============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 5 0.900 -6.789 9.291 1.578 -99.200 -91.000 TYR 7 0.840 -6.180 5.550 -1.146 -99.200 -91.000 PHE 9 1.000 -3.897 1.135 -5.850 -99.200 -91.000 TYR 29 0.840 2.311 0.407 17.951 -99.200 -91.000 PHE 38 1.000 -9.212 1.740 -3.070 -99.200 -91.000 TYR 61 0.840 3.413 -8.059 -14.080 -99.200 -91.000 TYR 83 0.840 1.568 -9.825 0.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h9cA9 MET 1 HA -0.03 -0.15 0.21 -0.75 4.52 3.79 1h9cA9 MET 1 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 1h9cA9 MET 1 HB3 -0.06 0.04 0.10 -0.04 2.03 2.07 1h9cA9 MET 1 HG2 -0.04 -0.09 0.06 -0.04 2.63 2.52 1h9cA9 MET 1 HG3 -0.07 -0.00 0.03 -0.04 2.56 2.48 1h9cA9 MET 1 HE3 -0.05 -0.06 0.05 -0.04 2.10 2.00 1h9cA9 GLU 2 H -0.03 0.01 0.11 -0.55 8.60 8.14 1h9cA9 GLU 2 HA -0.03 0.06 0.76 -0.75 4.29 4.33 1h9cA9 GLU 2 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.15 1h9cA9 GLU 2 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1h9cA9 GLU 2 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1h9cA9 GLU 2 HG3 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1h9cA9 LYS 3 H -0.03 0.05 0.10 -0.55 8.42 7.98 1h9cA9 LYS 3 HA -0.03 0.23 0.41 -0.75 4.32 4.17 1h9cA9 LYS 3 HB2 -0.06 0.20 0.36 -0.04 1.87 2.33 1h9cA9 LYS 3 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 1h9cA9 LYS 3 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1h9cA9 LYS 3 HG3 -0.01 -0.02 -0.18 -0.04 1.46 1.21 1h9cA9 LYS 3 HD2 0.02 -0.01 -0.15 -0.04 1.69 1.51 1h9cA9 LYS 3 HD3 0.02 -0.04 -0.39 -0.04 1.68 1.23 1h9cA9 LYS 3 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 1h9cA9 LYS 3 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 1h9cA9 LYS 4 H -0.04 0.33 0.29 -0.55 8.42 8.45 1h9cA9 LYS 4 HA -0.14 0.26 0.88 -0.75 4.32 4.56 1h9cA9 LYS 4 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 1h9cA9 LYS 4 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.67 1h9cA9 LYS 4 HG2 -0.05 0.11 -0.01 -0.04 1.46 1.46 1h9cA9 LYS 4 HG3 -0.04 -0.03 -0.28 -0.04 1.46 1.07 1h9cA9 LYS 4 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 1h9cA9 LYS 4 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1h9cA9 LYS 4 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1h9cA9 LYS 4 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1h9cA9 HIS 5 H -0.08 0.25 0.17 -0.55 8.41 8.21 1h9cA9 HIS 5 HA -0.17 0.19 0.75 -0.75 4.63 4.64 1h9cA9 HIS 5 HB2 -0.34 0.12 0.23 -0.04 3.26 3.23 1h9cA9 HIS 5 HB3 -1.15 -0.03 -0.06 -0.04 3.20 1.92 1h9cA9 HIS 5 HD2 -0.10 0.27 -0.07 -0.04 6.97 7.03 1h9cA9 HIS 5 HE1 0.09 -0.04 -0.10 -0.04 7.75 7.66 1h9cA9 ILE 6 H 0.02 0.76 0.32 -0.55 8.25 8.80 1h9cA9 ILE 6 HA 0.02 0.19 0.90 -0.75 4.18 4.54 1h9cA9 ILE 6 HB 0.06 -0.02 0.15 -0.04 1.89 2.03 1h9cA9 ILE 6 HG12 0.02 0.04 -0.16 -0.04 1.49 1.36 1h9cA9 ILE 6 HG13 0.02 -0.01 -0.41 -0.04 1.21 0.77 1h9cA9 ILE 6 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.78 1h9cA9 ILE 6 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1h9cA9 TYR 7 H 0.15 0.58 0.17 -0.55 8.29 8.64 1h9cA9 TYR 7 HA 0.00 0.25 1.04 -0.75 4.56 5.10 1h9cA9 TYR 7 HB2 0.20 0.05 0.07 -0.04 3.06 3.35 1h9cA9 TYR 7 HB3 -0.08 -0.02 -0.08 -0.04 2.98 2.76 1h9cA9 TYR 7 HD2 0.07 0.04 -0.29 -0.04 7.15 6.93 1h9cA9 TYR 7 HE2 -0.13 0.07 -0.12 -0.04 6.85 6.62 1h9cA9 LEU 8 H -0.03 0.71 0.38 -0.55 8.37 8.88 1h9cA9 LEU 8 HA 0.13 0.27 0.86 -0.75 4.35 4.85 1h9cA9 LEU 8 HB2 -0.02 0.02 0.02 -0.04 1.64 1.61 1h9cA9 LEU 8 HB3 0.04 -0.12 -0.05 -0.04 1.64 1.47 1h9cA9 LEU 8 HG 0.09 0.02 -0.15 -0.04 1.64 1.57 1h9cA9 LEU 8 HD13 0.06 -0.01 -0.31 -0.04 0.93 0.63 1h9cA9 LEU 8 HD23 0.07 -0.03 -0.16 -0.04 0.89 0.73 1h9cA9 PHE 9 H 0.25 0.75 0.29 -0.55 8.34 9.08 1h9cA9 PHE 9 HA 0.09 0.47 0.77 -0.75 4.62 5.19 1h9cA9 PHE 9 HB2 0.04 0.07 -0.00 -0.04 3.15 3.22 1h9cA9 PHE 9 HB3 0.03 -0.10 -0.04 -0.04 3.06 2.91 1h9cA9 PHE 9 HD2 0.08 0.03 -0.46 -0.04 7.28 6.89 1h9cA9 PHE 9 HE2 0.02 0.01 -0.34 -0.04 7.38 7.03 1h9cA9 PHE 9 HZ -0.10 0.04 -0.24 -0.04 7.32 6.98 1h9cA9 SER 11 H 0.07 0.13 0.13 -0.55 8.46 8.25 1h9cA9 SER 11 HA 0.06 -0.04 0.33 -0.75 4.49 4.10 1h9cA9 SER 11 HB2 0.06 -0.09 0.11 -0.04 3.95 3.98 1h9cA9 SER 11 HB3 0.05 0.09 -0.00 -0.04 3.93 4.03 1h9cA9 ALA 12 H 0.05 0.03 0.18 -0.55 8.40 8.12 1h9cA9 ALA 12 HA 0.04 0.27 0.86 -0.75 4.34 4.75 1h9cA9 ALA 12 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1h9cA9 GLY 13 H 0.05 0.02 -0.03 -0.55 8.43 7.93 1h9cA9 GLY 13 HA2 -0.02 0.23 0.30 -0.51 4.01 4.00 1h9cA9 GLY 13 HA3 0.01 -0.02 0.04 -0.51 4.01 3.52 1h9cA9 MET 14 H 0.03 -0.08 -0.09 -0.55 8.47 7.77 1h9cA9 MET 14 HA -0.02 0.36 0.60 -0.75 4.52 4.71 1h9cA9 MET 14 HB2 0.00 0.10 -0.01 -0.04 2.15 2.20 1h9cA9 MET 14 HB3 0.00 0.12 -0.12 -0.04 2.03 1.99 1h9cA9 MET 14 HG2 0.03 -0.07 0.04 -0.04 2.63 2.58 1h9cA9 MET 14 HG3 0.03 -0.35 0.19 -0.04 2.56 2.39 1h9cA9 MET 14 HE3 0.04 -0.01 0.04 -0.04 2.10 2.12 1h9cA9 SER 15 H 0.04 0.07 0.12 -0.55 8.46 8.14 1h9cA9 SER 15 HA -0.02 0.16 0.23 -0.75 4.49 4.10 1h9cA9 SER 15 HB2 -0.04 0.11 0.09 -0.04 3.95 4.07 1h9cA9 SER 15 HB3 0.03 0.05 0.12 -0.04 3.93 4.08 1h9cA9 THR 16 H 0.04 -0.04 -0.33 -0.55 8.28 7.41 1h9cA9 THR 16 HA -0.02 0.07 0.29 -0.75 4.39 3.97 1h9cA9 THR 16 HB 0.01 0.08 -0.16 -0.04 4.32 4.21 1h9cA9 THR 16 HG23 0.18 -0.00 -0.09 -0.04 1.22 1.27 1h9cA9 SER 17 H -0.04 0.38 -0.41 -0.55 8.46 7.84 1h9cA9 SER 17 HA -0.07 0.02 0.17 -0.75 4.49 3.86 1h9cA9 SER 17 HB2 -0.07 0.01 0.09 -0.04 3.95 3.94 1h9cA9 SER 17 HB3 -0.07 0.14 0.13 -0.04 3.93 4.10 1h9cA9 LEU 18 H -0.05 0.26 -0.22 -0.55 8.37 7.81 1h9cA9 LEU 18 HA -0.04 0.08 0.53 -0.75 4.35 4.17 1h9cA9 LEU 18 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 1h9cA9 LEU 18 HB3 -0.07 0.12 0.14 -0.04 1.64 1.79 1h9cA9 LEU 18 HG -0.06 0.00 -0.28 -0.04 1.64 1.26 1h9cA9 LEU 18 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1h9cA9 LEU 18 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 1h9cA9 LEU 19 H -0.09 0.24 -0.09 -0.55 8.37 7.89 1h9cA9 LEU 19 HA -0.06 0.05 0.40 -0.75 4.35 3.99 1h9cA9 LEU 19 HB2 -0.18 0.03 0.09 -0.04 1.64 1.54 1h9cA9 LEU 19 HB3 -0.06 0.07 0.11 -0.04 1.64 1.72 1h9cA9 LEU 19 HG -0.06 -0.04 -0.12 -0.04 1.64 1.39 1h9cA9 LEU 19 HD13 -0.14 0.01 -0.08 -0.04 0.93 0.68 1h9cA9 LEU 19 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.66 1h9cA9 VAL 20 H -0.04 0.65 -0.14 -0.55 8.24 8.16 1h9cA9 VAL 20 HA -0.01 -0.01 0.19 -0.75 4.13 3.55 1h9cA9 VAL 20 HB -0.05 0.15 0.09 -0.04 2.12 2.27 1h9cA9 VAL 20 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 1h9cA9 VAL 20 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.67 1h9cA9 SER 21 H -0.04 0.66 -0.08 -0.55 8.46 8.46 1h9cA9 SER 21 HA -0.02 0.02 0.37 -0.75 4.49 4.10 1h9cA9 SER 21 HB2 -0.03 0.07 0.20 -0.04 3.95 4.14 1h9cA9 SER 21 HB3 -0.03 0.16 0.27 -0.04 3.93 4.29 1h9cA9 LYS 22 H -0.02 0.53 -0.17 -0.55 8.42 8.21 1h9cA9 LYS 22 HA -0.01 0.03 0.40 -0.75 4.32 3.98 1h9cA9 LYS 22 HB2 -0.01 0.10 0.23 -0.04 1.87 2.15 1h9cA9 LYS 22 HB3 0.00 -0.13 0.12 -0.04 1.79 1.74 1h9cA9 LYS 22 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.44 1h9cA9 LYS 22 HG3 -0.03 0.18 0.06 -0.04 1.46 1.63 1h9cA9 LYS 22 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 1h9cA9 LYS 22 HD3 -0.01 -0.07 0.10 -0.04 1.68 1.66 1h9cA9 LYS 22 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1h9cA9 LYS 22 HE3 -0.02 0.09 0.07 -0.04 2.99 3.09 1h9cA9 MET 23 H 0.00 0.59 -0.01 -0.55 8.47 8.51 1h9cA9 MET 23 HA 0.04 -0.04 0.37 -0.75 4.52 4.13 1h9cA9 MET 23 HB2 0.03 0.01 0.02 -0.04 2.15 2.18 1h9cA9 MET 23 HB3 0.03 -0.07 0.04 -0.04 2.03 1.99 1h9cA9 MET 23 HG2 0.01 0.27 0.04 -0.04 2.63 2.91 1h9cA9 MET 23 HG3 0.02 0.07 -0.05 -0.04 2.56 2.56 1h9cA9 MET 23 HE3 0.04 0.01 -0.18 -0.04 2.10 1.93 1h9cA9 ARG 24 H 0.01 0.69 -0.11 -0.55 8.46 8.50 1h9cA9 ARG 24 HA 0.02 0.07 0.65 -0.75 4.34 4.33 1h9cA9 ARG 24 HB2 -0.01 0.12 0.26 -0.04 1.90 2.24 1h9cA9 ARG 24 HB3 -0.00 -0.04 0.10 -0.04 1.80 1.81 1h9cA9 ARG 24 HG2 0.01 -0.03 0.13 -0.04 1.67 1.74 1h9cA9 ARG 24 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 1h9cA9 ARG 24 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.12 1h9cA9 ARG 24 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.20 1h9cA9 ALA 25 H -0.00 0.70 0.09 -0.55 8.40 8.64 1h9cA9 ALA 25 HA -0.01 0.02 0.29 -0.75 4.34 3.88 1h9cA9 ALA 25 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 1h9cA9 GLN 26 H 0.02 0.49 -0.14 -0.55 8.47 8.30 1h9cA9 GLN 26 HA -0.04 0.05 0.78 -0.75 4.36 4.40 1h9cA9 GLN 26 HB2 0.09 0.03 0.10 -0.04 2.15 2.34 1h9cA9 GLN 26 HB3 0.27 -0.02 0.04 -0.04 2.02 2.27 1h9cA9 GLN 26 HG2 0.11 0.01 0.04 -0.04 2.40 2.52 1h9cA9 GLN 26 HG3 0.04 0.08 0.01 -0.04 2.39 2.48 1h9cA9 GLN 26 HE21 0.04 -0.32 0.03 -0.04 6.97 6.67 1h9cA9 GLN 26 HE22 0.05 0.21 -0.36 -0.04 7.69 7.54 1h9cA9 ALA 27 H 0.05 0.41 -0.26 -0.55 8.40 8.06 1h9cA9 ALA 27 HA 0.09 -0.01 0.40 -0.75 4.34 4.06 1h9cA9 ALA 27 HB3 0.04 0.10 0.23 -0.04 1.41 1.74 1h9cA9 GLU 28 H 0.00 0.44 -0.17 -0.55 8.60 8.32 1h9cA9 GLU 28 HA -0.01 0.05 0.53 -0.75 4.29 4.11 1h9cA9 GLU 28 HB2 -0.03 0.17 0.21 -0.04 2.09 2.40 1h9cA9 GLU 28 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1h9cA9 GLU 28 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1h9cA9 GLU 28 HG3 -0.00 0.16 0.01 -0.04 2.34 2.46 1h9cA9 LYS 29 H -0.09 0.39 -0.13 -0.55 8.42 8.03 1h9cA9 LYS 29 HA -0.17 -0.01 0.23 -0.75 4.32 3.62 1h9cA9 LYS 29 HB2 -0.22 0.10 0.21 -0.04 1.87 1.92 1h9cA9 LYS 29 HB3 -0.52 0.06 0.16 -0.04 1.79 1.44 1h9cA9 LYS 29 HG2 -0.78 0.02 -0.21 -0.04 1.46 0.46 1h9cA9 LYS 29 HG3 -0.28 -0.03 0.04 -0.04 1.46 1.15 1h9cA9 LYS 29 HD2 -0.22 -0.01 0.01 -0.04 1.69 1.43 1h9cA9 LYS 29 HD3 -0.65 -0.02 -0.01 -0.04 1.68 0.96 1h9cA9 LYS 29 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 1h9cA9 LYS 29 HE3 -0.24 0.01 -0.02 -0.04 2.99 2.70 1h9cA9 TYR 30 H -0.07 0.59 -0.16 -0.55 8.29 8.10 1h9cA9 TYR 30 HA 0.00 0.12 0.77 -0.75 4.56 4.70 1h9cA9 TYR 30 HB2 0.00 0.07 0.02 -0.04 3.06 3.11 1h9cA9 TYR 30 HB3 0.00 -0.03 0.12 -0.04 2.98 3.04 1h9cA9 TYR 30 HD2 0.00 0.07 -0.00 -0.04 7.15 7.18 1h9cA9 TYR 30 HE2 0.00 -0.06 -0.01 -0.04 6.85 6.73 1h9cA9 GLU 31 H 0.01 0.32 -0.53 -0.55 8.60 7.85 1h9cA9 GLU 31 HA 0.02 0.12 0.37 -0.75 4.29 4.04 1h9cA9 GLU 31 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 1h9cA9 GLU 31 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 1h9cA9 GLU 31 HG2 0.04 -0.05 -0.45 -0.04 2.34 1.84 1h9cA9 GLU 31 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 1h9cA9 VAL 32 H 0.05 0.69 0.03 -0.55 8.24 8.47 1h9cA9 VAL 32 HA 0.03 0.19 0.83 -0.75 4.13 4.44 1h9cA9 VAL 32 HB 0.06 -0.10 0.16 -0.04 2.12 2.20 1h9cA9 VAL 32 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1h9cA9 VAL 32 HG23 0.09 -0.01 -0.22 -0.04 0.95 0.76 1h9cA9 PRO 33 HA 0.01 0.10 0.42 -0.51 4.44 4.47 1h9cA9 PRO 33 HB2 -0.00 -0.05 0.16 -0.04 2.28 2.34 1h9cA9 PRO 33 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1h9cA9 PRO 33 HG2 0.00 -0.00 0.16 -0.04 2.03 2.15 1h9cA9 PRO 33 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 1h9cA9 PRO 33 HD2 0.01 0.10 0.19 -0.04 3.68 3.95 1h9cA9 PRO 33 HD3 0.02 0.26 -0.01 -0.04 3.65 3.88 1h9cA9 VAL 34 H 0.02 0.51 0.38 -0.55 8.24 8.60 1h9cA9 VAL 34 HA 0.02 0.09 0.87 -0.75 4.13 4.36 1h9cA9 VAL 34 HB 0.03 0.02 -0.09 -0.04 2.12 2.05 1h9cA9 VAL 34 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 1h9cA9 VAL 34 HG23 0.03 0.03 -0.11 -0.04 0.95 0.86 1h9cA9 ILE 35 H 0.08 0.78 0.26 -0.55 8.25 8.81 1h9cA9 ILE 35 HA 0.09 0.09 0.86 -0.75 4.18 4.46 1h9cA9 ILE 35 HB 0.37 0.03 0.07 -0.04 1.89 2.31 1h9cA9 ILE 35 HG12 0.10 0.01 -0.07 -0.04 1.49 1.49 1h9cA9 ILE 35 HG13 0.08 -0.05 -0.28 -0.04 1.21 0.92 1h9cA9 ILE 35 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 1h9cA9 ILE 35 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 1h9cA9 ILE 36 H 0.06 0.24 0.08 -0.55 8.25 8.09 1h9cA9 ILE 36 HA 0.10 0.41 1.03 -0.75 4.18 4.97 1h9cA9 ILE 36 HB 0.02 -0.02 0.11 -0.04 1.89 1.97 1h9cA9 ILE 36 HG12 0.05 0.01 -0.14 -0.04 1.49 1.36 1h9cA9 ILE 36 HG13 0.05 -0.05 -0.43 -0.04 1.21 0.74 1h9cA9 ILE 36 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1h9cA9 ILE 36 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 1h9cA9 GLU 37 H 0.14 0.58 0.26 -0.55 8.60 9.03 1h9cA9 GLU 37 HA -0.17 0.08 0.78 -0.75 4.29 4.22 1h9cA9 GLU 37 HB2 -0.08 0.01 -0.06 -0.04 2.09 1.92 1h9cA9 GLU 37 HB3 -0.62 0.03 -0.03 -0.04 1.99 1.33 1h9cA9 GLU 37 HG2 -0.09 0.06 -0.11 -0.04 2.34 2.15 1h9cA9 GLU 37 HG3 0.08 -0.09 -0.57 -0.04 2.34 1.72 1h9cA9 ALA 38 H -0.40 0.22 0.16 -0.55 8.40 7.83 1h9cA9 ALA 38 HA -0.27 0.30 1.02 -0.75 4.34 4.64 1h9cA9 ALA 38 HB3 -0.14 -0.03 -0.07 -0.04 1.41 1.13 1h9cA9 PHE 39 H -0.29 0.72 0.32 -0.55 8.34 8.54 1h9cA9 PHE 39 HA -0.15 0.20 0.77 -0.75 4.62 4.68 1h9cA9 PHE 39 HB2 -0.82 0.02 -0.09 -0.04 3.15 2.21 1h9cA9 PHE 39 HB3 -0.11 0.04 -0.00 -0.04 3.06 2.94 1h9cA9 PHE 39 HD2 -0.48 0.01 -0.13 -0.04 7.28 6.65 1h9cA9 PHE 39 HE2 -0.76 0.01 -0.11 -0.04 7.38 6.48 1h9cA9 PHE 39 HZ -0.40 0.02 -0.10 -0.04 7.32 6.80 1h9cA9 PRO 40 HA 0.13 -0.08 0.45 -0.51 4.44 4.43 1h9cA9 PRO 40 HB2 0.09 -0.10 -0.03 -0.04 2.28 2.19 1h9cA9 PRO 40 HB3 0.07 0.18 -0.02 -0.04 2.02 2.21 1h9cA9 PRO 40 HG2 0.10 0.01 0.05 -0.04 2.03 2.15 1h9cA9 PRO 40 HG3 0.06 0.14 0.02 -0.04 2.03 2.21 1h9cA9 PRO 40 HD2 0.18 0.16 0.20 -0.04 3.68 4.18 1h9cA9 PRO 40 HD3 0.05 0.23 -0.09 -0.04 3.65 3.80 1h9cA9 GLU 41 H 0.13 0.18 0.15 -0.55 8.60 8.51 1h9cA9 GLU 41 HA 0.14 0.11 0.17 -0.75 4.29 3.96 1h9cA9 GLU 41 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 1h9cA9 GLU 41 HB3 0.07 -0.06 0.07 -0.04 1.99 2.02 1h9cA9 GLU 41 HG2 -0.00 0.08 -0.20 -0.04 2.34 2.18 1h9cA9 GLU 41 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 1h9cA9 THR 42 H 0.06 0.07 -0.28 -0.55 8.28 7.59 1h9cA9 THR 42 HA -0.00 0.08 0.32 -0.75 4.39 4.03 1h9cA9 THR 42 HB 0.01 0.06 0.03 -0.04 4.32 4.39 1h9cA9 THR 42 HG23 0.02 0.00 0.04 -0.04 1.22 1.25 1h9cA9 LEU 43 H 0.10 0.44 -0.36 -0.55 8.37 8.01 1h9cA9 LEU 43 HA -0.02 0.10 0.45 -0.75 4.35 4.13 1h9cA9 LEU 43 HB2 0.10 0.16 0.03 -0.04 1.64 1.88 1h9cA9 LEU 43 HB3 -0.14 -0.05 0.13 -0.04 1.64 1.54 1h9cA9 LEU 43 HG 0.04 -0.10 -0.11 -0.04 1.64 1.43 1h9cA9 LEU 43 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1h9cA9 LEU 43 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 1h9cA9 ALA 44 H -0.11 0.47 -0.49 -0.55 8.40 7.72 1h9cA9 ALA 44 HA -0.93 0.03 0.12 -0.75 4.34 2.80 1h9cA9 ALA 44 HB3 -0.38 0.00 0.05 -0.04 1.41 1.04 1h9cA9 GLY 45 H -0.12 0.12 -0.19 -0.55 8.43 7.70 1h9cA9 GLY 45 HA2 -0.06 0.04 0.29 -0.51 4.01 3.76 1h9cA9 GLY 45 HA3 -0.08 0.16 0.19 -0.51 4.01 3.77 1h9cA9 GLU 46 H -0.06 0.02 -0.28 -0.55 8.60 7.74 1h9cA9 GLU 46 HA -0.03 0.05 -0.05 -0.75 4.29 3.51 1h9cA9 GLU 46 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 1h9cA9 GLU 46 HB3 -0.08 0.01 0.19 -0.04 1.99 2.07 1h9cA9 GLU 46 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 1h9cA9 GLU 46 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 1h9cA9 LYS 47 H -0.07 0.50 0.07 -0.55 8.42 8.36 1h9cA9 LYS 47 HA -0.04 0.03 0.03 -0.75 4.32 3.59 1h9cA9 LYS 47 HB2 -0.27 0.15 0.10 -0.04 1.87 1.80 1h9cA9 LYS 47 HB3 -0.30 -0.00 -0.08 -0.04 1.79 1.36 1h9cA9 LYS 47 HG2 -1.78 -0.03 -0.06 -0.04 1.46 -0.45 1h9cA9 LYS 47 HG3 -0.51 0.02 -0.03 -0.04 1.46 0.90 1h9cA9 LYS 47 HD2 -0.22 -0.06 -0.10 -0.04 1.69 1.28 1h9cA9 LYS 47 HD3 -0.42 -0.03 0.01 -0.04 1.68 1.20 1h9cA9 LYS 47 HE2 -0.14 -0.02 -0.04 -0.04 2.99 2.75 1h9cA9 LYS 47 HE3 -0.31 -0.01 -0.04 -0.04 2.99 2.59 1h9cA9 GLY 48 H 0.03 0.37 -0.19 -0.55 8.43 8.09 1h9cA9 GLY 48 HA2 0.01 0.23 0.36 -0.51 4.01 4.09 1h9cA9 GLY 48 HA3 0.22 -0.10 0.25 -0.51 4.01 3.87 1h9cA9 GLN 49 H 0.03 0.44 -0.25 -0.55 8.47 8.15 1h9cA9 GLN 49 HA 0.02 0.01 0.26 -0.75 4.36 3.90 1h9cA9 GLN 49 HB2 0.02 0.27 0.13 -0.04 2.15 2.53 1h9cA9 GLN 49 HB3 0.02 -0.09 0.01 -0.04 2.02 1.93 1h9cA9 GLN 49 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 1h9cA9 GLN 49 HG3 -0.01 0.19 0.02 -0.04 2.39 2.55 1h9cA9 GLN 49 HE21 -0.02 -0.01 -0.12 -0.04 6.97 6.78 1h9cA9 GLN 49 HE22 -0.02 -0.10 -0.12 -0.04 7.69 7.41 1h9cA9 ASN 50 H 0.10 0.35 -0.22 -0.55 8.53 8.22 1h9cA9 ASN 50 HA 0.07 0.18 0.75 -0.75 4.76 5.01 1h9cA9 ASN 50 HB2 0.16 0.03 0.07 -0.04 2.88 3.10 1h9cA9 ASN 50 HB3 0.20 -0.06 0.11 -0.04 2.79 3.01 1h9cA9 ASN 50 HD21 0.06 0.05 -0.06 -0.04 7.03 7.04 1h9cA9 ASN 50 HD22 0.05 -0.04 -0.09 -0.04 7.74 7.61 1h9cA9 ALA 51 H 0.08 0.33 -0.23 -0.55 8.40 8.04 1h9cA9 ALA 51 HA -0.25 -0.10 0.40 -0.75 4.34 3.63 1h9cA9 ALA 51 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 1h9cA9 ASP 52 H -0.06 0.26 0.39 -0.55 8.40 8.44 1h9cA9 ASP 52 HA -0.01 0.20 0.84 -0.75 4.63 4.91 1h9cA9 ASP 52 HB2 -0.03 -0.02 0.18 -0.04 2.71 2.80 1h9cA9 ASP 52 HB3 -0.02 -0.00 0.13 -0.04 2.70 2.78 1h9cA9 VAL 53 H -0.00 0.32 0.26 -0.55 8.24 8.27 1h9cA9 VAL 53 HA 0.03 0.31 0.35 -0.75 4.13 4.07 1h9cA9 VAL 53 HB 0.02 0.10 -0.05 -0.04 2.12 2.15 1h9cA9 VAL 53 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.88 1h9cA9 VAL 53 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1h9cA9 VAL 54 H 0.07 0.70 0.20 -0.55 8.24 8.66 1h9cA9 VAL 54 HA 0.27 0.23 0.90 -0.75 4.13 4.78 1h9cA9 VAL 54 HB 0.05 0.03 0.17 -0.04 2.12 2.32 1h9cA9 VAL 54 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.78 1h9cA9 VAL 54 HG23 0.11 0.02 -0.09 -0.04 0.95 0.95 1h9cA9 LEU 55 H 0.24 0.63 0.20 -0.55 8.37 8.90 1h9cA9 LEU 55 HA 0.09 0.41 0.98 -0.75 4.35 5.08 1h9cA9 LEU 55 HB2 0.12 -0.01 -0.04 -0.04 1.64 1.67 1h9cA9 LEU 55 HB3 0.10 -0.08 -0.09 -0.04 1.64 1.52 1h9cA9 LEU 55 HG 0.08 0.04 -0.43 -0.04 1.64 1.29 1h9cA9 LEU 55 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 1h9cA9 LEU 55 HD23 0.05 0.02 -0.19 -0.04 0.89 0.73 1h9cA9 LEU 56 H 0.06 0.71 0.34 -0.55 8.37 8.93 1h9cA9 LEU 56 HA 0.12 0.20 0.95 -0.75 4.35 4.86 1h9cA9 LEU 56 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 1h9cA9 LEU 56 HB3 -0.00 0.02 -0.21 -0.04 1.64 1.40 1h9cA9 LEU 56 HG 0.02 -0.04 -0.07 -0.04 1.64 1.50 1h9cA9 LEU 56 HD13 0.00 0.01 -0.39 -0.04 0.93 0.52 1h9cA9 LEU 56 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 1h9cA9 GLY 57 H 0.06 0.61 0.22 -0.55 8.43 8.78 1h9cA9 GLY 57 HA2 -0.06 -0.06 0.35 -0.51 4.01 3.74 1h9cA9 GLY 57 HA3 -0.18 0.13 0.58 -0.51 4.01 4.03 1h9cA9 PRO 58 HA -0.08 0.12 0.23 -0.51 4.44 4.20 1h9cA9 PRO 58 HB2 -0.11 0.04 0.07 -0.04 2.28 2.24 1h9cA9 PRO 58 HB3 -0.11 0.11 0.15 -0.04 2.02 2.13 1h9cA9 PRO 58 HG2 -0.46 -0.01 0.10 -0.04 2.03 1.63 1h9cA9 PRO 58 HG3 -0.35 0.05 0.03 -0.04 2.03 1.71 1h9cA9 PRO 58 HD2 -1.07 0.02 0.22 -0.04 3.68 2.81 1h9cA9 PRO 58 HD3 -0.38 0.33 0.22 -0.04 3.65 3.78 1h9cA9 GLN 59 H -0.13 0.08 -0.25 -0.55 8.47 7.62 1h9cA9 GLN 59 HA 0.03 0.14 0.42 -0.75 4.36 4.19 1h9cA9 GLN 59 HB2 0.05 0.06 0.10 -0.04 2.15 2.31 1h9cA9 GLN 59 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 1h9cA9 GLN 59 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 1h9cA9 GLN 59 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1h9cA9 GLN 59 HE21 0.09 -0.07 0.02 -0.04 6.97 6.97 1h9cA9 GLN 59 HE22 0.19 0.02 0.01 -0.04 7.69 7.87 1h9cA9 ILE 60 H 0.00 0.52 -0.19 -0.55 8.25 8.03 1h9cA9 ILE 60 HA 0.11 0.20 0.82 -0.75 4.18 4.55 1h9cA9 ILE 60 HB -0.14 0.01 0.18 -0.04 1.89 1.89 1h9cA9 ILE 60 HG12 0.02 -0.13 0.19 -0.04 1.49 1.53 1h9cA9 ILE 60 HG13 -0.02 0.17 -0.01 -0.04 1.21 1.31 1h9cA9 ILE 60 HG23 0.07 -0.02 -0.05 -0.04 0.93 0.89 1h9cA9 ILE 60 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1h9cA9 ALA 61 H 0.04 0.38 -0.40 -0.55 8.40 7.88 1h9cA9 ALA 61 HA -0.04 0.04 0.15 -0.75 4.34 3.73 1h9cA9 ALA 61 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1h9cA9 TYR 62 H 0.27 0.14 -0.23 -0.55 8.29 7.92 1h9cA9 TYR 62 HA -0.01 0.09 0.41 -0.75 4.56 4.30 1h9cA9 TYR 62 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 1h9cA9 TYR 62 HB3 -0.01 0.01 0.10 -0.04 2.98 3.03 1h9cA9 TYR 62 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1h9cA9 TYR 62 HE2 -0.00 0.03 0.03 -0.04 6.85 6.87 1h9cA9 MET 63 H -0.62 0.38 -0.32 -0.55 8.47 7.36 1h9cA9 MET 63 HA -0.25 0.08 0.46 -0.75 4.52 4.05 1h9cA9 MET 63 HB2 -0.45 0.24 0.13 -0.04 2.15 2.03 1h9cA9 MET 63 HB3 -0.24 -0.06 0.10 -0.04 2.03 1.78 1h9cA9 MET 63 HG2 -0.33 0.03 -0.02 -0.04 2.63 2.27 1h9cA9 MET 63 HG3 -1.24 -0.04 -0.03 -0.04 2.56 1.21 1h9cA9 MET 63 HE3 -0.15 -0.01 0.01 -0.04 2.10 1.91 1h9cA9 LEU 64 H -0.10 0.55 -0.36 -0.55 8.37 7.91 1h9cA9 LEU 64 HA -0.07 -0.03 0.23 -0.75 4.35 3.73 1h9cA9 LEU 64 HB2 -0.04 -0.07 0.08 -0.04 1.64 1.57 1h9cA9 LEU 64 HB3 -0.03 0.11 0.15 -0.04 1.64 1.83 1h9cA9 LEU 64 HG -0.03 -0.00 -0.16 -0.04 1.64 1.40 1h9cA9 LEU 64 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.80 1h9cA9 LEU 64 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1h9cA9 PRO 65 HA -0.02 0.08 0.25 -0.51 4.44 4.23 1h9cA9 PRO 65 HB2 -0.02 0.02 0.06 -0.04 2.28 2.31 1h9cA9 PRO 65 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1h9cA9 PRO 65 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1h9cA9 PRO 65 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 1h9cA9 PRO 65 HD2 -0.04 0.28 -0.12 -0.04 3.68 3.76 1h9cA9 PRO 65 HD3 -0.02 0.09 0.11 -0.04 3.65 3.78 1h9cA9 GLU 66 H -0.07 0.27 -0.38 -0.55 8.60 7.88 1h9cA9 GLU 66 HA -0.04 0.06 0.18 -0.75 4.29 3.73 1h9cA9 GLU 66 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 1h9cA9 GLU 66 HB3 -0.09 0.05 0.11 -0.04 1.99 2.02 1h9cA9 GLU 66 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.22 1h9cA9 GLU 66 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1h9cA9 ILE 67 H -0.09 0.60 0.03 -0.55 8.25 8.24 1h9cA9 ILE 67 HA -0.11 -0.02 0.35 -0.75 4.18 3.65 1h9cA9 ILE 67 HB -0.09 0.11 0.04 -0.04 1.89 1.91 1h9cA9 ILE 67 HG12 -0.13 0.25 -0.06 -0.04 1.49 1.51 1h9cA9 ILE 67 HG13 -0.14 -0.08 -0.15 -0.04 1.21 0.80 1h9cA9 ILE 67 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.58 1h9cA9 ILE 67 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.57 1h9cA9 GLN 68 H -0.05 0.65 -0.08 -0.55 8.47 8.44 1h9cA9 GLN 68 HA -0.04 0.17 0.32 -0.75 4.36 4.06 1h9cA9 GLN 68 HB2 -0.03 0.06 0.02 -0.04 2.15 2.17 1h9cA9 GLN 68 HB3 -0.03 0.10 0.03 -0.04 2.02 2.08 1h9cA9 GLN 68 HG2 -0.02 -0.08 -0.03 -0.04 2.40 2.23 1h9cA9 GLN 68 HG3 -0.02 0.05 0.00 -0.04 2.39 2.38 1h9cA9 GLN 68 HE21 -0.01 0.20 0.13 -0.04 6.97 7.25 1h9cA9 GLN 68 HE22 -0.01 -0.12 0.15 -0.04 7.69 7.67 1h9cA9 ARG 69 H -0.04 0.37 -0.25 -0.55 8.46 7.99 1h9cA9 ARG 69 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 1h9cA9 ARG 69 HB2 -0.03 0.03 0.11 -0.04 1.90 1.98 1h9cA9 ARG 69 HB3 -0.04 0.25 0.19 -0.04 1.80 2.16 1h9cA9 ARG 69 HG2 -0.02 -0.09 -0.03 -0.04 1.67 1.48 1h9cA9 ARG 69 HG3 -0.02 0.02 -0.24 -0.04 1.67 1.38 1h9cA9 ARG 69 HD2 -0.02 0.03 0.05 -0.04 3.22 3.24 1h9cA9 ARG 69 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.14 1h9cA9 LEU 70 H -0.05 0.33 -0.25 -0.55 8.37 7.86 1h9cA9 LEU 70 HA -0.04 -0.02 0.56 -0.75 4.35 4.10 1h9cA9 LEU 70 HB2 -0.08 0.15 0.16 -0.04 1.64 1.84 1h9cA9 LEU 70 HB3 -0.07 -0.08 -0.12 -0.04 1.64 1.32 1h9cA9 LEU 70 HG -0.05 0.12 0.04 -0.04 1.64 1.71 1h9cA9 LEU 70 HD13 -0.09 -0.06 -0.09 -0.04 0.93 0.65 1h9cA9 LEU 70 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 1h9cA9 LEU 71 H -0.05 0.58 -0.16 -0.55 8.37 8.20 1h9cA9 LEU 71 HA -0.03 0.10 0.73 -0.75 4.35 4.40 1h9cA9 LEU 71 HB2 -0.05 0.02 0.10 -0.04 1.64 1.67 1h9cA9 LEU 71 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.56 1h9cA9 LEU 71 HG -0.08 -0.15 -0.42 -0.04 1.64 0.95 1h9cA9 LEU 71 HD13 -0.12 0.03 -0.14 -0.04 0.93 0.65 1h9cA9 LEU 71 HD23 -0.04 0.06 -0.16 -0.04 0.89 0.71 1h9cA9 PRO 72 HA -0.02 0.17 0.63 -0.51 4.44 4.71 1h9cA9 PRO 72 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 1h9cA9 PRO 72 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1h9cA9 PRO 72 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 1h9cA9 PRO 72 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 1h9cA9 PRO 72 HD2 -0.02 0.11 -0.03 -0.04 3.68 3.70 1h9cA9 PRO 72 HD3 -0.02 0.23 -0.52 -0.04 3.65 3.30 1h9cA9 ASN 73 H -0.01 0.13 -0.15 -0.55 8.53 7.95 1h9cA9 ASN 73 HA -0.00 0.08 0.33 -0.75 4.76 4.42 1h9cA9 ASN 73 HB2 -0.00 0.05 0.00 -0.04 2.88 2.89 1h9cA9 ASN 73 HB3 -0.00 0.01 0.14 -0.04 2.79 2.89 1h9cA9 ASN 73 HD21 -0.00 0.04 -0.06 -0.04 7.03 6.97 1h9cA9 ASN 73 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.62 1h9cA9 LYS 74 H -0.01 0.29 -0.75 -0.55 8.42 7.40 1h9cA9 LYS 74 HA 0.00 0.25 0.80 -0.75 4.32 4.62 1h9cA9 LYS 74 HB2 -0.00 -0.04 -0.12 -0.04 1.87 1.67 1h9cA9 LYS 74 HB3 0.02 0.02 -0.16 -0.04 1.79 1.63 1h9cA9 LYS 74 HG2 0.00 -0.23 -0.39 -0.04 1.46 0.80 1h9cA9 LYS 74 HG3 0.01 0.11 -0.16 -0.04 1.46 1.39 1h9cA9 LYS 74 HD2 0.02 0.28 -0.00 -0.04 1.69 1.94 1h9cA9 LYS 74 HD3 0.01 0.10 -0.08 -0.04 1.68 1.67 1h9cA9 LYS 74 HE2 0.01 -0.20 -0.07 -0.04 2.99 2.69 1h9cA9 LYS 74 HE3 0.02 0.06 -0.11 -0.04 2.99 2.92 1h9cA9 PRO 75 HA 0.00 0.04 0.72 -0.51 4.44 4.70 1h9cA9 PRO 75 HB2 0.01 -0.13 0.15 -0.04 2.28 2.27 1h9cA9 PRO 75 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1h9cA9 PRO 75 HG2 0.01 0.00 0.28 -0.04 2.03 2.28 1h9cA9 PRO 75 HG3 0.01 0.16 0.19 -0.04 2.03 2.34 1h9cA9 PRO 75 HD2 0.01 0.22 0.21 -0.04 3.68 4.08 1h9cA9 PRO 75 HD3 0.00 0.14 0.07 -0.04 3.65 3.82 1h9cA9 VAL 76 H 0.00 0.24 0.16 -0.55 8.24 8.09 1h9cA9 VAL 76 HA 0.02 0.28 0.84 -0.75 4.13 4.52 1h9cA9 VAL 76 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 1h9cA9 VAL 76 HG13 -0.03 -0.06 -0.25 -0.04 0.97 0.59 1h9cA9 VAL 76 HG23 -0.02 0.10 -0.21 -0.04 0.95 0.78 1h9cA9 GLU 77 H 0.03 0.69 0.22 -0.55 8.60 8.99 1h9cA9 GLU 77 HA 0.01 0.14 0.79 -0.75 4.29 4.48 1h9cA9 GLU 77 HB2 0.03 0.02 -0.05 -0.04 2.09 2.04 1h9cA9 GLU 77 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1h9cA9 GLU 77 HG2 0.01 -0.03 -0.34 -0.04 2.34 1.95 1h9cA9 GLU 77 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 1h9cA9 VAL 78 H 0.01 0.19 0.15 -0.55 8.24 8.04 1h9cA9 VAL 78 HA 0.01 0.09 0.83 -0.75 4.13 4.31 1h9cA9 VAL 78 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 1h9cA9 VAL 78 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 1h9cA9 VAL 78 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1h9cA9 ILE 79 H 0.01 0.74 0.25 -0.55 8.25 8.70 1h9cA9 ILE 79 HA 0.04 0.03 0.57 -0.75 4.18 4.07 1h9cA9 ILE 79 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 1h9cA9 ILE 79 HG12 0.09 0.02 -0.10 -0.04 1.49 1.46 1h9cA9 ILE 79 HG13 0.07 0.02 -0.08 -0.04 1.21 1.18 1h9cA9 ILE 79 HG23 0.18 0.01 -0.17 -0.04 0.93 0.91 1h9cA9 ILE 79 HD13 0.15 -0.02 -0.26 -0.04 0.88 0.71 1h9cA9 ASP 80 H 0.04 0.18 0.15 -0.55 8.40 8.22 1h9cA9 ASP 80 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1h9cA9 ASP 80 HB2 0.02 0.18 0.15 -0.04 2.71 3.03 1h9cA9 ASP 80 HB3 0.04 -0.04 0.18 -0.04 2.70 2.84 1h9cA9 SER 81 H -0.00 0.25 0.23 -0.55 8.46 8.39 1h9cA9 SER 81 HA -0.00 0.08 0.44 -0.75 4.49 4.25 1h9cA9 SER 81 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 1h9cA9 SER 81 HB3 0.02 0.05 0.08 -0.04 3.93 4.03 1h9cA9 LEU 82 H 0.04 0.07 -0.25 -0.55 8.37 7.68 1h9cA9 LEU 82 HA 0.05 0.14 0.41 -0.75 4.35 4.20 1h9cA9 LEU 82 HB2 0.03 0.06 0.07 -0.04 1.64 1.75 1h9cA9 LEU 82 HB3 0.03 -0.06 0.09 -0.04 1.64 1.66 1h9cA9 LEU 82 HG 0.03 -0.00 -0.24 -0.04 1.64 1.38 1h9cA9 LEU 82 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1h9cA9 LEU 82 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1h9cA9 LEU 83 H 0.06 0.07 -0.10 -0.55 8.37 7.85 1h9cA9 LEU 83 HA 0.04 0.07 0.44 -0.75 4.35 4.15 1h9cA9 LEU 83 HB2 0.08 0.10 0.08 -0.04 1.64 1.86 1h9cA9 LEU 83 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 1h9cA9 LEU 83 HG 0.04 -0.05 0.05 -0.04 1.64 1.63 1h9cA9 LEU 83 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1h9cA9 LEU 83 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1h9cA9 TYR 84 H 0.18 0.52 -0.28 -0.55 8.29 8.16 1h9cA9 TYR 84 HA 0.01 0.01 0.39 -0.75 4.56 4.21 1h9cA9 TYR 84 HB2 0.02 0.12 -0.03 -0.04 3.06 3.13 1h9cA9 TYR 84 HB3 0.02 0.13 0.08 -0.04 2.98 3.17 1h9cA9 TYR 84 HD2 0.02 0.05 -0.10 -0.04 7.15 7.08 1h9cA9 TYR 84 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 1h9cA9 GLY 85 H 0.15 0.47 -0.11 -0.55 8.43 8.39 1h9cA9 GLY 85 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 1h9cA9 GLY 85 HA3 0.07 0.02 0.40 -0.51 4.01 3.99 1h9cA9 LYS 86 H 0.04 0.53 -0.05 -0.55 8.42 8.39 1h9cA9 LYS 86 HA 0.01 0.06 0.40 -0.75 4.32 4.04 1h9cA9 LYS 86 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 1h9cA9 LYS 86 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 1h9cA9 LYS 86 HG2 0.02 0.00 0.01 -0.04 1.46 1.44 1h9cA9 LYS 86 HG3 0.03 0.17 0.04 -0.04 1.46 1.65 1h9cA9 LYS 86 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1h9cA9 LYS 86 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1h9cA9 LYS 86 HE2 0.02 -0.08 -0.17 -0.04 2.99 2.72 1h9cA9 LYS 86 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1h9cA9 VAL 87 H -0.01 0.13 -0.73 -0.55 8.24 7.07 1h9cA9 VAL 87 HA -0.07 0.01 0.26 -0.75 4.13 3.58 1h9cA9 VAL 87 HB -0.04 0.10 0.20 -0.04 2.12 2.34 1h9cA9 VAL 87 HG13 -0.09 -0.05 -0.01 -0.04 0.97 0.78 1h9cA9 VAL 87 HG23 -0.10 0.06 -0.14 -0.04 0.95 0.73 1h9cA9 ASP 88 H 0.00 0.50 -0.01 -0.55 8.40 8.35 1h9cA9 ASP 88 HA 0.01 0.18 0.69 -0.75 4.63 4.75 1h9cA9 ASP 88 HB2 0.01 0.10 -0.06 -0.04 2.71 2.73 1h9cA9 ASP 88 HB3 0.02 -0.07 0.18 -0.04 2.70 2.79 1h9cA9 GLY 89 H 0.01 0.40 0.06 -0.55 8.43 8.35 1h9cA9 GLY 89 HA2 0.02 0.11 0.22 -0.51 4.01 3.85 1h9cA9 GLY 89 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1h9cA9 LEU 90 H 0.03 0.11 -0.19 -0.55 8.37 7.78 1h9cA9 LEU 90 HA 0.04 0.12 0.09 -0.75 4.35 3.84 1h9cA9 LEU 90 HB2 0.08 0.05 0.05 -0.04 1.64 1.78 1h9cA9 LEU 90 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 1h9cA9 LEU 90 HG -0.05 -0.01 -0.21 -0.04 1.64 1.32 1h9cA9 LEU 90 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.80 1h9cA9 LEU 90 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1h9cA9 GLY 91 H 0.01 0.04 -0.26 -0.55 8.43 7.68 1h9cA9 GLY 91 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1h9cA9 GLY 91 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1h9cA9 VAL 92 H 0.03 0.41 -0.24 -0.55 8.24 7.89 1h9cA9 VAL 92 HA 0.04 -0.02 0.19 -0.75 4.13 3.59 1h9cA9 VAL 92 HB 0.04 0.18 0.09 -0.04 2.12 2.39 1h9cA9 VAL 92 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.86 1h9cA9 VAL 92 HG23 0.06 0.04 -0.07 -0.04 0.95 0.94 1h9cA9 LEU 93 H 0.02 0.56 -0.07 -0.55 8.37 8.34 1h9cA9 LEU 93 HA 0.03 0.01 0.28 -0.75 4.35 3.92 1h9cA9 LEU 93 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 1h9cA9 LEU 93 HB3 0.02 0.11 0.10 -0.04 1.64 1.83 1h9cA9 LEU 93 HG 0.02 0.00 -0.18 -0.04 1.64 1.44 1h9cA9 LEU 93 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 1h9cA9 LEU 93 HD23 0.06 0.01 -0.12 -0.04 0.89 0.81 1h9cA9 LYS 94 H -0.00 0.62 -0.14 -0.55 8.42 8.35 1h9cA9 LYS 94 HA -0.01 0.06 0.35 -0.75 4.32 3.96 1h9cA9 LYS 94 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1h9cA9 LYS 94 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 1h9cA9 LYS 94 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1h9cA9 LYS 94 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.38 1h9cA9 LYS 94 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.41 1h9cA9 LYS 94 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.53 1h9cA9 LYS 94 HE2 -0.20 0.01 -0.06 -0.04 2.99 2.71 1h9cA9 LYS 94 HE3 -0.13 -0.04 -0.06 -0.04 2.99 2.73 1h9cA9 ALA 95 H 0.01 0.44 -0.18 -0.55 8.40 8.12 1h9cA9 ALA 95 HA 0.01 0.05 0.38 -0.75 4.34 4.02 1h9cA9 ALA 95 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1h9cA9 ALA 96 H 0.02 0.63 -0.16 -0.55 8.40 8.35 1h9cA9 ALA 96 HA 0.03 -0.02 0.11 -0.75 4.34 3.71 1h9cA9 ALA 96 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1h9cA9 VAL 97 H 0.01 0.52 -0.17 -0.55 8.24 8.05 1h9cA9 VAL 97 HA 0.01 0.02 0.16 -0.75 4.13 3.56 1h9cA9 VAL 97 HB 0.00 0.23 0.13 -0.04 2.12 2.44 1h9cA9 VAL 97 HG13 -0.01 0.06 -0.08 -0.04 0.97 0.90 1h9cA9 VAL 97 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1h9cA9 ALA 98 H 0.00 0.38 -0.40 -0.55 8.40 7.84 1h9cA9 ALA 98 HA -0.00 0.05 0.42 -0.75 4.34 4.05 1h9cA9 ALA 98 HB3 0.00 0.08 0.06 -0.04 1.41 1.51 1h9cA9 ALA 99 H 0.01 0.60 -0.07 -0.55 8.40 8.39 1h9cA9 ALA 99 HA 0.01 -0.22 0.28 -0.75 4.34 3.65 1h9cA9 ALA 99 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1h9cA9 ILE 100 H 0.01 0.44 -0.20 -0.55 8.25 7.95 1h9cA9 ILE 100 HA 0.00 0.19 0.42 -0.75 4.18 4.04 1h9cA9 ILE 100 HB 0.00 0.10 0.12 -0.04 1.89 2.07 1h9cA9 ILE 100 HG12 -0.00 -0.01 -0.18 -0.04 1.49 1.25 1h9cA9 ILE 100 HG13 0.01 0.11 -0.08 -0.04 1.21 1.21 1h9cA9 ILE 100 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1h9cA9 ILE 100 HD13 0.00 -0.05 -0.23 -0.04 0.88 0.57 1h9cA9 LYS 101 H -0.00 0.53 -0.10 -0.55 8.42 8.29 1h9cA9 LYS 101 HA -0.00 0.04 0.51 -0.75 4.32 4.11 1h9cA9 LYS 101 HB2 -0.00 0.17 0.21 -0.04 1.87 2.21 1h9cA9 LYS 101 HB3 -0.00 -0.15 0.05 -0.04 1.79 1.64 1h9cA9 LYS 101 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 1h9cA9 LYS 101 HG3 -0.00 0.10 0.06 -0.04 1.46 1.58 1h9cA9 LYS 101 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1h9cA9 LYS 101 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1h9cA9 LYS 101 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 1h9cA9 LYS 101 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1h9cA9 LYS 102 H 0.00 0.23 -1.09 -0.55 8.42 7.01 1h9cA9 LYS 102 HA 0.00 0.19 0.36 -0.75 4.32 4.11 1h9cA9 LYS 102 HB2 -0.00 0.05 -0.33 -0.04 1.87 1.55 1h9cA9 LYS 102 HB3 -0.00 -0.08 0.28 -0.04 1.79 1.94 1h9cA9 LYS 102 HG2 -0.00 0.10 0.06 -0.04 1.46 1.57 1h9cA9 LYS 102 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1h9cA9 LYS 102 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1h9cA9 LYS 102 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.42 1h9cA9 LYS 102 HE2 0.00 0.04 -0.03 -0.04 2.99 2.95 1h9cA9 LYS 102 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1h9cA9 ALA 103 H 0.00 0.23 0.10 -0.55 8.40 8.19 1h9cA9 ALA 103 HA 0.00 -0.08 -0.09 -0.75 4.34 3.42 1h9cA9 ALA 103 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1h9cA9 ALA 104 H 0.00 0.63 -0.38 -0.55 8.40 8.11 1h9cA9 ALA 104 HA -0.00 0.03 -0.03 -0.75 4.34 3.58 1h9cA9 ALA 104 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1h9cA9 ALA 105 H -0.00 0.54 -0.14 -0.55 8.40 8.26 1h9cA9 ALA 105 HA -0.00 0.10 0.37 -0.75 4.34 4.06 1h9cA9 ALA 105 HB3 -0.00 -0.01 0.19 -0.04 1.41 1.55 1h9cA9 ASN 106 H -0.00 0.43 -0.07 -0.55 8.53 8.34 1h9cA9 ASN 106 HA -0.00 0.17 0.53 -0.75 4.76 4.71 1h9cA9 ASN 106 HB2 0.00 0.11 -0.03 -0.04 2.88 2.93 1h9cA9 ASN 106 HB3 -0.00 -0.09 0.03 -0.04 2.79 2.69 1h9cA9 ASN 106 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.93 1h9cA9 ASN 106 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65