============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 -17.376 -4.728 5.083 -99.200 -91.000 PHE 25 1.000 8.629 -8.898 6.025 -99.200 -91.000 PHE 66 1.000 10.560 -2.919 10.774 -99.200 -91.000 PHE 68 1.000 1.867 -4.640 7.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iioA9 GLY -3 HA2 0.06 0.04 0.19 -0.51 4.01 3.79 1iioA9 GLY -3 HA3 0.11 -0.06 0.12 -0.51 4.01 3.67 1iioA9 SER -2 H 0.28 0.05 0.08 -0.55 8.46 8.31 1iioA9 SER -2 HA 0.04 0.12 0.29 -0.75 4.49 4.18 1iioA9 SER -2 HB2 -0.02 -0.07 0.15 -0.04 3.95 3.98 1iioA9 SER -2 HB3 0.01 0.32 -0.00 -0.04 3.93 4.22 1iioA9 HIS -1 H 0.27 0.16 0.13 -0.55 8.41 8.43 1iioA9 HIS -1 HA 0.00 0.08 0.72 -0.75 4.63 4.67 1iioA9 HIS -1 HB2 0.00 0.05 0.12 -0.04 3.26 3.40 1iioA9 HIS -1 HB3 0.00 -0.01 0.04 -0.04 3.20 3.19 1iioA9 HIS -1 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1iioA9 HIS -1 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1iioA9 MET 1 H 0.04 0.10 0.18 -0.55 8.47 8.24 1iioA9 MET 1 HA 0.02 -0.03 0.35 -0.75 4.52 4.11 1iioA9 MET 1 HB2 0.05 -0.06 -0.09 -0.04 2.15 2.01 1iioA9 MET 1 HB3 0.05 0.27 0.19 -0.04 2.03 2.50 1iioA9 MET 1 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 1iioA9 MET 1 HG3 0.02 0.01 0.14 -0.04 2.56 2.69 1iioA9 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1iioA9 LYS 2 H 0.00 0.16 0.01 -0.55 8.42 8.04 1iioA9 LYS 2 HA 0.01 0.02 0.40 -0.75 4.32 3.98 1iioA9 LYS 2 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.71 1iioA9 LYS 2 HB3 0.02 0.31 -0.13 -0.04 1.79 1.95 1iioA9 LYS 2 HG2 0.02 -0.02 -0.72 -0.04 1.46 0.70 1iioA9 LYS 2 HG3 0.00 -0.06 -0.25 -0.04 1.46 1.12 1iioA9 LYS 2 HD2 0.02 0.09 -0.19 -0.04 1.69 1.58 1iioA9 LYS 2 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 1iioA9 LYS 2 HE2 0.01 -0.09 -0.09 -0.04 2.99 2.77 1iioA9 LYS 2 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 1iioA9 MET 3 H -0.00 0.26 0.12 -0.55 8.47 8.30 1iioA9 MET 3 HA -0.01 0.08 0.64 -0.75 4.52 4.48 1iioA9 MET 3 HB2 -0.01 0.10 -0.20 -0.04 2.15 2.00 1iioA9 MET 3 HB3 -0.00 -0.01 0.02 -0.04 2.03 2.00 1iioA9 MET 3 HG2 -0.01 -0.01 0.12 -0.04 2.63 2.69 1iioA9 MET 3 HG3 -0.01 0.02 0.00 -0.04 2.56 2.53 1iioA9 MET 3 HE3 -0.00 -0.00 -0.08 -0.04 2.10 1.97 1iioA9 GLY 4 H -0.01 0.17 0.13 -0.55 8.43 8.18 1iioA9 GLY 4 HA2 -0.00 0.17 0.39 -0.51 4.01 4.05 1iioA9 GLY 4 HA3 -0.00 0.07 0.50 -0.51 4.01 4.07 1iioA9 VAL 5 H -0.00 0.28 0.15 -0.55 8.24 8.11 1iioA9 VAL 5 HA -0.01 0.11 0.53 -0.75 4.13 4.00 1iioA9 VAL 5 HB -0.00 0.08 0.14 -0.04 2.12 2.29 1iioA9 VAL 5 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1iioA9 VAL 5 HG23 -0.01 -0.04 0.09 -0.04 0.95 0.95 1iioA9 LYS 6 H -0.01 0.04 -0.55 -0.55 8.42 7.35 1iioA9 LYS 6 HA -0.01 0.07 0.32 -0.75 4.32 3.95 1iioA9 LYS 6 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1iioA9 LYS 6 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1iioA9 LYS 6 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1iioA9 LYS 6 HG3 -0.01 0.15 -0.03 -0.04 1.46 1.53 1iioA9 LYS 6 HD2 -0.01 -0.08 -0.26 -0.04 1.69 1.30 1iioA9 LYS 6 HD3 -0.01 -0.13 -0.32 -0.04 1.68 1.18 1iioA9 LYS 6 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.76 1iioA9 LYS 6 HE3 -0.01 0.11 -0.06 -0.04 2.99 2.99 1iioA9 GLU 7 H -0.01 0.18 -0.27 -0.55 8.60 7.95 1iioA9 GLU 7 HA -0.01 0.14 0.50 -0.75 4.29 4.17 1iioA9 GLU 7 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 1iioA9 GLU 7 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1iioA9 GLU 7 HG2 -0.01 0.04 0.02 -0.04 2.34 2.34 1iioA9 GLU 7 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1iioA9 ASP 8 H -0.01 -0.01 -0.23 -0.55 8.40 7.60 1iioA9 ASP 8 HA -0.01 0.09 0.46 -0.75 4.63 4.42 1iioA9 ASP 8 HB2 -0.01 -0.15 0.29 -0.04 2.71 2.81 1iioA9 ASP 8 HB3 -0.01 0.05 0.03 -0.04 2.70 2.74 1iioA9 ILE 9 H -0.01 0.78 0.09 -0.55 8.25 8.56 1iioA9 ILE 9 HA -0.01 0.12 0.50 -0.75 4.18 4.03 1iioA9 ILE 9 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1iioA9 ILE 9 HG12 -0.01 0.32 0.06 -0.04 1.49 1.82 1iioA9 ILE 9 HG13 -0.01 -0.14 0.02 -0.04 1.21 1.04 1iioA9 ILE 9 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1iioA9 ILE 9 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1iioA9 ARG 10 H -0.01 0.42 -0.17 -0.55 8.46 8.14 1iioA9 ARG 10 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 1iioA9 ARG 10 HB2 -0.02 0.36 0.24 -0.04 1.90 2.45 1iioA9 ARG 10 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 1iioA9 ARG 10 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.54 1iioA9 ARG 10 HG3 -0.02 0.07 -0.16 -0.04 1.67 1.53 1iioA9 ARG 10 HD2 -0.02 -0.06 -0.16 -0.04 3.22 2.93 1iioA9 ARG 10 HD3 -0.02 -0.07 -0.17 -0.04 3.22 2.92 1iioA9 GLY 11 H -0.01 0.23 -0.84 -0.55 8.43 7.26 1iioA9 GLY 11 HA2 -0.02 -0.02 0.45 -0.51 4.01 3.92 1iioA9 GLY 11 HA3 -0.01 0.13 0.35 -0.51 4.01 3.96 1iioA9 GLN 12 H -0.02 0.41 -0.13 -0.55 8.47 8.18 1iioA9 GLN 12 HA -0.02 0.01 0.43 -0.75 4.36 4.03 1iioA9 GLN 12 HB2 -0.02 0.19 0.21 -0.04 2.15 2.49 1iioA9 GLN 12 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 1iioA9 GLN 12 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1iioA9 GLN 12 HG3 -0.01 0.24 0.19 -0.04 2.39 2.76 1iioA9 GLN 12 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1iioA9 GLN 12 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1iioA9 ILE 13 H -0.02 0.37 -0.45 -0.55 8.25 7.60 1iioA9 ILE 13 HA -0.04 0.03 0.43 -0.75 4.18 3.85 1iioA9 ILE 13 HB -0.04 0.20 0.17 -0.04 1.89 2.19 1iioA9 ILE 13 HG12 -0.03 -0.07 -0.08 -0.04 1.49 1.26 1iioA9 ILE 13 HG13 -0.03 0.31 -0.10 -0.04 1.21 1.35 1iioA9 ILE 13 HG23 -0.07 -0.04 -0.09 -0.04 0.93 0.69 1iioA9 ILE 13 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 1iioA9 ILE 14 H -0.03 0.58 -0.08 -0.55 8.25 8.18 1iioA9 ILE 14 HA -0.04 -0.02 0.36 -0.75 4.18 3.73 1iioA9 ILE 14 HB -0.02 0.19 0.23 -0.04 1.89 2.25 1iioA9 ILE 14 HG12 -0.03 0.14 0.06 -0.04 1.49 1.62 1iioA9 ILE 14 HG13 -0.02 -0.03 0.00 -0.04 1.21 1.13 1iioA9 ILE 14 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1iioA9 ILE 14 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1iioA9 GLY 15 H -0.02 0.47 -0.10 -0.55 8.43 8.24 1iioA9 GLY 15 HA2 -0.02 0.03 0.47 -0.51 4.01 3.98 1iioA9 GLY 15 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 1iioA9 ALA 16 H -0.03 0.38 -0.30 -0.55 8.40 7.91 1iioA9 ALA 16 HA -0.03 0.00 0.43 -0.75 4.34 3.99 1iioA9 ALA 16 HB3 -0.03 -0.06 0.17 -0.04 1.41 1.45 1iioA9 LEU 17 H -0.04 0.32 -0.54 -0.55 8.37 7.56 1iioA9 LEU 17 HA -0.06 0.09 0.57 -0.75 4.35 4.20 1iioA9 LEU 17 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 1iioA9 LEU 17 HB3 -0.07 -0.18 -0.01 -0.04 1.64 1.34 1iioA9 LEU 17 HG -0.07 0.13 -0.04 -0.04 1.64 1.62 1iioA9 LEU 17 HD13 -0.10 -0.08 -0.12 -0.04 0.93 0.59 1iioA9 LEU 17 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1iioA9 ALA 18 H -0.03 0.25 -0.19 -0.55 8.40 7.88 1iioA9 ALA 18 HA -0.02 -0.13 0.41 -0.75 4.34 3.84 1iioA9 ALA 18 HB3 -0.02 0.03 0.14 -0.04 1.41 1.53 1iioA9 GLY 19 H -0.02 0.07 0.17 -0.55 8.43 8.10 1iioA9 GLY 19 HA2 -0.02 -0.07 0.39 -0.51 4.01 3.80 1iioA9 GLY 19 HA3 -0.03 0.29 0.88 -0.51 4.01 4.64 1iioA9 ALA 20 H -0.06 0.37 -0.10 -0.55 8.40 8.07 1iioA9 ALA 20 HA -0.08 0.08 0.30 -0.75 4.34 3.88 1iioA9 ALA 20 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 1iioA9 ASP 21 H -0.16 -0.03 0.09 -0.55 8.40 7.74 1iioA9 ASP 21 HA -0.04 0.14 0.43 -0.75 4.63 4.41 1iioA9 ASP 21 HB2 -0.22 -0.08 0.26 -0.04 2.71 2.63 1iioA9 ASP 21 HB3 -0.05 -0.11 0.26 -0.04 2.70 2.76 1iioA9 PHE 22 H -0.07 0.01 0.12 -0.55 8.34 7.84 1iioA9 PHE 22 HA 0.01 0.15 0.37 -0.75 4.62 4.39 1iioA9 PHE 22 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 1iioA9 PHE 22 HB3 0.02 -0.02 0.10 -0.04 3.06 3.13 1iioA9 PHE 22 HD2 0.04 0.02 -0.44 -0.04 7.28 6.86 1iioA9 PHE 22 HE2 0.08 0.08 -0.33 -0.04 7.38 7.17 1iioA9 PHE 22 HZ 0.08 0.68 0.31 -0.04 7.32 8.36 1iioA9 PRO 23 HA 0.09 0.16 0.34 -0.51 4.44 4.53 1iioA9 PRO 23 HB2 0.15 -0.30 0.36 -0.04 2.28 2.46 1iioA9 PRO 23 HB3 0.10 0.08 0.19 -0.04 2.02 2.35 1iioA9 PRO 23 HG2 0.19 0.08 0.15 -0.04 2.03 2.40 1iioA9 PRO 23 HG3 0.10 0.06 0.13 -0.04 2.03 2.28 1iioA9 PRO 23 HD2 0.31 0.09 0.16 -0.04 3.68 4.20 1iioA9 PRO 23 HD3 0.17 0.17 0.18 -0.04 3.65 4.13 1iioA9 ILE 24 H -0.22 0.84 0.22 -0.55 8.25 8.55 1iioA9 ILE 24 HA -0.20 0.02 0.23 -0.75 4.18 3.48 1iioA9 ILE 24 HB 0.36 0.19 0.45 -0.04 1.89 2.85 1iioA9 ILE 24 HG12 0.04 -0.03 -0.79 -0.04 1.49 0.66 1iioA9 ILE 24 HG13 -0.12 -0.09 -0.23 -0.04 1.21 0.74 1iioA9 ILE 24 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.77 1iioA9 ILE 24 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.66 1iioA9 ASN 25 H -0.77 0.14 0.02 -0.55 8.53 7.38 1iioA9 ASN 25 HA -1.33 0.12 0.37 -0.75 4.76 3.16 1iioA9 ASN 25 HB2 -0.45 -0.09 0.25 -0.04 2.88 2.55 1iioA9 ASN 25 HB3 -0.35 0.03 0.30 -0.04 2.79 2.73 1iioA9 ASN 25 HD21 -0.05 0.04 0.08 -0.04 7.03 7.06 1iioA9 ASN 25 HD22 0.07 0.02 0.07 -0.04 7.74 7.86 1iioA9 SER 26 H -0.05 0.95 0.51 -0.55 8.46 9.33 1iioA9 SER 26 HA -0.01 0.22 0.36 -0.75 4.49 4.30 1iioA9 SER 26 HB2 -0.55 0.05 0.12 -0.04 3.95 3.53 1iioA9 SER 26 HB3 -1.66 -0.01 -0.00 -0.04 3.93 2.21 1iioA9 PRO 27 HA -0.07 -0.02 0.28 -0.51 4.44 4.11 1iioA9 PRO 27 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.23 1iioA9 PRO 27 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 1iioA9 PRO 27 HG2 0.06 0.21 0.05 -0.04 2.03 2.30 1iioA9 PRO 27 HG3 0.05 -0.01 0.08 -0.04 2.03 2.12 1iioA9 PRO 27 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 1iioA9 PRO 27 HD3 0.13 0.18 0.14 -0.04 3.65 4.05 1iioA9 GLU 28 H -0.12 0.09 -0.36 -0.55 8.60 7.66 1iioA9 GLU 28 HA -0.04 0.08 0.33 -0.75 4.29 3.90 1iioA9 GLU 28 HB2 -0.12 -0.00 0.11 -0.04 2.09 2.04 1iioA9 GLU 28 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1iioA9 GLU 28 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 1iioA9 GLU 28 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1iioA9 GLU 29 H -0.21 0.41 -0.01 -0.55 8.60 8.25 1iioA9 GLU 29 HA -0.10 0.11 0.55 -0.75 4.29 4.10 1iioA9 GLU 29 HB2 -0.18 0.01 0.24 -0.04 2.09 2.11 1iioA9 GLU 29 HB3 -0.29 -0.02 0.29 -0.04 1.99 1.93 1iioA9 GLU 29 HG2 -0.19 -0.08 0.15 -0.04 2.34 2.17 1iioA9 GLU 29 HG3 -0.17 -0.12 -0.08 -0.04 2.34 1.93 1iioA9 LEU 30 H -0.22 0.58 -0.16 -0.55 8.37 8.03 1iioA9 LEU 30 HA -0.14 0.01 0.40 -0.75 4.35 3.86 1iioA9 LEU 30 HB2 -0.13 0.02 0.00 -0.04 1.64 1.50 1iioA9 LEU 30 HB3 -0.19 -0.16 -0.15 -0.04 1.64 1.10 1iioA9 LEU 30 HG -0.12 -0.00 -0.10 -0.04 1.64 1.38 1iioA9 LEU 30 HD13 -0.09 -0.00 -0.25 -0.04 0.93 0.55 1iioA9 LEU 30 HD23 -0.12 -0.02 -0.41 -0.04 0.89 0.31 1iioA9 MET 31 H -0.09 0.42 -0.43 -0.55 8.47 7.82 1iioA9 MET 31 HA -0.06 -0.16 0.43 -0.75 4.52 3.98 1iioA9 MET 31 HB2 -0.05 0.29 0.17 -0.04 2.15 2.53 1iioA9 MET 31 HB3 -0.04 0.37 0.20 -0.04 2.03 2.53 1iioA9 MET 31 HG2 -0.04 -0.24 0.01 -0.04 2.63 2.31 1iioA9 MET 31 HG3 -0.05 -0.07 0.07 -0.04 2.56 2.46 1iioA9 MET 31 HE3 -0.02 -0.02 -0.30 -0.04 2.10 1.72 1iioA9 ALA 32 H -0.07 0.07 -0.40 -0.55 8.40 7.45 1iioA9 ALA 32 HA -0.04 0.22 0.60 -0.75 4.34 4.37 1iioA9 ALA 32 HB3 -0.05 -0.02 0.23 -0.04 1.41 1.52 1iioA9 ALA 33 H -0.07 0.29 -0.34 -0.55 8.40 7.73 1iioA9 ALA 33 HA -0.04 -0.01 0.37 -0.75 4.34 3.90 1iioA9 ALA 33 HB3 -0.07 -0.05 -0.05 -0.04 1.41 1.20 1iioA9 LEU 34 H -0.05 0.24 -0.13 -0.55 8.37 7.88 1iioA9 LEU 34 HA -0.03 0.35 0.46 -0.75 4.35 4.36 1iioA9 LEU 34 HB2 -0.03 0.27 -0.04 -0.04 1.64 1.80 1iioA9 LEU 34 HB3 -0.03 -0.39 0.09 -0.04 1.64 1.27 1iioA9 LEU 34 HG -0.04 0.09 0.12 -0.04 1.64 1.77 1iioA9 LEU 34 HD13 -0.05 0.03 0.05 -0.04 0.93 0.92 1iioA9 LEU 34 HD23 -0.03 -0.08 0.07 -0.04 0.89 0.81 1iioA9 PRO 35 HA -0.02 0.14 0.42 -0.51 4.44 4.47 1iioA9 PRO 35 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 1iioA9 PRO 35 HB3 -0.02 0.04 0.12 -0.04 2.02 2.13 1iioA9 PRO 35 HG2 -0.02 -0.12 0.12 -0.04 2.03 1.98 1iioA9 PRO 35 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 1iioA9 PRO 35 HD2 -0.03 0.03 0.33 -0.04 3.68 3.97 1iioA9 PRO 35 HD3 -0.02 0.28 0.20 -0.04 3.65 4.07 1iioA9 ASN 36 H -0.02 -0.01 -0.24 -0.55 8.53 7.72 1iioA9 ASN 36 HA -0.01 0.10 0.46 -0.75 4.76 4.55 1iioA9 ASN 36 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 1iioA9 ASN 36 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.75 1iioA9 ASN 36 HD21 -0.02 -0.15 -1.50 -0.04 7.03 5.33 1iioA9 ASN 36 HD22 -0.01 0.05 -0.21 -0.04 7.74 7.53 1iioA9 GLY 37 H -0.02 0.40 -0.63 -0.55 8.43 7.64 1iioA9 GLY 37 HA2 -0.02 0.21 0.28 -0.51 4.01 3.97 1iioA9 GLY 37 HA3 -0.02 0.07 0.84 -0.51 4.01 4.40 1iioA9 PRO 38 HA -0.02 0.11 0.42 -0.51 4.44 4.44 1iioA9 PRO 38 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.13 1iioA9 PRO 38 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1iioA9 PRO 38 HG2 -0.01 -0.11 -0.07 -0.04 2.03 1.80 1iioA9 PRO 38 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 1iioA9 PRO 38 HD2 -0.01 -0.09 -0.71 -0.04 3.68 2.82 1iioA9 PRO 38 HD3 -0.01 0.22 0.03 -0.04 3.65 3.85 1iioA9 ASP 39 H -0.02 0.05 -0.24 -0.55 8.40 7.65 1iioA9 ASP 39 HA -0.03 0.15 0.33 -0.75 4.63 4.33 1iioA9 ASP 39 HB2 -0.02 -0.22 -0.02 -0.04 2.71 2.40 1iioA9 ASP 39 HB3 -0.03 0.23 0.24 -0.04 2.70 3.10 1iioA9 THR 40 H -0.02 0.18 0.05 -0.55 8.28 7.93 1iioA9 THR 40 HA -0.01 0.05 0.48 -0.75 4.39 4.16 1iioA9 THR 40 HB -0.02 -0.11 0.11 -0.04 4.32 4.26 1iioA9 THR 40 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 1iioA9 THR 41 H -0.01 0.13 0.20 -0.55 8.28 8.05 1iioA9 THR 41 HA -0.01 0.06 0.59 -0.75 4.39 4.26 1iioA9 THR 41 HB -0.01 0.02 0.14 -0.04 4.32 4.42 1iioA9 THR 41 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1iioA9 CYS 42 H -0.02 0.48 0.28 -0.55 8.50 8.69 1iioA9 CYS 42 HA -0.01 0.20 0.73 -0.75 4.58 4.75 1iioA9 CYS 42 HB2 -0.02 0.02 0.16 -0.04 2.97 3.09 1iioA9 CYS 42 HB3 -0.02 -0.03 0.22 -0.04 2.97 3.10 1iioA9 LYS 43 H -0.01 0.16 -0.61 -0.55 8.42 7.41 1iioA9 LYS 43 HA -0.01 0.10 0.66 -0.75 4.32 4.32 1iioA9 LYS 43 HB2 -0.01 0.15 -0.13 -0.04 1.87 1.85 1iioA9 LYS 43 HB3 -0.01 -0.19 0.08 -0.04 1.79 1.63 1iioA9 LYS 43 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 1iioA9 LYS 43 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.43 1iioA9 LYS 43 HD2 -0.01 -0.01 -0.61 -0.04 1.69 1.03 1iioA9 LYS 43 HD3 -0.00 0.01 -0.32 -0.04 1.68 1.32 1iioA9 LYS 43 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 1iioA9 LYS 43 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 1iioA9 SER 44 H -0.01 0.66 0.22 -0.55 8.46 8.79 1iioA9 SER 44 HA -0.01 0.11 0.64 -0.75 4.49 4.48 1iioA9 SER 44 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 1iioA9 SER 44 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 1iioA9 GLY 45 H -0.00 0.21 0.05 -0.55 8.43 8.14 1iioA9 GLY 45 HA2 -0.00 0.06 0.41 -0.51 4.01 3.96 1iioA9 GLY 45 HA3 -0.00 0.06 0.45 -0.51 4.01 4.01 1iioA9 ASP 46 H -0.00 0.70 -0.10 -0.55 8.40 8.45 1iioA9 ASP 46 HA -0.00 0.08 0.37 -0.75 4.63 4.33 1iioA9 ASP 46 HB2 -0.00 0.16 -0.10 -0.04 2.71 2.73 1iioA9 ASP 46 HB3 -0.00 -0.06 -0.03 -0.04 2.70 2.56 1iioA9 VAL 47 H -0.00 0.14 0.23 -0.55 8.24 8.05 1iioA9 VAL 47 HA -0.00 0.10 0.48 -0.75 4.13 3.96 1iioA9 VAL 47 HB -0.00 -0.02 0.15 -0.04 2.12 2.20 1iioA9 VAL 47 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1iioA9 VAL 47 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 1iioA9 GLU 48 H -0.00 0.24 0.20 -0.55 8.60 8.49 1iioA9 GLU 48 HA -0.01 0.06 0.92 -0.75 4.29 4.52 1iioA9 GLU 48 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1iioA9 GLU 48 HB3 -0.00 -0.05 -0.03 -0.04 1.99 1.87 1iioA9 GLU 48 HG2 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1iioA9 GLU 48 HG3 -0.00 0.19 -0.14 -0.04 2.34 2.35 1iioA9 LEU 49 H -0.01 0.21 -0.09 -0.55 8.37 7.94 1iioA9 LEU 49 HA -0.01 0.15 0.76 -0.75 4.35 4.50 1iioA9 LEU 49 HB2 -0.01 0.04 -0.11 -0.04 1.64 1.52 1iioA9 LEU 49 HB3 -0.01 0.00 -0.14 -0.04 1.64 1.45 1iioA9 LEU 49 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 1iioA9 LEU 49 HD13 -0.00 0.08 0.01 -0.04 0.93 0.98 1iioA9 LEU 49 HD23 -0.00 0.03 -0.50 -0.04 0.89 0.37 1iioA9 LYS 50 H -0.01 0.20 0.14 -0.55 8.42 8.20 1iioA9 LYS 50 HA -0.03 0.18 0.40 -0.75 4.32 4.12 1iioA9 LYS 50 HB2 -0.02 0.12 -0.01 -0.04 1.87 1.92 1iioA9 LYS 50 HB3 -0.02 0.11 0.11 -0.04 1.79 1.94 1iioA9 LYS 50 HG2 -0.01 -0.03 -0.30 -0.04 1.46 1.08 1iioA9 LYS 50 HG3 -0.01 -0.36 -0.13 -0.04 1.46 0.92 1iioA9 LYS 50 HD2 -0.01 0.20 -0.19 -0.04 1.69 1.65 1iioA9 LYS 50 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.43 1iioA9 LYS 50 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1iioA9 LYS 50 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1iioA9 ALA 51 H -0.04 0.32 0.07 -0.55 8.40 8.21 1iioA9 ALA 51 HA -0.03 0.03 0.31 -0.75 4.34 3.89 1iioA9 ALA 51 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 1iioA9 SER 52 H -0.02 -0.00 -0.65 -0.55 8.46 7.24 1iioA9 SER 52 HA -0.01 0.16 0.36 -0.75 4.49 4.24 1iioA9 SER 52 HB2 -0.01 0.09 -0.04 -0.04 3.95 3.96 1iioA9 SER 52 HB3 -0.01 -0.13 -0.00 -0.04 3.93 3.74 1iioA9 ASP 53 H -0.01 0.01 -0.07 -0.55 8.40 7.78 1iioA9 ASP 53 HA 0.00 0.14 0.46 -0.75 4.63 4.49 1iioA9 ASP 53 HB2 -0.00 -0.15 0.10 -0.04 2.71 2.62 1iioA9 ASP 53 HB3 0.00 0.09 -0.01 -0.04 2.70 2.74 1iioA9 ALA 54 H -0.00 0.26 0.09 -0.55 8.40 8.20 1iioA9 ALA 54 HA 0.01 0.17 0.46 -0.75 4.34 4.22 1iioA9 ALA 54 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 1iioA9 GLY 55 H -0.00 0.09 -0.26 -0.55 8.43 7.71 1iioA9 GLY 55 HA2 0.03 -0.04 0.23 -0.51 4.01 3.72 1iioA9 GLY 55 HA3 0.01 0.37 0.37 -0.51 4.01 4.25 1iioA9 GLN 56 H 0.02 0.20 -1.02 -0.55 8.47 7.12 1iioA9 GLN 56 HA 0.03 -0.03 0.27 -0.75 4.36 3.89 1iioA9 GLN 56 HB2 0.02 0.14 0.09 -0.04 2.15 2.36 1iioA9 GLN 56 HB3 0.02 0.05 0.00 -0.04 2.02 2.06 1iioA9 GLN 56 HG2 0.02 -0.05 -0.13 -0.04 2.40 2.21 1iioA9 GLN 56 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 1iioA9 GLN 56 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1iioA9 GLN 56 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1iioA9 VAL 57 H 0.04 0.66 -0.46 -0.55 8.24 7.93 1iioA9 VAL 57 HA 0.04 0.03 0.50 -0.75 4.13 3.94 1iioA9 VAL 57 HB 0.04 -0.06 0.15 -0.04 2.12 2.21 1iioA9 VAL 57 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1iioA9 VAL 57 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 1iioA9 LEU 58 H 0.07 0.45 -0.81 -0.55 8.37 7.54 1iioA9 LEU 58 HA 0.11 0.06 0.80 -0.75 4.35 4.57 1iioA9 LEU 58 HB2 0.17 0.04 0.21 -0.04 1.64 2.02 1iioA9 LEU 58 HB3 0.37 -0.05 0.09 -0.04 1.64 2.01 1iioA9 LEU 58 HG 0.11 0.01 -0.39 -0.04 1.64 1.33 1iioA9 LEU 58 HD13 0.08 -0.05 -0.07 -0.04 0.93 0.85 1iioA9 LEU 58 HD23 0.25 -0.00 -0.12 -0.04 0.89 0.98 1iioA9 THR 59 H 0.05 0.13 -0.05 -0.55 8.28 7.86 1iioA9 THR 59 HA 0.07 0.13 0.33 -0.75 4.39 4.16 1iioA9 THR 59 HB 0.03 -0.13 0.19 -0.04 4.32 4.37 1iioA9 THR 59 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 1iioA9 ALA 60 H 0.07 0.15 0.17 -0.55 8.40 8.25 1iioA9 ALA 60 HA 0.36 0.13 0.42 -0.75 4.34 4.50 1iioA9 ALA 60 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1iioA9 ASP 61 H 0.03 0.06 -0.20 -0.55 8.40 7.74 1iioA9 ASP 61 HA -0.02 0.07 0.33 -0.75 4.63 4.26 1iioA9 ASP 61 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 1iioA9 ASP 61 HB3 -0.02 0.00 -0.06 -0.04 2.70 2.59 1iioA9 ASP 62 H 0.03 0.28 -0.83 -0.55 8.40 7.33 1iioA9 ASP 62 HA -0.32 0.06 0.29 -0.75 4.63 3.90 1iioA9 ASP 62 HB2 0.02 0.32 -0.13 -0.04 2.71 2.87 1iioA9 ASP 62 HB3 -0.79 -0.07 0.05 -0.04 2.70 1.85 1iioA9 PHE 63 H 0.28 0.58 -0.55 -0.55 8.34 8.10 1iioA9 PHE 63 HA 0.16 -0.12 0.38 -0.75 4.62 4.29 1iioA9 PHE 63 HB2 0.04 0.12 0.15 -0.04 3.15 3.42 1iioA9 PHE 63 HB3 0.13 -0.06 0.03 -0.04 3.06 3.13 1iioA9 PHE 63 HD2 0.08 0.09 0.08 -0.04 7.28 7.49 1iioA9 PHE 63 HE2 0.04 -0.03 0.02 -0.04 7.38 7.37 1iioA9 PHE 63 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 1iioA9 PRO 64 HA -0.36 0.00 0.37 -0.51 4.44 3.94 1iioA9 PRO 64 HB2 -0.14 0.01 0.13 -0.04 2.28 2.24 1iioA9 PRO 64 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.92 1iioA9 PRO 64 HG2 -0.04 0.07 0.05 -0.04 2.03 2.07 1iioA9 PRO 64 HG3 -0.00 -0.02 0.06 -0.04 2.03 2.03 1iioA9 PRO 64 HD2 0.11 0.29 -0.06 -0.04 3.68 3.97 1iioA9 PRO 64 HD3 0.21 0.03 0.10 -0.04 3.65 3.94 1iioA9 PHE 65 H 0.48 0.50 0.41 -0.55 8.34 9.17 1iioA9 PHE 65 HA 0.05 0.05 0.49 -0.75 4.62 4.45 1iioA9 PHE 65 HB2 0.26 0.25 0.26 -0.04 3.15 3.88 1iioA9 PHE 65 HB3 0.15 -0.08 -0.11 -0.04 3.06 2.97 1iioA9 PHE 65 HD2 0.06 -0.05 0.03 -0.04 7.28 7.27 1iioA9 PHE 65 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 1iioA9 PHE 65 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 1iioA9 LYS 66 H 0.31 0.15 0.12 -0.55 8.42 8.44 1iioA9 LYS 66 HA 0.05 0.10 0.45 -0.75 4.32 4.16 1iioA9 LYS 66 HB2 0.14 -0.04 0.24 -0.04 1.87 2.17 1iioA9 LYS 66 HB3 0.06 -0.02 0.20 -0.04 1.79 1.99 1iioA9 LYS 66 HG2 0.01 0.02 0.04 -0.04 1.46 1.50 1iioA9 LYS 66 HG3 0.04 0.05 0.09 -0.04 1.46 1.60 1iioA9 LYS 66 HD2 0.05 -0.01 0.05 -0.04 1.69 1.75 1iioA9 LYS 66 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1iioA9 LYS 66 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1iioA9 LYS 66 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1iioA9 SER 67 H 0.13 0.80 0.20 -0.55 8.46 9.04 1iioA9 SER 67 HA 0.14 0.22 0.51 -0.75 4.49 4.60 1iioA9 SER 67 HB2 0.05 0.17 0.05 -0.04 3.95 4.17 1iioA9 SER 67 HB3 0.05 -0.10 0.18 -0.04 3.93 4.02 1iioA9 ALA 68 H 0.05 0.17 0.13 -0.55 8.40 8.20 1iioA9 ALA 68 HA -0.07 0.06 0.28 -0.75 4.34 3.86 1iioA9 ALA 68 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1iioA9 GLU 69 H 0.01 0.08 -0.43 -0.55 8.60 7.71 1iioA9 GLU 69 HA -0.02 0.06 0.42 -0.75 4.29 4.00 1iioA9 GLU 69 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 1iioA9 GLU 69 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 1iioA9 GLU 69 HG2 0.02 -0.10 0.07 -0.04 2.34 2.29 1iioA9 GLU 69 HG3 0.03 0.13 -0.03 -0.04 2.34 2.43 1iioA9 GLU 70 H 0.02 0.52 -0.16 -0.55 8.60 8.43 1iioA9 GLU 70 HA 0.05 0.03 0.45 -0.75 4.29 4.06 1iioA9 GLU 70 HB2 0.11 0.02 0.20 -0.04 2.09 2.38 1iioA9 GLU 70 HB3 0.15 0.28 -0.08 -0.04 1.99 2.30 1iioA9 GLU 70 HG2 0.45 -0.28 0.06 -0.04 2.34 2.52 1iioA9 GLU 70 HG3 0.47 0.02 -0.40 -0.04 2.34 2.39 1iioA9 VAL 71 H -0.17 0.42 -0.22 -0.55 8.24 7.72 1iioA9 VAL 71 HA -0.64 0.07 0.38 -0.75 4.13 3.18 1iioA9 VAL 71 HB -0.32 0.05 0.02 -0.04 2.12 1.83 1iioA9 VAL 71 HG13 -0.44 -0.01 -0.11 -0.04 0.97 0.36 1iioA9 VAL 71 HG23 -1.07 0.01 -0.09 -0.04 0.95 -0.25 1iioA9 ALA 72 H -0.12 0.71 -0.14 -0.55 8.40 8.30 1iioA9 ALA 72 HA -0.08 -0.04 0.31 -0.75 4.34 3.78 1iioA9 ALA 72 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 1iioA9 ASP 73 H -0.04 0.42 -0.36 -0.55 8.40 7.87 1iioA9 ASP 73 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1iioA9 ASP 73 HB2 0.01 0.13 0.14 -0.04 2.71 2.95 1iioA9 ASP 73 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 1iioA9 THR 74 H -0.01 0.58 -0.13 -0.55 8.28 8.16 1iioA9 THR 74 HA 0.06 0.01 0.37 -0.75 4.39 4.08 1iioA9 THR 74 HB 0.00 0.01 0.15 -0.04 4.32 4.43 1iioA9 THR 74 HG23 0.21 -0.01 -0.08 -0.04 1.22 1.29 1iioA9 ILE 75 H -0.05 0.77 -0.19 -0.55 8.25 8.23 1iioA9 ILE 75 HA 0.00 0.04 0.25 -0.75 4.18 3.72 1iioA9 ILE 75 HB -0.04 0.13 0.05 -0.04 1.89 1.99 1iioA9 ILE 75 HG12 -0.04 -0.05 -0.19 -0.04 1.49 1.17 1iioA9 ILE 75 HG13 -0.11 0.31 -0.03 -0.04 1.21 1.33 1iioA9 ILE 75 HG23 -0.02 -0.06 -0.25 -0.04 0.93 0.57 1iioA9 ILE 75 HD13 -0.08 -0.05 -0.19 -0.04 0.88 0.52 1iioA9 VAL 76 H -0.01 0.49 -0.16 -0.55 8.24 8.00 1iioA9 VAL 76 HA -0.00 -0.11 0.33 -0.75 4.13 3.60 1iioA9 VAL 76 HB -0.00 0.08 0.01 -0.04 2.12 2.17 1iioA9 VAL 76 HG13 -0.01 -0.05 0.06 -0.04 0.97 0.92 1iioA9 VAL 76 HG23 -0.00 0.05 0.13 -0.04 0.95 1.09 1iioA9 ASN 77 H 0.01 0.61 -0.23 -0.55 8.53 8.38 1iioA9 ASN 77 HA 0.02 0.17 0.37 -0.75 4.76 4.57 1iioA9 ASN 77 HB2 0.03 0.03 0.16 -0.04 2.88 3.06 1iioA9 ASN 77 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 1iioA9 ASN 77 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.98 1iioA9 ASN 77 HD22 0.03 -0.10 -0.14 -0.04 7.74 7.49 1iioA9 LYS 78 H 0.03 0.66 -0.01 -0.55 8.42 8.55 1iioA9 LYS 78 HA 0.03 0.05 0.48 -0.75 4.32 4.12 1iioA9 LYS 78 HB2 0.04 0.04 0.11 -0.04 1.87 2.01 1iioA9 LYS 78 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 1iioA9 LYS 78 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 1iioA9 LYS 78 HG3 0.05 0.06 0.11 -0.04 1.46 1.64 1iioA9 LYS 78 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.69 1iioA9 LYS 78 HD3 0.06 0.01 0.08 -0.04 1.68 1.78 1iioA9 LYS 78 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 1iioA9 LYS 78 HE3 0.08 -0.06 0.02 -0.04 2.99 3.00 1iioA9 ALA 79 H 0.02 0.70 -0.05 -0.55 8.40 8.52 1iioA9 ALA 79 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1iioA9 ALA 79 HB3 0.00 -0.08 0.06 -0.04 1.41 1.35 1iioA9 GLY 80 H 0.01 0.41 -0.52 -0.55 8.43 7.78 1iioA9 GLY 80 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1iioA9 GLY 80 HA3 0.01 -0.01 0.54 -0.51 4.01 4.04 1iioA9 LEU 81 H 0.01 0.02 -0.01 -0.55 8.37 7.84 1iioA9 LEU 81 HA 0.01 0.05 0.25 -0.75 4.35 3.89 1iioA9 LEU 81 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1iioA9 LEU 81 HB3 -0.00 -0.14 0.04 -0.04 1.64 1.50 1iioA9 LEU 81 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 1iioA9 LEU 81 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1iioA9 LEU 81 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75