80 1.86 1ui9A1 ARG 102 HG2 0.02 -0.14 -0.14 -0.04 1.67 1.36 1ui9A1 ARG 102 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 1ui9A1 ARG 102 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1ui9A1 ARG 102 HD3 0.02 0.14 -0.15 -0.04 3.22 3.19 1ui9A1 VAL 103 H 0.06 0.24 -0.16 -0.55 8.24 7.83 1ui9A1 VAL 103 HA 0.15 0.03 0.46 -0.75 4.13 4.02 1ui9A1 VAL 103 HB 0.04 0.06 0.11 -0.04 2.12 2.30 1ui9A1 VAL 103 HG13 -0.11 0.03 -0.16 -0.04 0.97 0.68 1ui9A1 VAL 103 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 1ui9A1 ARG 104 H -0.06 0.15 0.12 -0.55 8.46 8.12 1ui9A1 ARG 104 HA -0.09 0.13 0.84 -0.75 4.34 4.47 1ui9A1 ARG 104 HB2 -0.06 -0.04 -0.04 -0.04 1.90 1.72 1ui9A1 ARG 104 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.65 1ui9A1 ARG 104 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1ui9A1 ARG 104 HG3 -0.00 0.03 0.04 -0.04 1.67 1.69 1ui9A1 ARG 104 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.09 1ui9A1 ARG 104 HD3 -0.00 0.09 -0.43 -0.04 3.22 2.84 1ui9A1 HIS 105 H 0.00 0.19 0.17 -0.55 8.41 8.22 1ui9A1 HIS 105 HA 0.05 0.19 0.84 -0.75 4.63 4.96 1ui9A1 HIS 105 HB2 0.16 -0.02 0.08 -0.04 3.26 3.44 1ui9A1 HIS 105 HB3 0.23 0.00 0.02 -0.04 3.20 3.41 1ui9A1 HIS 105 HD2 0.07 0.03 0.02 -0.04 6.97 7.04 1ui9A1 HIS 105 HE1 0.08 0.28 0.04 -0.04 7.75 8.10 1ui9A1 VAL 106 H 0.05 0.52 0.34 -0.55 8.24 8.60 1ui9A1 VAL 106 HA 0.12 0.19 1.04 -0.75 4.13 4.72 1ui9A1 VAL 106 HB -0.04 -0.03 0.15 -0.04 2.12 2.16 1ui9A1 VAL 106 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 1ui9A1 VAL 106 HG23 -0.01 0.05 -0.29 -0.04 0.95 0.65 1ui9A1 TYR 107 H 0.22 0.28 0.14 -0.55 8.29 8.38 1ui9A1 TYR 107 HA 0.02 0.19 0.94 -0.75 4.56 4.96 1ui9A1 TYR 107 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 1ui9A1 TYR 107 HB3 0.01 0.00 -0.34 -0.04 2.98 2.61 1ui9A1 TYR 107 HD2 0.03 0.10 -0.30 -0.04 7.15 6.94 1ui9A1 TYR 107 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.61 1ui9A1 LEU 108 H -0.00 0.67 0.32 -0.55 8.37 8.81 1ui9A1 LEU 108 HA 0.04 0.24 1.00 -0.75 4.35 4.88 1ui9A1 LEU 108 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1ui9A1 LEU 108 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 1ui9A1 LEU 108 HG -0.01 -0.02 -0.31 -0.04 1.64 1.27 1ui9A1 LEU 108 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1ui9A1 LEU 108 HD23 0.02 0.05 -0.09 -0.04 0.89 0.83 1ui9A1 ARG 109 H 0.02 0.19 0.18 -0.55 8.46 8.30 1ui9A1 ARG 109 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1ui9A1 ARG 109 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1ui9A1 ARG 109 HB3 0.01 -0.01 0.24 -0.04 1.80 2.01 1ui9A1 ARG 109 HG2 0.01 0.05 0.09 -0.04 1.67 1.78 1ui9A1 ARG 109 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.53 1ui9A1 ARG 109 HD2 0.00 0.24 0.13 -0.04 3.22 3.55 1ui9A1 ARG 109 HD3 0.01 -0.04 0.05 -0.04 3.22 3.20 1ui9A1 GLU 110 H 0.02 0.13 0.22 -0.55 8.60 8.42 1ui9A1 GLU 110 HA 0.03 0.13 0.45 -0.75 4.29 4.14 1ui9A1 GLU 110 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1ui9A1 GLU 110 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 1ui9A1 GLU 110 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1ui9A1 GLU 110 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 1ui9A1 ALA 111 H 0.05 0.34 -0.27 -0.55 8.40 7.97 1ui9A1 ALA 111 HA 0.09 0.07 0.29 -0.75 4.34 4.04 1ui9A1 ALA 111 HB3 0.08 0.03 -0.13 -0.04 1.41 1.35 1ui9A1 VAL 112 H 0.07 0.36 -0.71 -0.55 8.24 7.41 1ui9A1 VAL 112 HA 0.11 0.05 0.28 -0.75 4.13 3.82 1ui9A1 VAL 112 HB 0.03 0.02 0.03 -0.04 2.12 2.16 1ui9A1 VAL 112 HG13 0.06 0.05 -0.10 -0.04 0.97 0.94 1ui9A1 VAL 112 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1ui9A1 ARG 113 H 0.04 0.36 -0.43 -0.55 8.46 7.88 1ui9A1 ARG 113 HA -0.00 0.12 0.37 -0.75 4.34 4.08 1ui9A1 ARG 113 HB2 0.02 0.05 0.01 -0.04 1.90 1.94 1ui9A1 ARG 113 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1ui9A1 ARG 113 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1ui9A1 ARG 113 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1ui9A1 ARG 113 HD2 0.01 -0.08 0.03 -0.04 3.22 3.15 1ui9A1 ARG 113 HD3 0.02 0.05 0.06 -0.04 3.22 3.31 1ui9A1 LEU 114 H 0.05 0.39 -0.50 -0.55 8.37 7.77 1ui9A1 LEU 114 HA 0.01 0.02 0.40 -0.75 4.35 4.02 1ui9A1 LEU 114 HB2 0.16 0.14 0.04 -0.04 1.64 1.94 1ui9A1 LEU 114 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.63 1ui9A1 LEU 114 HG 0.10 -0.04 0.02 -0.04 1.64 1.68 1ui9A1 LEU 114 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 1ui9A1 LEU 114 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1ui9A1 ARG 115 H -0.16 0.27 -0.27 -0.55 8.46 7.75 1ui9A1 ARG 115 HA -0.18 0.18 0.86 -0.75 4.34 4.44 1ui9A1 ARG 115 HB2 -0.31 0.06 0.06 -0.04 1.90 1.67 1ui9A1 ARG 115 HB3 -0.23 -0.04 -0.05 -0.04 1.80 1.44 1ui9A1 ARG 115 HG2 -0.53 0.02 -0.11 -0.04 1.67 1.02 1ui9A1 ARG 115 HG3 -1.45 -0.05 -0.15 -0.04 1.67 -0.02 1ui9A1 ARG 115 HD2 -0.29 0.00 -0.05 -0.04 3.22 2.84 1ui9A1 ARG 115 HD3 -0.80 -0.03 -0.12 -0.04 3.22 2.22 1ui9A1 PRO 116 HA -0.04 0.16 0.32 -0.51 4.44 4.37 1ui9A1 PRO 116 HB2 -0.03 -0.00 0.06 -0.04 2.28 2.27 1ui9A1 PRO 116 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1ui9A1 PRO 116 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1ui9A1 PRO 116 HG3 -0.04 0.02 0.06 -0.04 2.03 2.02 1ui9A1 PRO 116 HD2 -0.11 0.06 0.18 -0.04 3.68 3.78 1ui9A1 PRO 116 HD3 -0.07 0.21 0.14 -0.04 3.65 3.89