============================================================================= 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. PHE 15 1.000 -21.559 3.805 6.585 -99.200 -91.000 HIS 25 0.900 -31.787 -0.699 -10.292 -99.200 -91.000 TYR 26 0.840 -24.465 -3.484 -12.212 -99.200 -91.000 PHE 36 1.000 -18.721 -2.336 -17.922 -99.200 -91.000 PHE 46 1.000 -24.880 -7.812 -9.046 -99.200 -91.000 PHE 48 1.000 -22.377 -6.613 -3.664 -99.200 -91.000 PHE 59 1.000 -20.762 -3.207 -7.912 -99.200 -91.000 TYR 82 0.840 -13.831 -7.585 -14.460 -99.200 -91.000 HIS 87 0.900 -16.038 -10.760 -18.024 -99.200 -91.000 PHE 99 1.000 -18.687 -1.354 -12.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9hA1 GLY 1 HA2 0.01 -0.07 0.12 -0.51 4.01 3.55 1c9hA1 GLY 1 HA3 0.01 0.01 0.18 -0.51 4.01 3.70 1c9hA1 VAL 2 H 0.01 0.16 0.11 -0.55 8.24 7.97 1c9hA1 VAL 2 HA 0.03 0.43 1.16 -0.75 4.13 4.99 1c9hA1 VAL 2 HB 0.01 -0.01 0.00 -0.04 2.12 2.08 1c9hA1 VAL 2 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 1c9hA1 VAL 2 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1c9hA1 GLU 3 H 0.03 0.50 0.35 -0.55 8.60 8.93 1c9hA1 GLU 3 HA 0.01 0.16 0.91 -0.75 4.29 4.62 1c9hA1 GLU 3 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1c9hA1 GLU 3 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1c9hA1 GLU 3 HG2 0.01 0.04 -0.11 -0.04 2.34 2.25 1c9hA1 GLU 3 HG3 0.02 0.04 -0.18 -0.04 2.34 2.17 1c9hA1 ILE 4 H 0.01 0.20 0.17 -0.55 8.25 8.09 1c9hA1 ILE 4 HA 0.01 0.33 1.06 -0.75 4.18 4.83 1c9hA1 ILE 4 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 1c9hA1 ILE 4 HG12 0.01 -0.04 -0.25 -0.04 1.49 1.17 1c9hA1 ILE 4 HG13 0.02 0.09 -0.10 -0.04 1.21 1.17 1c9hA1 ILE 4 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1c9hA1 ILE 4 HD13 -0.00 0.02 -0.22 -0.04 0.88 0.64 1c9hA1 GLU 5 H 0.01 0.51 0.22 -0.55 8.60 8.80 1c9hA1 GLU 5 HA 0.01 0.14 0.85 -0.75 4.29 4.54 1c9hA1 GLU 5 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 1c9hA1 GLU 5 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1c9hA1 GLU 5 HG2 0.01 0.05 -0.02 -0.04 2.34 2.35 1c9hA1 GLU 5 HG3 0.01 -0.04 -0.33 -0.04 2.34 1.95 1c9hA1 THR 6 H 0.01 0.16 0.06 -0.55 8.28 7.96 1c9hA1 THR 6 HA 0.01 0.03 0.57 -0.75 4.39 4.25 1c9hA1 THR 6 HB 0.01 0.00 0.07 -0.04 4.32 4.36 1c9hA1 THR 6 HG23 0.00 0.04 -0.35 -0.04 1.22 0.88 1c9hA1 ILE 7 H 0.01 0.78 0.56 -0.55 8.25 9.04 1c9hA1 ILE 7 HA 0.00 0.11 0.75 -0.75 4.18 4.29 1c9hA1 ILE 7 HB 0.01 -0.01 -0.16 -0.04 1.89 1.69 1c9hA1 ILE 7 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 1c9hA1 ILE 7 HG13 0.01 -0.02 -0.08 -0.04 1.21 1.08 1c9hA1 ILE 7 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1c9hA1 ILE 7 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 1c9hA1 SER 8 H 0.00 0.46 0.36 -0.55 8.46 8.74 1c9hA1 SER 8 HA -0.00 0.18 0.73 -0.75 4.49 4.64 1c9hA1 SER 8 HB2 0.00 -0.10 0.12 -0.04 3.95 3.93 1c9hA1 SER 8 HB3 -0.00 0.14 0.05 -0.04 3.93 4.08 1c9hA1 PRO 9 HA -0.01 -0.04 0.57 -0.51 4.44 4.45 1c9hA1 PRO 9 HB2 -0.01 0.15 0.03 -0.04 2.28 2.41 1c9hA1 PRO 9 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1c9hA1 PRO 9 HG2 -0.01 0.07 0.06 -0.04 2.03 2.12 1c9hA1 PRO 9 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1c9hA1 PRO 9 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1c9hA1 PRO 9 HD3 -0.00 0.13 0.10 -0.04 3.65 3.84 1c9hA1 GLY 10 H -0.04 -0.01 0.14 -0.55 8.43 7.97 1c9hA1 GLY 10 HA2 -0.05 0.29 0.44 -0.51 4.01 4.18 1c9hA1 GLY 10 HA3 -0.09 -0.08 0.20 -0.51 4.01 3.52 1c9hA1 ASP 11 H -0.11 0.38 0.16 -0.55 8.40 8.29 1c9hA1 ASP 11 HA -0.04 0.20 0.51 -0.75 4.63 4.54 1c9hA1 ASP 11 HB2 -0.04 0.04 0.14 -0.04 2.71 2.81 1c9hA1 ASP 11 HB3 -0.05 0.11 0.13 -0.04 2.70 2.85 1c9hA1 GLY 12 H -0.16 -0.05 -0.35 -0.55 8.43 7.34 1c9hA1 GLY 12 HA2 -0.07 0.00 0.21 -0.51 4.01 3.64 1c9hA1 GLY 12 HA3 -0.01 0.17 0.36 -0.51 4.01 4.02 1c9hA1 ARG 13 H -0.18 -0.26 -0.21 -0.55 8.46 7.26 1c9hA1 ARG 13 HA 0.28 0.21 0.66 -0.75 4.34 4.73 1c9hA1 ARG 13 HB2 0.07 -0.01 0.03 -0.04 1.90 1.95 1c9hA1 ARG 13 HB3 0.06 0.14 -0.15 -0.04 1.80 1.80 1c9hA1 ARG 13 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.36 1c9hA1 ARG 13 HG3 -0.01 -0.03 -0.14 -0.04 1.67 1.45 1c9hA1 ARG 13 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1c9hA1 ARG 13 HD3 0.01 0.06 -0.07 -0.04 3.22 3.17 1c9hA1 THR 14 H -0.21 -0.15 0.09 -0.55 8.28 7.46 1c9hA1 THR 14 HA 0.02 0.26 0.89 -0.75 4.39 4.80 1c9hA1 THR 14 HB -0.11 -0.19 0.30 -0.04 4.32 4.28 1c9hA1 THR 14 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 1c9hA1 PHE 15 H 0.28 0.26 0.07 -0.55 8.34 8.39 1c9hA1 PHE 15 HA -0.01 0.30 0.85 -0.75 4.62 5.01 1c9hA1 PHE 15 HB2 -0.01 -0.06 -0.04 -0.04 3.15 3.00 1c9hA1 PHE 15 HB3 -0.01 0.29 0.05 -0.04 3.06 3.35 1c9hA1 PHE 15 HD2 -0.00 0.17 -0.35 -0.04 7.28 7.05 1c9hA1 PHE 15 HE2 -0.00 0.15 -0.33 -0.04 7.38 7.16 1c9hA1 PHE 15 HZ -0.00 0.02 -0.21 -0.04 7.32 7.08 1c9hA1 PRO 16 HA 0.01 -0.06 0.42 -0.51 4.44 4.30 1c9hA1 PRO 16 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 1c9hA1 PRO 16 HB3 -0.03 -0.05 -0.02 -0.04 2.02 1.87 1c9hA1 PRO 16 HG2 0.05 0.10 -0.12 -0.04 2.03 2.02 1c9hA1 PRO 16 HG3 -0.00 -0.05 -0.02 -0.04 2.03 1.92 1c9hA1 PRO 16 HD2 0.18 0.28 0.25 -0.04 3.68 4.36 1c9hA1 PRO 16 HD3 0.07 0.36 0.29 -0.04 3.65 4.33 1c9hA1 LYS 17 H 0.00 0.06 0.18 -0.55 8.42 8.11 1c9hA1 LYS 17 HA 0.02 0.18 0.76 -0.75 4.32 4.52 1c9hA1 LYS 17 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1c9hA1 LYS 17 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 1c9hA1 LYS 17 HG2 0.03 0.03 -0.01 -0.04 1.46 1.46 1c9hA1 LYS 17 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1c9hA1 LYS 17 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1c9hA1 LYS 17 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1c9hA1 LYS 17 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1c9hA1 LYS 17 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1c9hA1 LYS 18 H 0.00 0.12 0.13 -0.55 8.42 8.12 1c9hA1 LYS 18 HA -0.00 0.03 0.35 -0.75 4.32 3.94 1c9hA1 LYS 18 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 1c9hA1 LYS 18 HB3 -0.00 0.05 0.03 -0.04 1.79 1.82 1c9hA1 LYS 18 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1c9hA1 LYS 18 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.51 1c9hA1 LYS 18 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1c9hA1 LYS 18 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1c9hA1 LYS 18 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1c9hA1 LYS 18 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1c9hA1 GLY 19 H -0.01 0.29 0.18 -0.55 8.43 8.33 1c9hA1 GLY 19 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 1c9hA1 GLY 19 HA3 -0.02 0.09 0.52 -0.51 4.01 4.09 1c9hA1 GLN 20 H -0.04 0.36 -0.58 -0.55 8.47 7.67 1c9hA1 GLN 20 HA -0.05 0.14 0.38 -0.75 4.36 4.08 1c9hA1 GLN 20 HB2 -0.05 0.07 0.06 -0.04 2.15 2.18 1c9hA1 GLN 20 HB3 -0.07 -0.02 -0.03 -0.04 2.02 1.87 1c9hA1 GLN 20 HG2 -0.03 0.06 -0.03 -0.04 2.40 2.35 1c9hA1 GLN 20 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.26 1c9hA1 GLN 20 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1c9hA1 GLN 20 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.58 1c9hA1 THR 21 H -0.09 0.58 0.18 -0.55 8.28 8.41 1c9hA1 THR 21 HA -0.21 0.20 0.92 -0.75 4.39 4.55 1c9hA1 THR 21 HB -0.09 -0.16 0.14 -0.04 4.32 4.16 1c9hA1 THR 21 HG23 -0.13 0.01 -0.24 -0.04 1.22 0.82 1c9hA1 CYS 22 H -0.53 0.57 0.30 -0.55 8.50 8.28 1c9hA1 CYS 22 HA -0.15 0.16 0.78 -0.75 4.58 4.61 1c9hA1 CYS 22 HB2 -1.12 -0.03 0.11 -0.04 2.97 1.89 1c9hA1 CYS 22 HB3 -0.11 0.02 -0.07 -0.04 2.97 2.77 1c9hA1 VAL 23 H -0.04 0.69 0.36 -0.55 8.24 8.70 1c9hA1 VAL 23 HA 0.01 0.24 0.88 -0.75 4.13 4.50 1c9hA1 VAL 23 HB -0.01 -0.16 0.20 -0.04 2.12 2.10 1c9hA1 VAL 23 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 1c9hA1 VAL 23 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.68 1c9hA1 VAL 24 H 0.20 0.86 0.34 -0.55 8.24 9.08 1c9hA1 VAL 24 HA 0.15 0.25 1.21 -0.75 4.13 4.98 1c9hA1 VAL 24 HB 0.55 0.01 -0.07 -0.04 2.12 2.57 1c9hA1 VAL 24 HG13 0.32 -0.06 -0.19 -0.04 0.97 1.01 1c9hA1 VAL 24 HG23 0.24 -0.02 -0.31 -0.04 0.95 0.82 1c9hA1 HIS 25 H 0.25 0.46 0.41 -0.55 8.41 8.98 1c9hA1 HIS 25 HA 0.13 0.10 0.87 -0.75 4.63 4.98 1c9hA1 HIS 25 HB2 0.07 0.05 0.13 -0.04 3.26 3.48 1c9hA1 HIS 25 HB3 0.05 0.01 -0.01 -0.04 3.20 3.20 1c9hA1 HIS 25 HD2 0.03 0.03 -0.06 -0.04 6.97 6.93 1c9hA1 HIS 25 HE1 0.00 0.04 -0.30 -0.04 7.75 7.45 1c9hA1 TYR 26 H 0.01 0.11 0.25 -0.55 8.29 8.10 1c9hA1 TYR 26 HA 0.15 0.59 0.96 -0.75 4.56 5.51 1c9hA1 TYR 26 HB2 0.34 0.03 -0.02 -0.04 3.06 3.36 1c9hA1 TYR 26 HB3 0.31 0.01 -0.31 -0.04 2.98 2.95 1c9hA1 TYR 26 HD2 0.20 0.02 -0.34 -0.04 7.15 6.99 1c9hA1 TYR 26 HE2 -0.29 0.04 -0.13 -0.04 6.85 6.42 1c9hA1 THR 27 H 0.30 0.44 0.30 -0.55 8.28 8.77 1c9hA1 THR 27 HA -0.06 0.17 1.03 -0.75 4.39 4.77 1c9hA1 THR 27 HB -0.00 -0.03 0.21 -0.04 4.32 4.45 1c9hA1 THR 27 HG23 -0.11 0.03 -0.00 -0.04 1.22 1.09 1c9hA1 GLY 28 H -0.18 0.66 0.37 -0.55 8.43 8.74 1c9hA1 GLY 28 HA2 -0.64 0.31 1.13 -0.51 4.01 4.30 1c9hA1 GLY 28 HA3 -0.90 -0.03 0.35 -0.51 4.01 2.93 1c9hA1 MET 29 H -0.57 0.69 0.42 -0.55 8.47 8.45 1c9hA1 MET 29 HA -0.36 0.13 0.94 -0.75 4.52 4.47 1c9hA1 MET 29 HB2 -0.21 -0.04 -0.23 -0.04 2.15 1.62 1c9hA1 MET 29 HB3 -0.17 -0.01 -0.03 -0.04 2.03 1.79 1c9hA1 MET 29 HG2 -0.05 0.23 -0.36 -0.04 2.63 2.41 1c9hA1 MET 29 HG3 -0.07 -0.02 -0.44 -0.04 2.56 1.99 1c9hA1 MET 29 HE3 -0.03 -0.03 -0.09 -0.04 2.10 1.91 1c9hA1 LEU 30 H 0.12 0.58 0.12 -0.55 8.37 8.64 1c9hA1 LEU 30 HA 0.13 0.08 0.63 -0.75 4.35 4.44 1c9hA1 LEU 30 HB2 0.07 -0.15 0.08 -0.04 1.64 1.60 1c9hA1 LEU 30 HB3 0.06 0.10 0.02 -0.04 1.64 1.78 1c9hA1 LEU 30 HG 0.29 0.02 0.07 -0.04 1.64 1.98 1c9hA1 LEU 30 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1c9hA1 LEU 30 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1c9hA1 GLN 31 H 0.04 0.57 0.29 -0.55 8.47 8.82 1c9hA1 GLN 31 HA 0.01 -0.03 0.35 -0.75 4.36 3.94 1c9hA1 GLN 31 HB2 0.02 0.05 0.02 -0.04 2.15 2.21 1c9hA1 GLN 31 HB3 0.02 -0.01 0.14 -0.04 2.02 2.12 1c9hA1 GLN 31 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 1c9hA1 GLN 31 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 1c9hA1 GLN 31 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1c9hA1 GLN 31 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 1c9hA1 ASN 32 H 0.00 0.09 0.19 -0.55 8.53 8.27 1c9hA1 ASN 32 HA 0.00 -0.01 0.34 -0.75 4.76 4.34 1c9hA1 ASN 32 HB2 0.01 0.22 -0.00 -0.04 2.88 3.07 1c9hA1 ASN 32 HB3 0.01 -0.02 0.20 -0.04 2.79 2.93 1c9hA1 ASN 32 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1c9hA1 ASN 32 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 1c9hA1 GLY 33 H 0.01 0.50 -0.26 -0.55 8.43 8.13 1c9hA1 GLY 33 HA2 0.01 0.15 0.75 -0.51 4.01 4.42 1c9hA1 GLY 33 HA3 0.03 -0.04 0.21 -0.51 4.01 3.69 1c9hA1 LYS 34 H 0.04 0.13 0.15 -0.55 8.42 8.18 1c9hA1 LYS 34 HA -0.00 0.15 0.74 -0.75 4.32 4.45 1c9hA1 LYS 34 HB2 0.02 0.08 0.13 -0.04 1.87 2.05 1c9hA1 LYS 34 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1c9hA1 LYS 34 HG2 0.04 -0.04 0.10 -0.04 1.46 1.51 1c9hA1 LYS 34 HG3 0.09 -0.03 -0.15 -0.04 1.46 1.33 1c9hA1 LYS 34 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1c9hA1 LYS 34 HD3 0.04 0.01 0.01 -0.04 1.68 1.71 1c9hA1 LYS 34 HE2 0.08 0.08 -0.05 -0.04 2.99 3.05 1c9hA1 LYS 34 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 1c9hA1 LYS 35 H -0.03 0.12 0.22 -0.55 8.42 8.17 1c9hA1 LYS 35 HA -0.23 0.11 0.80 -0.75 4.32 4.25 1c9hA1 LYS 35 HB2 -0.07 -0.02 0.15 -0.04 1.87 1.89 1c9hA1 LYS 35 HB3 -0.15 0.02 0.09 -0.04 1.79 1.71 1c9hA1 LYS 35 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.31 1c9hA1 LYS 35 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 1c9hA1 LYS 35 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.55 1c9hA1 LYS 35 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 1c9hA1 LYS 35 HE2 -0.04 0.01 0.05 -0.04 2.99 2.96 1c9hA1 LYS 35 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.93 1c9hA1 PHE 36 H -0.77 0.50 0.36 -0.55 8.34 7.88 1c9hA1 PHE 36 HA -0.01 0.24 0.99 -0.75 4.62 5.09 1c9hA1 PHE 36 HB2 -0.01 0.00 0.08 -0.04 3.15 3.18 1c9hA1 PHE 36 HB3 -0.02 0.07 -0.06 -0.04 3.06 3.00 1c9hA1 PHE 36 HD2 -0.02 0.04 -0.22 -0.04 7.28 7.04 1c9hA1 PHE 36 HE2 -0.03 -0.00 -0.28 -0.04 7.38 7.02 1c9hA1 PHE 36 HZ -0.50 -0.02 -0.12 -0.04 7.32 6.64 1c9hA1 ASP 37 H -0.35 0.30 0.29 -0.55 8.40 8.09 1c9hA1 ASP 37 HA 0.04 0.16 0.56 -0.75 4.63 4.63 1c9hA1 ASP 37 HB2 0.38 0.16 -0.31 -0.04 2.71 2.90 1c9hA1 ASP 37 HB3 0.31 -0.12 -0.05 -0.04 2.70 2.80 1c9hA1 SER 38 H -0.08 0.31 0.09 -0.55 8.46 8.23 1c9hA1 SER 38 HA -0.25 0.23 0.94 -0.75 4.49 4.65 1c9hA1 SER 38 HB2 -0.11 0.14 0.02 -0.04 3.95 3.96 1c9hA1 SER 38 HB3 -0.08 0.06 0.10 -0.04 3.93 3.96 1c9hA1 SER 39 H -0.62 0.63 0.35 -0.55 8.46 8.28 1c9hA1 SER 39 HA -0.10 0.17 0.56 -0.75 4.49 4.37 1c9hA1 SER 39 HB2 0.05 0.42 0.17 -0.04 3.95 4.54 1c9hA1 SER 39 HB3 -0.51 -0.00 0.18 -0.04 3.93 3.56 1c9hA1 ARG 40 H -0.12 0.15 -0.05 -0.55 8.46 7.89 1c9hA1 ARG 40 HA -0.28 0.11 0.47 -0.75 4.34 3.89 1c9hA1 ARG 40 HB2 -0.14 -0.01 0.02 -0.04 1.90 1.73 1c9hA1 ARG 40 HB3 -0.23 0.08 -0.01 -0.04 1.80 1.60 1c9hA1 ARG 40 HG2 -0.74 0.01 -0.03 -0.04 1.67 0.87 1c9hA1 ARG 40 HG3 -0.14 -0.04 -0.04 -0.04 1.67 1.41 1c9hA1 ARG 40 HD2 -0.11 0.01 -0.07 -0.04 3.22 3.01 1c9hA1 ARG 40 HD3 -0.19 0.04 -0.05 -0.04 3.22 2.98 1c9hA1 ASP 41 H -0.08 0.05 -0.25 -0.55 8.40 7.57 1c9hA1 ASP 41 HA -0.04 0.10 0.42 -0.75 4.63 4.35 1c9hA1 ASP 41 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 1c9hA1 ASP 41 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 1c9hA1 ARG 42 H -0.01 0.16 -0.46 -0.55 8.46 7.60 1c9hA1 ARG 42 HA 0.01 0.19 0.80 -0.75 4.34 4.58 1c9hA1 ARG 42 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 1c9hA1 ARG 42 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1c9hA1 ARG 42 HG2 -0.01 0.12 0.14 -0.04 1.67 1.87 1c9hA1 ARG 42 HG3 0.03 0.13 -0.03 -0.04 1.67 1.77 1c9hA1 ARG 42 HD2 0.05 0.03 -0.00 -0.04 3.22 3.25 1c9hA1 ARG 42 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1c9hA1 ASN 43 H 0.02 0.23 -0.53 -0.55 8.53 7.70 1c9hA1 ASN 43 HA 0.10 -0.03 0.34 -0.75 4.76 4.42 1c9hA1 ASN 43 HB2 0.03 0.09 -0.06 -0.04 2.88 2.91 1c9hA1 ASN 43 HB3 0.05 -0.06 0.16 -0.04 2.79 2.90 1c9hA1 ASN 43 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1c9hA1 ASN 43 HD22 0.02 -0.04 0.03 -0.04 7.74 7.70 1c9hA1 LYS 44 H 0.21 0.44 -0.08 -0.55 8.42 8.43 1c9hA1 LYS 44 HA 0.04 0.12 0.68 -0.75 4.32 4.41 1c9hA1 LYS 44 HB2 0.05 0.21 -0.23 -0.04 1.87 1.86 1c9hA1 LYS 44 HB3 0.06 -0.12 0.02 -0.04 1.79 1.71 1c9hA1 LYS 44 HG2 0.06 0.07 -0.12 -0.04 1.46 1.43 1c9hA1 LYS 44 HG3 0.03 -0.00 0.06 -0.04 1.46 1.50 1c9hA1 LYS 44 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1c9hA1 LYS 44 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.63 1c9hA1 LYS 44 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1c9hA1 LYS 44 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1c9hA1 PRO 45 HA -0.40 0.03 0.50 -0.51 4.44 4.06 1c9hA1 PRO 45 HB2 -0.07 -0.01 -0.03 -0.04 2.28 2.13 1c9hA1 PRO 45 HB3 -0.17 0.00 -0.03 -0.04 2.02 1.78 1c9hA1 PRO 45 HG2 -0.09 0.04 -0.01 -0.04 2.03 1.93 1c9hA1 PRO 45 HG3 -0.44 0.00 -0.03 -0.04 2.03 1.52 1c9hA1 PRO 45 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1c9hA1 PRO 45 HD3 -0.01 0.15 -0.03 -0.04 3.65 3.72 1c9hA1 PHE 46 H 0.22 0.81 0.46 -0.55 8.34 9.27 1c9hA1 PHE 46 HA 0.10 0.15 0.83 -0.75 4.62 4.95 1c9hA1 PHE 46 HB2 0.32 -0.01 0.07 -0.04 3.15 3.49 1c9hA1 PHE 46 HB3 0.36 -0.05 0.08 -0.04 3.06 3.40 1c9hA1 PHE 46 HD2 0.17 -0.01 -0.12 -0.04 7.28 7.28 1c9hA1 PHE 46 HE2 -0.29 -0.04 -0.12 -0.04 7.38 6.89 1c9hA1 PHE 46 HZ -0.22 -0.01 -0.09 -0.04 7.32 6.96 1c9hA1 LYS 47 H -0.48 0.21 0.19 -0.55 8.42 7.79 1c9hA1 LYS 47 HA -0.08 0.51 1.18 -0.75 4.32 5.18 1c9hA1 LYS 47 HB2 -0.16 -0.02 0.03 -0.04 1.87 1.68 1c9hA1 LYS 47 HB3 -0.13 -0.03 -0.05 -0.04 1.79 1.55 1c9hA1 LYS 47 HG2 -0.06 0.02 -0.18 -0.04 1.46 1.20 1c9hA1 LYS 47 HG3 -0.06 0.02 -0.30 -0.04 1.46 1.08 1c9hA1 LYS 47 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.51 1c9hA1 LYS 47 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.42 1c9hA1 LYS 47 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.76 1c9hA1 LYS 47 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.86 1c9hA1 PHE 48 H -0.23 0.48 0.27 -0.55 8.34 8.31 1c9hA1 PHE 48 HA -0.19 0.11 0.53 -0.75 4.62 4.32 1c9hA1 PHE 48 HB2 -0.05 -0.05 0.00 -0.04 3.15 3.01 1c9hA1 PHE 48 HB3 -0.26 0.12 -0.24 -0.04 3.06 2.63 1c9hA1 PHE 48 HD2 0.07 0.04 -0.32 -0.04 7.28 7.03 1c9hA1 PHE 48 HE2 0.22 -0.01 -0.17 -0.04 7.38 7.37 1c9hA1 PHE 48 HZ 0.15 0.04 -0.14 -0.04 7.32 7.33 1c9hA1 ARG 49 H 0.05 0.15 0.11 -0.55 8.46 8.23 1c9hA1 ARG 49 HA -0.15 0.27 0.77 -0.75 4.34 4.47 1c9hA1 ARG 49 HB2 0.01 -0.09 0.08 -0.04 1.90 1.85 1c9hA1 ARG 49 HB3 -0.03 0.15 -0.04 -0.04 1.80 1.85 1c9hA1 ARG 49 HG2 -0.04 0.11 -0.05 -0.04 1.67 1.64 1c9hA1 ARG 49 HG3 -0.04 -0.13 -0.05 -0.04 1.67 1.41 1c9hA1 ARG 49 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1c9hA1 ARG 49 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 1c9hA1 ILE 50 H -0.14 0.67 0.22 -0.55 8.25 8.45 1c9hA1 ILE 50 HA 0.06 -0.03 0.43 -0.75 4.18 3.89 1c9hA1 ILE 50 HB -0.06 0.11 0.12 -0.04 1.89 2.03 1c9hA1 ILE 50 HG12 -0.23 -0.01 -0.03 -0.04 1.49 1.18 1c9hA1 ILE 50 HG13 -0.06 0.05 -0.12 -0.04 1.21 1.04 1c9hA1 ILE 50 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1c9hA1 ILE 50 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1c9hA1 GLY 51 H 0.09 0.11 0.18 -0.55 8.43 8.27 1c9hA1 GLY 51 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 1c9hA1 GLY 51 HA3 0.02 0.12 0.45 -0.51 4.01 4.09 1c9hA1 LYS 52 H 0.07 0.26 -0.26 -0.55 8.42 7.93 1c9hA1 LYS 52 HA 0.02 0.26 0.82 -0.75 4.32 4.67 1c9hA1 LYS 52 HB2 0.05 0.01 -0.01 -0.04 1.87 1.87 1c9hA1 LYS 52 HB3 0.03 0.02 0.10 -0.04 1.79 1.89 1c9hA1 LYS 52 HG2 0.01 0.09 -0.33 -0.04 1.46 1.18 1c9hA1 LYS 52 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 1c9hA1 LYS 52 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1c9hA1 LYS 52 HD3 0.01 0.11 -0.12 -0.04 1.68 1.64 1c9hA1 LYS 52 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1c9hA1 LYS 52 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1c9hA1 GLN 53 H 0.05 -0.01 -0.18 -0.55 8.47 7.79 1c9hA1 GLN 53 HA 0.03 0.01 0.26 -0.75 4.36 3.91 1c9hA1 GLN 53 HB2 0.02 0.21 -0.10 -0.04 2.15 2.24 1c9hA1 GLN 53 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 1c9hA1 GLN 53 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 1c9hA1 GLN 53 HG3 0.02 -0.03 -0.27 -0.04 2.39 2.07 1c9hA1 GLN 53 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1c9hA1 GLN 53 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1c9hA1 GLU 54 H 0.08 -0.02 -0.18 -0.55 8.60 7.92 1c9hA1 GLU 54 HA 0.03 0.23 0.65 -0.75 4.29 4.45 1c9hA1 GLU 54 HB2 0.12 -0.07 0.01 -0.04 2.09 2.11 1c9hA1 GLU 54 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1c9hA1 GLU 54 HG2 0.04 0.15 -0.09 -0.04 2.34 2.40 1c9hA1 GLU 54 HG3 0.07 -0.08 -0.12 -0.04 2.34 2.17 1c9hA1 VAL 55 H -0.01 0.01 -0.06 -0.55 8.24 7.63 1c9hA1 VAL 55 HA -0.15 0.26 0.84 -0.75 4.13 4.32 1c9hA1 VAL 55 HB -0.54 -0.03 0.00 -0.04 2.12 1.51 1c9hA1 VAL 55 HG13 -0.30 0.01 -0.26 -0.04 0.97 0.38 1c9hA1 VAL 55 HG23 -0.31 0.01 -0.19 -0.04 0.95 0.42 1c9hA1 ILE 56 H -0.26 0.12 0.06 -0.55 8.25 7.62 1c9hA1 ILE 56 HA -0.16 0.14 0.31 -0.75 4.18 3.70 1c9hA1 ILE 56 HB -0.25 0.14 0.06 -0.04 1.89 1.79 1c9hA1 ILE 56 HG12 -0.32 -0.00 0.07 -0.04 1.49 1.20 1c9hA1 ILE 56 HG13 -0.15 -0.32 -0.03 -0.04 1.21 0.67 1c9hA1 ILE 56 HG23 -0.70 0.03 -0.05 -0.04 0.93 0.17 1c9hA1 ILE 56 HD13 -0.09 0.04 -0.02 -0.04 0.88 0.77 1c9hA1 LYS 57 H -0.08 0.22 0.13 -0.55 8.42 8.13 1c9hA1 LYS 57 HA -0.02 0.03 0.38 -0.75 4.32 3.96 1c9hA1 LYS 57 HB2 -0.03 0.02 0.19 -0.04 1.87 2.01 1c9hA1 LYS 57 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 1c9hA1 LYS 57 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1c9hA1 LYS 57 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 1c9hA1 LYS 57 HD2 -0.02 0.08 0.06 -0.04 1.69 1.78 1c9hA1 LYS 57 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 1c9hA1 LYS 57 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1c9hA1 LYS 57 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1c9hA1 GLY 58 H -0.04 0.75 0.03 -0.55 8.43 8.63 1c9hA1 GLY 58 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1c9hA1 GLY 58 HA3 0.02 0.12 0.23 -0.51 4.01 3.87 1c9hA1 PHE 59 H 0.00 0.24 -0.33 -0.55 8.34 7.70 1c9hA1 PHE 59 HA -0.25 0.08 0.38 -0.75 4.62 4.07 1c9hA1 PHE 59 HB2 -0.58 -0.03 -0.01 -0.04 3.15 2.50 1c9hA1 PHE 59 HB3 -0.43 0.07 -0.03 -0.04 3.06 2.64 1c9hA1 PHE 59 HD2 -1.29 0.00 -0.25 -0.04 7.28 5.70 1c9hA1 PHE 59 HE2 -0.55 -0.00 -0.18 -0.04 7.38 6.60 1c9hA1 PHE 59 HZ -0.26 -0.01 -0.19 -0.04 7.32 6.82 1c9hA1 GLU 60 H 0.03 0.46 -0.17 -0.55 8.60 8.37 1c9hA1 GLU 60 HA 0.24 0.04 0.35 -0.75 4.29 4.16 1c9hA1 GLU 60 HB2 0.08 0.02 -0.01 -0.04 2.09 2.14 1c9hA1 GLU 60 HB3 0.07 0.10 0.04 -0.04 1.99 2.16 1c9hA1 GLU 60 HG2 0.17 0.05 -0.11 -0.04 2.34 2.41 1c9hA1 GLU 60 HG3 0.48 0.01 -0.01 -0.04 2.34 2.78 1c9hA1 GLU 61 H 0.02 0.76 -0.05 -0.55 8.60 8.78 1c9hA1 GLU 61 HA 0.03 0.02 0.39 -0.75 4.29 3.98 1c9hA1 GLU 61 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1c9hA1 GLU 61 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1c9hA1 GLU 61 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1c9hA1 GLU 61 HG3 0.01 0.27 0.10 -0.04 2.34 2.67 1c9hA1 GLY 62 H -0.04 0.35 -0.49 -0.55 8.43 7.70 1c9hA1 GLY 62 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1c9hA1 GLY 62 HA3 -0.09 0.05 0.21 -0.51 4.01 3.67 1c9hA1 ALA 63 H -0.07 0.49 -0.13 -0.55 8.40 8.15 1c9hA1 ALA 63 HA -0.00 0.00 0.29 -0.75 4.34 3.88 1c9hA1 ALA 63 HB3 0.17 -0.01 0.01 -0.04 1.41 1.54 1c9hA1 ALA 64 H 0.08 0.55 -0.26 -0.55 8.40 8.22 1c9hA1 ALA 64 HA 0.09 0.01 0.38 -0.75 4.34 4.07 1c9hA1 ALA 64 HB3 0.06 -0.00 0.05 -0.04 1.41 1.47 1c9hA1 GLN 65 H 0.07 0.36 -0.50 -0.55 8.47 7.86 1c9hA1 GLN 65 HA 0.13 0.14 0.76 -0.75 4.36 4.64 1c9hA1 GLN 65 HB2 0.06 -0.09 0.14 -0.04 2.15 2.23 1c9hA1 GLN 65 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1c9hA1 GLN 65 HG2 0.04 0.27 0.12 -0.04 2.40 2.79 1c9hA1 GLN 65 HG3 0.06 -0.06 -0.15 -0.04 2.39 2.20 1c9hA1 GLN 65 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 1c9hA1 GLN 65 HE22 0.01 0.24 -0.16 -0.04 7.69 7.74 1c9hA1 MET 66 H 0.14 0.50 -0.38 -0.55 8.47 8.19 1c9hA1 MET 66 HA 0.07 0.05 0.82 -0.75 4.52 4.69 1c9hA1 MET 66 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 1c9hA1 MET 66 HB3 -0.02 -0.04 -0.02 -0.04 2.03 1.92 1c9hA1 MET 66 HG2 0.01 -0.09 -0.14 -0.04 2.63 2.37 1c9hA1 MET 66 HG3 0.03 0.23 -0.21 -0.04 2.56 2.57 1c9hA1 MET 66 HE3 -0.01 -0.04 -0.22 -0.04 2.10 1.79 1c9hA1 SER 67 H -0.20 0.02 0.13 -0.55 8.46 7.87 1c9hA1 SER 67 HA -0.69 0.41 0.68 -0.75 4.49 4.14 1c9hA1 SER 67 HB2 -0.49 -0.23 0.10 -0.04 3.95 3.30 1c9hA1 SER 67 HB3 -1.19 0.15 -0.17 -0.04 3.93 2.68 1c9hA1 LEU 68 H -0.23 0.42 0.33 -0.55 8.37 8.34 1c9hA1 LEU 68 HA -0.08 0.10 0.39 -0.75 4.35 4.01 1c9hA1 LEU 68 HB2 -0.08 0.08 0.18 -0.04 1.64 1.78 1c9hA1 LEU 68 HB3 -0.08 -0.15 0.21 -0.04 1.64 1.58 1c9hA1 LEU 68 HG -0.04 0.06 -0.13 -0.04 1.64 1.49 1c9hA1 LEU 68 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 1c9hA1 LEU 68 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1c9hA1 GLY 69 H -0.03 0.64 0.32 -0.55 8.43 8.82 1c9hA1 GLY 69 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1c9hA1 GLY 69 HA3 -0.03 0.03 0.61 -0.51 4.01 4.12 1c9hA1 GLN 70 H -0.06 0.48 -0.20 -0.55 8.47 8.14 1c9hA1 GLN 70 HA -0.02 0.24 0.18 -0.75 4.36 4.01 1c9hA1 GLN 70 HB2 -0.07 -0.21 0.16 -0.04 2.15 1.99 1c9hA1 GLN 70 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 1c9hA1 GLN 70 HG2 -0.01 0.03 -0.16 -0.04 2.40 2.22 1c9hA1 GLN 70 HG3 -0.01 0.06 0.18 -0.04 2.39 2.58 1c9hA1 GLN 70 HE21 0.03 0.08 -0.03 -0.04 6.97 7.01 1c9hA1 GLN 70 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1c9hA1 ARG 71 H -0.00 0.72 0.42 -0.55 8.46 9.04 1c9hA1 ARG 71 HA 0.02 0.31 1.12 -0.75 4.34 5.04 1c9hA1 ARG 71 HB2 0.02 0.06 -0.02 -0.04 1.90 1.92 1c9hA1 ARG 71 HB3 0.01 -0.09 0.18 -0.04 1.80 1.85 1c9hA1 ARG 71 HG2 0.02 -0.07 -0.24 -0.04 1.67 1.34 1c9hA1 ARG 71 HG3 0.03 0.04 -0.20 -0.04 1.67 1.51 1c9hA1 ARG 71 HD2 0.02 0.02 -0.09 -0.04 3.22 3.12 1c9hA1 ARG 71 HD3 0.01 0.00 -0.11 -0.04 3.22 3.08 1c9hA1 ALA 72 H 0.01 0.77 0.41 -0.55 8.40 9.05 1c9hA1 ALA 72 HA 0.01 0.05 0.91 -0.75 4.34 4.55 1c9hA1 ALA 72 HB3 0.00 0.01 -0.20 -0.04 1.41 1.18 1c9hA1 LYS 73 H 0.01 0.75 0.33 -0.55 8.42 8.97 1c9hA1 LYS 73 HA 0.04 0.12 0.85 -0.75 4.32 4.57 1c9hA1 LYS 73 HB2 0.01 -0.01 0.07 -0.04 1.87 1.91 1c9hA1 LYS 73 HB3 0.02 0.03 0.24 -0.04 1.79 2.03 1c9hA1 LYS 73 HG2 0.02 0.00 -0.35 -0.04 1.46 1.09 1c9hA1 LYS 73 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 1c9hA1 LYS 73 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1c9hA1 LYS 73 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1c9hA1 LYS 73 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1c9hA1 LYS 73 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 1c9hA1 LEU 74 H 0.07 0.86 0.43 -0.55 8.37 9.19 1c9hA1 LEU 74 HA 0.03 0.38 1.11 -0.75 4.35 5.12 1c9hA1 LEU 74 HB2 0.13 -0.14 0.09 -0.04 1.64 1.68 1c9hA1 LEU 74 HB3 0.02 0.04 -0.01 -0.04 1.64 1.64 1c9hA1 LEU 74 HG -0.04 0.11 0.02 -0.04 1.64 1.69 1c9hA1 LEU 74 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.52 1c9hA1 LEU 74 HD23 -0.04 -0.03 -0.37 -0.04 0.89 0.42 1c9hA1 THR 75 H 0.04 0.57 0.32 -0.55 8.28 8.67 1c9hA1 THR 75 HA 0.06 0.25 1.04 -0.75 4.39 4.99 1c9hA1 THR 75 HB 0.03 -0.06 0.19 -0.04 4.32 4.43 1c9hA1 THR 75 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 1c9hA1 CYS 76 H 0.10 0.85 0.30 -0.55 8.50 9.21 1c9hA1 CYS 76 HA 0.06 0.31 1.07 -0.75 4.58 5.26 1c9hA1 CYS 76 HB2 0.18 -0.09 0.08 -0.04 2.97 3.10 1c9hA1 CYS 76 HB3 0.08 0.02 -0.12 -0.04 2.97 2.91 1c9hA1 THR 77 H 0.03 0.62 0.24 -0.55 8.28 8.62 1c9hA1 THR 77 HA 0.03 0.09 0.51 -0.75 4.39 4.28 1c9hA1 THR 77 HB 0.02 -0.08 0.10 -0.04 4.32 4.31 1c9hA1 THR 77 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1c9hA1 PRO 78 HA 0.04 0.09 0.41 -0.51 4.44 4.47 1c9hA1 PRO 78 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1c9hA1 PRO 78 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 1c9hA1 PRO 78 HG2 0.02 0.14 -0.15 -0.04 2.03 2.00 1c9hA1 PRO 78 HG3 0.04 0.09 -0.82 -0.04 2.03 1.30 1c9hA1 PRO 78 HD2 0.02 0.10 0.11 -0.04 3.68 3.87 1c9hA1 PRO 78 HD3 0.03 0.15 0.10 -0.04 3.65 3.89 1c9hA1 ASP 79 H 0.01 0.20 -0.22 -0.55 8.40 7.84 1c9hA1 ASP 79 HA 0.00 0.03 0.34 -0.75 4.63 4.25 1c9hA1 ASP 79 HB2 0.00 0.04 0.05 -0.04 2.71 2.77 1c9hA1 ASP 79 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 1c9hA1 VAL 80 H 0.00 0.43 -0.49 -0.55 8.24 7.64 1c9hA1 VAL 80 HA -0.03 0.21 0.89 -0.75 4.13 4.45 1c9hA1 VAL 80 HB -0.01 -0.20 0.11 -0.04 2.12 1.98 1c9hA1 VAL 80 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 1c9hA1 VAL 80 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1c9hA1 ALA 81 H -0.04 0.49 -0.35 -0.55 8.40 7.96 1c9hA1 ALA 81 HA -0.22 0.03 0.76 -0.75 4.34 4.15 1c9hA1 ALA 81 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1c9hA1 TYR 82 H 0.07 0.19 0.16 -0.55 8.29 8.15 1c9hA1 TYR 82 HA 0.01 0.25 0.86 -0.75 4.56 4.93 1c9hA1 TYR 82 HB2 -0.00 0.05 0.00 -0.04 3.06 3.07 1c9hA1 TYR 82 HB3 0.02 0.05 -0.12 -0.04 2.98 2.89 1c9hA1 TYR 82 HD2 0.00 0.06 -0.09 -0.04 7.15 7.09 1c9hA1 TYR 82 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.69 1c9hA1 GLY 83 H 0.04 0.41 0.02 -0.55 8.43 8.35 1c9hA1 GLY 83 HA2 0.03 -0.01 0.09 -0.51 4.01 3.61 1c9hA1 GLY 83 HA3 0.03 0.04 0.30 -0.51 4.01 3.88 1c9hA1 ALA 84 H 0.03 0.18 0.18 -0.55 8.40 8.25 1c9hA1 ALA 84 HA 0.02 -0.01 0.54 -0.75 4.34 4.14 1c9hA1 ALA 84 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1c9hA1 THR 85 H 0.04 0.07 -0.08 -0.55 8.28 7.77 1c9hA1 THR 85 HA 0.01 0.08 0.57 -0.75 4.39 4.30 1c9hA1 THR 85 HB 0.06 0.14 0.12 -0.04 4.32 4.60 1c9hA1 THR 85 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1c9hA1 GLY 86 H 0.09 0.33 -0.22 -0.55 8.43 8.09 1c9hA1 GLY 86 HA2 0.09 -0.09 0.05 -0.51 4.01 3.55 1c9hA1 GLY 86 HA3 -0.01 0.15 0.11 -0.51 4.01 3.75 1c9hA1 HIS 87 H -0.16 0.43 0.24 -0.55 8.41 8.38 1c9hA1 HIS 87 HA -0.22 0.24 0.89 -0.75 4.63 4.79 1c9hA1 HIS 87 HB2 -1.43 -0.02 -0.01 -0.04 3.26 1.76 1c9hA1 HIS 87 HB3 -0.63 -0.18 0.18 -0.04 3.20 2.53 1c9hA1 HIS 87 HD2 -0.16 0.02 0.02 -0.04 6.97 6.81 1c9hA1 HIS 87 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.58 1c9hA1 PRO 88 HA -0.16 -0.02 0.38 -0.51 4.44 4.12 1c9hA1 PRO 88 HB2 -0.33 0.00 0.11 -0.04 2.28 2.02 1c9hA1 PRO 88 HB3 -0.16 0.03 0.06 -0.04 2.02 1.90 1c9hA1 PRO 88 HG2 -0.18 0.02 0.07 -0.04 2.03 1.91 1c9hA1 PRO 88 HG3 -0.14 0.07 0.07 -0.04 2.03 1.99 1c9hA1 PRO 88 HD2 -0.58 0.06 0.17 -0.04 3.68 3.29 1c9hA1 PRO 88 HD3 -0.18 0.32 0.13 -0.04 3.65 3.88 1c9hA1 GLY 89 H -0.10 0.12 0.12 -0.55 8.43 8.02 1c9hA1 GLY 89 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 1c9hA1 GLY 89 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 1c9hA1 VAL 90 H -0.11 0.50 -0.26 -0.55 8.24 7.82 1c9hA1 VAL 90 HA -0.05 0.20 0.99 -0.75 4.13 4.51 1c9hA1 VAL 90 HB 0.01 -0.06 0.00 -0.04 2.12 2.03 1c9hA1 VAL 90 HG13 -0.16 -0.02 -0.08 -0.04 0.97 0.68 1c9hA1 VAL 90 HG23 0.04 0.06 -0.19 -0.04 0.95 0.81 1c9hA1 ILE 91 H -0.16 0.44 0.22 -0.55 8.25 8.20 1c9hA1 ILE 91 HA -0.19 0.25 0.94 -0.75 4.18 4.44 1c9hA1 ILE 91 HB -0.34 -0.26 0.20 -0.04 1.89 1.45 1c9hA1 ILE 91 HG12 -0.53 -0.02 -0.11 -0.04 1.49 0.78 1c9hA1 ILE 91 HG13 -0.64 -0.04 -0.06 -0.04 1.21 0.43 1c9hA1 ILE 91 HG23 -0.01 0.06 -0.09 -0.04 0.93 0.85 1c9hA1 ILE 91 HD13 -1.01 0.06 -0.18 -0.04 0.88 -0.30 1c9hA1 PRO 92 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1c9hA1 PRO 92 HB2 -0.01 0.13 0.02 -0.04 2.28 2.38 1c9hA1 PRO 92 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 1c9hA1 PRO 92 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.96 1c9hA1 PRO 92 HG3 -0.01 0.03 0.01 -0.04 2.03 2.03 1c9hA1 PRO 92 HD2 -0.06 0.03 0.21 -0.04 3.68 3.83 1c9hA1 PRO 92 HD3 -0.05 0.21 0.03 -0.04 3.65 3.80 1c9hA1 PRO 93 HA 0.02 0.05 0.17 -0.51 4.44 4.18 1c9hA1 PRO 93 HB2 0.00 -0.07 0.02 -0.04 2.28 2.19 1c9hA1 PRO 93 HB3 0.01 0.27 0.15 -0.04 2.02 2.42 1c9hA1 PRO 93 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 1c9hA1 PRO 93 HG3 -0.00 0.21 -0.06 -0.04 2.03 2.13 1c9hA1 PRO 93 HD2 -0.01 0.06 0.14 -0.04 3.68 3.83 1c9hA1 PRO 93 HD3 -0.02 0.11 0.13 -0.04 3.65 3.82 1c9hA1 ASN 94 H 0.03 0.48 0.17 -0.55 8.53 8.67 1c9hA1 ASN 94 HA 0.03 -0.11 0.22 -0.75 4.76 4.14 1c9hA1 ASN 94 HB2 0.01 -0.05 -0.18 -0.04 2.88 2.63 1c9hA1 ASN 94 HB3 0.01 0.15 0.06 -0.04 2.79 2.97 1c9hA1 ASN 94 HD21 0.01 -0.03 0.03 -0.04 7.03 7.01 1c9hA1 ASN 94 HD22 0.01 0.06 0.08 -0.04 7.74 7.85 1c9hA1 ALA 95 H 0.05 0.16 -0.18 -0.55 8.40 7.88 1c9hA1 ALA 95 HA 0.03 0.17 0.81 -0.75 4.34 4.60 1c9hA1 ALA 95 HB3 0.03 0.01 -0.04 -0.04 1.41 1.36 1c9hA1 THR 96 H 0.03 0.21 0.22 -0.55 8.28 8.20 1c9hA1 THR 96 HA 0.05 0.19 0.77 -0.75 4.39 4.65 1c9hA1 THR 96 HB 0.03 -0.03 0.18 -0.04 4.32 4.46 1c9hA1 THR 96 HG23 0.03 0.00 -0.24 -0.04 1.22 0.98 1c9hA1 LEU 97 H 0.09 0.63 0.31 -0.55 8.37 8.85 1c9hA1 LEU 97 HA 0.05 0.20 1.09 -0.75 4.35 4.93 1c9hA1 LEU 97 HB2 0.22 -0.06 0.02 -0.04 1.64 1.78 1c9hA1 LEU 97 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.53 1c9hA1 LEU 97 HG 0.13 0.13 -0.19 -0.04 1.64 1.67 1c9hA1 LEU 97 HD13 0.34 -0.03 -0.08 -0.04 0.93 1.12 1c9hA1 LEU 97 HD23 0.07 0.02 -0.25 -0.04 0.89 0.69 1c9hA1 ILE 98 H -0.11 0.82 0.38 -0.55 8.25 8.80 1c9hA1 ILE 98 HA 0.02 0.36 1.15 -0.75 4.18 4.96 1c9hA1 ILE 98 HB -0.08 -0.01 0.09 -0.04 1.89 1.84 1c9hA1 ILE 98 HG12 -0.01 -0.03 -0.23 -0.04 1.49 1.18 1c9hA1 ILE 98 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.01 1c9hA1 ILE 98 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1c9hA1 ILE 98 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1c9hA1 PHE 99 H 0.16 0.72 0.37 -0.55 8.34 9.03 1c9hA1 PHE 99 HA 0.05 0.34 1.16 -0.75 4.62 5.42 1c9hA1 PHE 99 HB2 0.01 0.00 0.10 -0.04 3.15 3.22 1c9hA1 PHE 99 HB3 0.05 -0.01 -0.11 -0.04 3.06 2.95 1c9hA1 PHE 99 HD2 0.19 0.02 -0.23 -0.04 7.28 7.22 1c9hA1 PHE 99 HE2 0.10 -0.01 -0.13 -0.04 7.38 7.30 1c9hA1 PHE 99 HZ 0.21 0.02 -0.10 -0.04 7.32 7.41 1c9hA1 ASP 100 H 0.15 0.56 0.34 -0.55 8.40 8.90 1c9hA1 ASP 100 HA 0.06 0.18 0.82 -0.75 4.63 4.94 1c9hA1 ASP 100 HB2 0.03 0.02 0.10 -0.04 2.71 2.81 1c9hA1 ASP 100 HB3 0.06 -0.11 0.27 -0.04 2.70 2.88 1c9hA1 VAL 101 H 0.04 0.78 0.38 -0.55 8.24 8.89 1c9hA1 VAL 101 HA 0.15 0.31 1.20 -0.75 4.13 5.03 1c9hA1 VAL 101 HB -0.10 0.03 0.04 -0.04 2.12 2.05 1c9hA1 VAL 101 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1c9hA1 VAL 101 HG23 -0.29 -0.02 -0.25 -0.04 0.95 0.34 1c9hA1 GLU 102 H 0.15 0.50 0.36 -0.55 8.60 9.06 1c9hA1 GLU 102 HA 0.05 0.31 1.16 -0.75 4.29 5.05 1c9hA1 GLU 102 HB2 0.07 -0.02 -0.05 -0.04 2.09 2.05 1c9hA1 GLU 102 HB3 0.14 -0.12 0.18 -0.04 1.99 2.15 1c9hA1 GLU 102 HG2 0.07 -0.04 -0.44 -0.04 2.34 1.88 1c9hA1 GLU 102 HG3 0.04 0.17 -0.21 -0.04 2.34 2.29 1c9hA1 LEU 103 H 0.03 0.77 0.17 -0.55 8.37 8.79 1c9hA1 LEU 103 HA 0.07 0.06 0.65 -0.75 4.35 4.37 1c9hA1 LEU 103 HB2 0.01 0.00 0.01 -0.04 1.64 1.63 1c9hA1 LEU 103 HB3 -0.01 0.03 0.18 -0.04 1.64 1.79 1c9hA1 LEU 103 HG -0.02 -0.12 -0.23 -0.04 1.64 1.23 1c9hA1 LEU 103 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1c9hA1 LEU 103 HD23 -0.04 0.02 -0.34 -0.04 0.89 0.49 1c9hA1 LEU 104 H 0.06 0.47 0.46 -0.55 8.37 8.82 1c9hA1 LEU 104 HA 0.03 0.06 0.50 -0.75 4.35 4.19 1c9hA1 LEU 104 HB2 0.02 0.03 0.03 -0.04 1.64 1.69 1c9hA1 LEU 104 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1c9hA1 LEU 104 HG 0.09 0.14 0.04 -0.04 1.64 1.88 1c9hA1 LEU 104 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1c9hA1 LEU 104 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.86 1c9hA1 ASN 105 H 0.00 0.43 0.28 -0.55 8.53 8.69 1c9hA1 ASN 105 HA -0.02 0.12 0.63 -0.75 4.76 4.75 1c9hA1 ASN 105 HB2 -0.01 0.08 -0.34 -0.04 2.88 2.57 1c9hA1 ASN 105 HB3 -0.02 -0.05 -0.09 -0.04 2.79 2.59 1c9hA1 ASN 105 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.93 1c9hA1 ASN 105 HD22 -0.02 -0.03 -0.12 -0.04 7.74 7.53 1c9hA1 LEU 106 H -0.03 0.26 0.15 -0.55 8.37 8.20 1c9hA1 LEU 106 HA -0.06 0.24 0.93 -0.75 4.35 4.71 1c9hA1 LEU 106 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 1c9hA1 LEU 106 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.56 1c9hA1 LEU 106 HG -0.04 -0.05 -0.38 -0.04 1.64 1.13 1c9hA1 LEU 106 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.62 1c9hA1 LEU 106 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1c9hA1 GLU 107 H -0.07 0.71 0.20 -0.55 8.60 8.90 1c9hA1 GLU 107 HA -0.03 0.27 0.81 -0.75 4.29 4.58 1c9hA1 GLU 107 HB2 -0.05 0.00 0.06 -0.04 2.09 2.06 1c9hA1 GLU 107 HB3 -0.04 0.03 0.04 -0.04 1.99 1.99 1c9hA1 GLU 107 HG2 -0.03 0.05 -0.26 -0.04 2.34 2.06 1c9hA1 GLU 107 HG3 -0.05 -0.02 -0.31 -0.04 2.34 1.93