============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 40 1.000 11.383 5.605 4.870 -99.200 -91.000 HIS 45 0.900 13.953 -0.680 6.594 -99.200 -91.000 TYR 63 0.840 17.331 6.083 14.292 -99.200 -91.000 PHE 68 1.000 14.771 7.593 -6.302 -99.200 -91.000 PHE 73 1.000 2.794 2.454 -8.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ecgA9 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2ecgA9 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 2ecgA9 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.01 2ecgA9 SER 2 HA 0.00 0.24 0.95 -0.75 4.49 4.92 2ecgA9 SER 2 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 2ecgA9 SER 2 HB3 0.00 -0.06 0.15 -0.04 3.93 3.98 2ecgA9 SER 3 H 0.00 0.19 0.23 -0.55 8.46 8.34 2ecgA9 SER 3 HA 0.00 0.12 0.45 -0.75 4.49 4.30 2ecgA9 SER 3 HB2 0.00 -0.06 0.08 -0.04 3.95 3.92 2ecgA9 SER 3 HB3 0.00 0.21 -0.05 -0.04 3.93 4.05 2ecgA9 GLY 4 H 0.00 0.16 0.01 -0.55 8.43 8.05 2ecgA9 GLY 4 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 2ecgA9 GLY 4 HA3 0.00 0.13 0.57 -0.51 4.01 4.20 2ecgA9 SER 5 H 0.00 0.18 0.05 -0.55 8.46 8.15 2ecgA9 SER 5 HA 0.00 0.09 0.60 -0.75 4.49 4.42 2ecgA9 SER 5 HB2 0.00 0.15 -0.08 -0.04 3.95 3.97 2ecgA9 SER 5 HB3 0.00 -0.05 0.04 -0.04 3.93 3.87 2ecgA9 SER 6 H 0.00 0.20 0.16 -0.55 8.46 8.28 2ecgA9 SER 6 HA 0.00 0.22 0.96 -0.75 4.49 4.91 2ecgA9 SER 6 HB2 0.00 -0.01 0.06 -0.04 3.95 3.95 2ecgA9 SER 6 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2ecgA9 GLY 7 H 0.00 0.16 0.02 -0.55 8.43 8.06 2ecgA9 GLY 7 HA2 0.00 0.05 0.46 -0.51 4.01 4.01 2ecgA9 GLY 7 HA3 0.00 0.08 0.36 -0.51 4.01 3.95 2ecgA9 SER 8 H 0.00 0.24 0.09 -0.55 8.46 8.24 2ecgA9 SER 8 HA 0.00 0.13 0.67 -0.75 4.49 4.54 2ecgA9 SER 8 HB2 0.00 0.10 -0.09 -0.04 3.95 3.92 2ecgA9 SER 8 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2ecgA9 LEU 9 H 0.00 0.29 0.17 -0.55 8.37 8.29 2ecgA9 LEU 9 HA 0.00 0.11 0.60 -0.75 4.35 4.30 2ecgA9 LEU 9 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2ecgA9 LEU 9 HB3 0.00 0.06 -0.27 -0.04 1.64 1.38 2ecgA9 LEU 9 HG 0.00 0.01 -0.28 -0.04 1.64 1.33 2ecgA9 LEU 9 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 2ecgA9 LEU 9 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.71 2ecgA9 GLN 10 H 0.00 0.25 0.15 -0.55 8.47 8.32 2ecgA9 GLN 10 HA 0.00 0.15 0.80 -0.75 4.36 4.55 2ecgA9 GLN 10 HB2 0.00 0.00 0.00 -0.04 2.15 2.11 2ecgA9 GLN 10 HB3 0.00 0.05 -0.16 -0.04 2.02 1.87 2ecgA9 GLN 10 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 2ecgA9 GLN 10 HG3 0.00 0.03 -0.03 -0.04 2.39 2.34 2ecgA9 GLN 10 HE21 0.00 0.05 -0.13 -0.04 6.97 6.85 2ecgA9 GLN 10 HE22 0.00 0.04 -0.11 -0.04 7.69 7.58 2ecgA9 LYS 11 H 0.00 0.23 0.04 -0.55 8.42 8.14 2ecgA9 LYS 11 HA 0.00 0.08 0.74 -0.75 4.32 4.39 2ecgA9 LYS 11 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2ecgA9 LYS 11 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 2ecgA9 LYS 11 HG2 0.00 -0.08 -0.82 -0.04 1.46 0.52 2ecgA9 LYS 11 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 2ecgA9 LYS 11 HD2 0.00 0.01 0.18 -0.04 1.69 1.84 2ecgA9 LYS 11 HD3 0.00 -0.01 0.04 -0.04 1.68 1.66 2ecgA9 LYS 11 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2ecgA9 LYS 11 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2ecgA9 GLU 12 H 0.00 0.10 0.07 -0.55 8.60 8.22 2ecgA9 GLU 12 HA 0.00 0.10 0.47 -0.75 4.29 4.11 2ecgA9 GLU 12 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 2ecgA9 GLU 12 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2ecgA9 GLU 12 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 2ecgA9 GLU 12 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2ecgA9 ILE 13 H 0.00 0.09 0.15 -0.55 8.25 7.94 2ecgA9 ILE 13 HA 0.00 0.12 0.56 -0.75 4.18 4.11 2ecgA9 ILE 13 HB 0.00 0.00 0.07 -0.04 1.89 1.92 2ecgA9 ILE 13 HG12 0.00 0.06 0.02 -0.04 1.49 1.53 2ecgA9 ILE 13 HG13 0.00 -0.05 0.09 -0.04 1.21 1.22 2ecgA9 ILE 13 HG23 0.00 0.05 0.05 -0.04 0.93 0.99 2ecgA9 ILE 13 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2ecgA9 SER 14 H 0.00 0.10 0.20 -0.55 8.46 8.21 2ecgA9 SER 14 HA 0.00 0.24 0.65 -0.75 4.49 4.63 2ecgA9 SER 14 HB2 0.00 0.15 0.11 -0.04 3.95 4.18 2ecgA9 SER 14 HB3 0.00 -0.11 0.12 -0.04 3.93 3.90 2ecgA9 THR 15 H 0.00 0.23 0.16 -0.55 8.28 8.13 2ecgA9 THR 15 HA 0.00 0.08 0.35 -0.75 4.39 4.07 2ecgA9 THR 15 HB 0.00 0.06 0.15 -0.04 4.32 4.49 2ecgA9 THR 15 HG23 0.00 -0.04 0.02 -0.04 1.22 1.16 2ecgA9 GLU 16 H 0.00 0.03 -0.28 -0.55 8.60 7.81 2ecgA9 GLU 16 HA 0.00 0.11 0.36 -0.75 4.29 4.01 2ecgA9 GLU 16 HB2 0.00 -0.10 0.08 -0.04 2.09 2.02 2ecgA9 GLU 16 HB3 0.00 0.10 -0.03 -0.04 1.99 2.02 2ecgA9 GLU 16 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 2ecgA9 GLU 16 HG3 0.00 -0.07 0.04 -0.04 2.34 2.28 2ecgA9 GLU 17 H 0.00 0.01 -0.15 -0.55 8.60 7.91 2ecgA9 GLU 17 HA 0.00 0.13 0.41 -0.75 4.29 4.08 2ecgA9 GLU 17 HB2 0.00 -0.13 0.19 -0.04 2.09 2.11 2ecgA9 GLU 17 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 2ecgA9 GLU 17 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2ecgA9 GLU 17 HG3 0.00 0.08 0.02 -0.04 2.34 2.39 2ecgA9 GLN 18 H 0.00 0.49 -0.04 -0.55 8.47 8.37 2ecgA9 GLN 18 HA 0.00 0.03 0.30 -0.75 4.36 3.93 2ecgA9 GLN 18 HB2 0.00 -0.00 0.01 -0.04 2.15 2.11 2ecgA9 GLN 18 HB3 0.00 0.00 -0.05 -0.04 2.02 1.93 2ecgA9 GLN 18 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 2ecgA9 GLN 18 HG3 0.00 -0.04 -0.25 -0.04 2.39 2.06 2ecgA9 GLN 18 HE21 0.00 -0.16 -0.73 -0.04 6.97 6.04 2ecgA9 GLN 18 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 2ecgA9 LEU 19 H 0.00 0.48 -0.15 -0.55 8.37 8.15 2ecgA9 LEU 19 HA 0.00 -0.07 0.43 -0.75 4.35 3.95 2ecgA9 LEU 19 HB2 0.00 0.32 0.20 -0.04 1.64 2.13 2ecgA9 LEU 19 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 2ecgA9 LEU 19 HG 0.00 -0.04 0.07 -0.04 1.64 1.63 2ecgA9 LEU 19 HD13 0.00 -0.01 0.09 -0.04 0.93 0.96 2ecgA9 LEU 19 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2ecgA9 ARG 20 H 0.00 0.44 -0.19 -0.55 8.46 8.16 2ecgA9 ARG 20 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 2ecgA9 ARG 20 HB2 0.00 0.19 0.20 -0.04 1.90 2.25 2ecgA9 ARG 20 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 2ecgA9 ARG 20 HG2 0.00 0.13 0.17 -0.04 1.67 1.93 2ecgA9 ARG 20 HG3 0.00 -0.11 0.02 -0.04 1.67 1.54 2ecgA9 ARG 20 HD2 0.00 -0.02 0.04 -0.04 3.22 3.21 2ecgA9 ARG 20 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2ecgA9 ARG 21 H 0.00 0.42 -0.97 -0.55 8.46 7.36 2ecgA9 ARG 21 HA 0.00 0.10 0.66 -0.75 4.34 4.35 2ecgA9 ARG 21 HB2 0.00 0.04 0.23 -0.04 1.90 2.13 2ecgA9 ARG 21 HB3 0.00 -0.07 0.02 -0.04 1.80 1.72 2ecgA9 ARG 21 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.51 2ecgA9 ARG 21 HG3 0.00 0.29 -0.06 -0.04 1.67 1.87 2ecgA9 ARG 21 HD2 0.00 -0.10 -0.12 -0.04 3.22 2.96 2ecgA9 ARG 21 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2ecgA9 LEU 22 H 0.00 0.29 0.20 -0.55 8.37 8.32 2ecgA9 LEU 22 HA 0.00 0.13 0.53 -0.75 4.35 4.26 2ecgA9 LEU 22 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.57 2ecgA9 LEU 22 HB3 0.00 0.01 0.08 -0.04 1.64 1.68 2ecgA9 LEU 22 HG 0.00 -0.08 0.26 -0.04 1.64 1.78 2ecgA9 LEU 22 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2ecgA9 LEU 22 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 2ecgA9 GLN 23 H 0.00 0.53 0.21 -0.55 8.47 8.67 2ecgA9 GLN 23 HA 0.00 -0.04 0.38 -0.75 4.36 3.94 2ecgA9 GLN 23 HB2 0.00 0.16 -0.19 -0.04 2.15 2.08 2ecgA9 GLN 23 HB3 0.00 -0.05 -0.04 -0.04 2.02 1.89 2ecgA9 GLN 23 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 2ecgA9 GLN 23 HG3 0.00 -0.09 0.11 -0.04 2.39 2.37 2ecgA9 GLN 23 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2ecgA9 GLN 23 HE22 0.00 0.07 -0.14 -0.04 7.69 7.58 2ecgA9 GLU 24 H 0.00 0.25 -0.90 -0.55 8.60 7.40 2ecgA9 GLU 24 HA 0.00 0.05 0.51 -0.75 4.29 4.10 2ecgA9 GLU 24 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 2ecgA9 GLU 24 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 2ecgA9 GLU 24 HG2 0.00 0.16 0.03 -0.04 2.34 2.50 2ecgA9 GLU 24 HG3 0.00 -0.00 -0.16 -0.04 2.34 2.14 2ecgA9 GLU 25 H 0.00 0.23 -0.64 -0.55 8.60 7.65 2ecgA9 GLU 25 HA 0.00 0.18 0.88 -0.75 4.29 4.60 2ecgA9 GLU 25 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2ecgA9 GLU 25 HB3 0.00 -0.10 0.10 -0.04 1.99 1.95 2ecgA9 GLU 25 HG2 0.00 0.06 -0.09 -0.04 2.34 2.28 2ecgA9 GLU 25 HG3 0.00 0.29 -0.00 -0.04 2.34 2.59 2ecgA9 LYS 26 H 0.00 0.04 0.06 -0.55 8.42 7.97 2ecgA9 LYS 26 HA -0.00 0.17 0.86 -0.75 4.32 4.59 2ecgA9 LYS 26 HB2 -0.00 -0.06 0.13 -0.04 1.87 1.90 2ecgA9 LYS 26 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 2ecgA9 LYS 26 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2ecgA9 LYS 26 HG3 -0.00 0.04 -0.19 -0.04 1.46 1.27 2ecgA9 LYS 26 HD2 0.00 0.01 -0.34 -0.04 1.69 1.32 2ecgA9 LYS 26 HD3 0.00 0.04 0.11 -0.04 1.68 1.79 2ecgA9 LYS 26 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2ecgA9 LYS 26 HE3 0.00 -0.09 -0.15 -0.04 2.99 2.72 2ecgA9 LEU 27 H 0.00 0.20 0.17 -0.55 8.37 8.19 2ecgA9 LEU 27 HA -0.00 -0.32 0.40 -0.75 4.35 3.68 2ecgA9 LEU 27 HB2 0.00 0.09 0.16 -0.04 1.64 1.86 2ecgA9 LEU 27 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 2ecgA9 LEU 27 HG 0.00 -0.00 -0.11 -0.04 1.64 1.50 2ecgA9 LEU 27 HD13 0.00 0.06 -0.26 -0.04 0.93 0.69 2ecgA9 LEU 27 HD23 0.01 0.00 -0.27 -0.04 0.89 0.59 2ecgA9 CYS 28 H -0.00 0.10 0.07 -0.55 8.50 8.12 2ecgA9 CYS 28 HA -0.00 0.08 0.06 -0.75 4.58 3.97 2ecgA9 CYS 28 HB2 0.00 -0.01 -0.03 -0.04 2.97 2.89 2ecgA9 CYS 28 HB3 0.01 -0.09 -0.00 -0.04 2.97 2.85 2ecgA9 LYS 29 H 0.02 0.04 0.20 -0.55 8.42 8.13 2ecgA9 LYS 29 HA 0.01 0.34 0.85 -0.75 4.32 4.77 2ecgA9 LYS 29 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2ecgA9 LYS 29 HB3 0.01 0.12 -0.03 -0.04 1.79 1.86 2ecgA9 LYS 29 HG2 0.02 -0.04 0.10 -0.04 1.46 1.51 2ecgA9 LYS 29 HG3 0.03 -0.08 0.31 -0.04 1.46 1.68 2ecgA9 LYS 29 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.60 2ecgA9 LYS 29 HD3 0.02 0.04 -0.42 -0.04 1.68 1.28 2ecgA9 LYS 29 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2ecgA9 LYS 29 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2ecgA9 ILE 30 H 0.03 -0.02 0.22 -0.55 8.25 7.93 2ecgA9 ILE 30 HA 0.02 0.18 0.45 -0.75 4.18 4.08 2ecgA9 ILE 30 HB 0.04 -0.25 0.26 -0.04 1.89 1.90 2ecgA9 ILE 30 HG12 0.04 0.03 0.05 -0.04 1.49 1.57 2ecgA9 ILE 30 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 2ecgA9 ILE 30 HG23 0.03 0.04 -0.13 -0.04 0.93 0.82 2ecgA9 ILE 30 HD13 0.06 -0.00 0.09 -0.04 0.88 0.99 2ecgA9 CYS 31 H 0.02 -0.11 0.05 -0.55 8.50 7.91 2ecgA9 CYS 31 HA 0.01 0.24 0.53 -0.75 4.58 4.61 2ecgA9 CYS 31 HB2 0.01 0.10 0.01 -0.04 2.97 3.06 2ecgA9 CYS 31 HB3 0.02 0.00 0.09 -0.04 2.97 3.03 2ecgA9 MET 32 H 0.01 -0.20 -0.30 -0.55 8.47 7.44 2ecgA9 MET 32 HA 0.01 0.14 -0.02 -0.75 4.52 3.89 2ecgA9 MET 32 HB2 0.01 0.25 -0.07 -0.04 2.15 2.29 2ecgA9 MET 32 HB3 0.01 0.01 0.09 -0.04 2.03 2.09 2ecgA9 MET 32 HG2 0.01 -0.01 -0.33 -0.04 2.63 2.25 2ecgA9 MET 32 HG3 0.01 0.20 -0.58 -0.04 2.56 2.15 2ecgA9 MET 32 HE3 0.01 0.08 0.03 -0.04 2.10 2.18 2ecgA9 ASP 33 H 0.01 -0.23 -0.14 -0.55 8.40 7.49 2ecgA9 ASP 33 HA 0.01 0.32 0.87 -0.75 4.63 5.07 2ecgA9 ASP 33 HB2 0.01 -0.19 0.01 -0.04 2.71 2.50 2ecgA9 ASP 33 HB3 0.01 -0.00 -0.07 -0.04 2.70 2.60 2ecgA9 ARG 34 H 0.01 -0.14 0.11 -0.55 8.46 7.89 2ecgA9 ARG 34 HA 0.01 0.31 0.86 -0.75 4.34 4.77 2ecgA9 ARG 34 HB2 0.01 -0.05 0.22 -0.04 1.90 2.05 2ecgA9 ARG 34 HB3 0.01 0.08 0.04 -0.04 1.80 1.89 2ecgA9 ARG 34 HG2 0.01 -0.10 0.09 -0.04 1.67 1.63 2ecgA9 ARG 34 HG3 0.01 0.07 -0.08 -0.04 1.67 1.63 2ecgA9 ARG 34 HD2 0.01 0.13 0.04 -0.04 3.22 3.36 2ecgA9 ARG 34 HD3 0.01 -0.25 0.06 -0.04 3.22 3.00 2ecgA9 ASN 35 H 0.01 0.14 0.16 -0.55 8.53 8.30 2ecgA9 ASN 35 HA 0.00 0.14 0.76 -0.75 4.76 4.91 2ecgA9 ASN 35 HB2 0.01 -0.00 0.03 -0.04 2.88 2.87 2ecgA9 ASN 35 HB3 0.01 0.05 0.09 -0.04 2.79 2.90 2ecgA9 ASN 35 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2ecgA9 ASN 35 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 2ecgA9 ILE 36 H -0.01 0.22 0.12 -0.55 8.25 8.03 2ecgA9 ILE 36 HA -0.02 -0.05 0.66 -0.75 4.18 4.00 2ecgA9 ILE 36 HB -0.06 0.06 0.05 -0.04 1.89 1.89 2ecgA9 ILE 36 HG12 -0.02 0.13 -0.09 -0.04 1.49 1.47 2ecgA9 ILE 36 HG13 -0.02 -0.17 0.15 -0.04 1.21 1.12 2ecgA9 ILE 36 HG23 -0.03 0.04 -0.34 -0.04 0.93 0.56 2ecgA9 ILE 36 HD13 -0.04 0.07 0.03 -0.04 0.88 0.90 2ecgA9 ALA 37 H -0.03 0.06 0.28 -0.55 8.40 8.16 2ecgA9 ALA 37 HA -0.05 0.17 0.79 -0.75 4.34 4.50 2ecgA9 ALA 37 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 2ecgA9 ILE 38 H -0.09 0.20 0.13 -0.55 8.25 7.94 2ecgA9 ILE 38 HA -0.12 0.24 0.80 -0.75 4.18 4.35 2ecgA9 ILE 38 HB -0.07 -0.10 -0.19 -0.04 1.89 1.49 2ecgA9 ILE 38 HG12 -0.04 -0.20 -0.78 -0.04 1.49 0.43 2ecgA9 ILE 38 HG13 -0.02 -0.03 -0.12 -0.04 1.21 1.00 2ecgA9 ILE 38 HG23 -0.04 0.09 -0.06 -0.04 0.93 0.88 2ecgA9 ILE 38 HD13 -0.05 0.04 0.10 -0.04 0.88 0.92 2ecgA9 VAL 39 H -0.11 0.44 0.11 -0.55 8.24 8.13 2ecgA9 VAL 39 HA -0.45 0.19 0.70 -0.75 4.13 3.81 2ecgA9 VAL 39 HB -0.16 -0.15 0.01 -0.04 2.12 1.78 2ecgA9 VAL 39 HG13 -0.13 -0.04 -0.46 -0.04 0.97 0.30 2ecgA9 VAL 39 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.70 2ecgA9 PHE 40 H -0.16 -0.14 0.23 -0.55 8.34 7.72 2ecgA9 PHE 40 HA 0.05 0.28 1.00 -0.75 4.62 5.19 2ecgA9 PHE 40 HB2 0.09 0.15 0.19 -0.04 3.15 3.54 2ecgA9 PHE 40 HB3 0.06 0.02 0.12 -0.04 3.06 3.21 2ecgA9 PHE 40 HD2 0.07 0.06 -0.01 -0.04 7.28 7.36 2ecgA9 PHE 40 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 2ecgA9 PHE 40 HZ 0.01 -0.08 -0.11 -0.04 7.32 7.11 2ecgA9 VAL 41 H 0.23 0.20 0.20 -0.55 8.24 8.32 2ecgA9 VAL 41 HA 0.09 0.32 0.64 -0.75 4.13 4.42 2ecgA9 VAL 41 HB 0.21 -0.10 0.14 -0.04 2.12 2.33 2ecgA9 VAL 41 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2ecgA9 VAL 41 HG23 0.16 0.08 -0.24 -0.04 0.95 0.91 2ecgA9 PRO 42 HA 0.02 0.08 0.36 -0.51 4.44 4.39 2ecgA9 PRO 42 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2ecgA9 PRO 42 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2ecgA9 PRO 42 HG2 0.03 -0.09 0.14 -0.04 2.03 2.08 2ecgA9 PRO 42 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 2ecgA9 PRO 42 HD2 0.05 0.13 0.32 -0.04 3.68 4.14 2ecgA9 PRO 42 HD3 0.03 0.11 0.23 -0.04 3.65 3.99 2ecgA9 CYS 43 H 0.06 0.15 -0.04 -0.55 8.50 8.13 2ecgA9 CYS 43 HA -0.01 0.00 0.32 -0.75 4.58 4.15 2ecgA9 CYS 43 HB2 0.27 0.03 -0.04 -0.04 2.97 3.19 2ecgA9 CYS 43 HB3 0.12 0.03 0.07 -0.04 2.97 3.16 2ecgA9 GLY 44 H -0.14 0.07 0.22 -0.55 8.43 8.04 2ecgA9 GLY 44 HA2 -0.04 0.26 0.82 -0.51 4.01 4.54 2ecgA9 GLY 44 HA3 -0.12 -0.01 0.44 -0.51 4.01 3.82 2ecgA9 HIS 45 H -0.02 0.14 0.22 -0.55 8.41 8.20 2ecgA9 HIS 45 HA -0.06 0.23 0.94 -0.75 4.63 4.99 2ecgA9 HIS 45 HB2 0.26 -0.01 0.13 -0.04 3.26 3.60 2ecgA9 HIS 45 HB3 0.04 -0.01 0.04 -0.04 3.20 3.23 2ecgA9 HIS 45 HD2 0.14 0.04 -0.25 -0.04 6.97 6.85 2ecgA9 HIS 45 HE1 -0.00 0.04 -0.07 -0.04 7.75 7.68 2ecgA9 LEU 46 H -0.09 0.26 0.01 -0.55 8.37 8.00 2ecgA9 LEU 46 HA -0.28 0.32 0.75 -0.75 4.35 4.39 2ecgA9 LEU 46 HB2 -0.10 -0.01 0.19 -0.04 1.64 1.68 2ecgA9 LEU 46 HB3 -0.13 -0.03 -0.00 -0.04 1.64 1.44 2ecgA9 LEU 46 HG -0.06 0.01 0.02 -0.04 1.64 1.56 2ecgA9 LEU 46 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 2ecgA9 LEU 46 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 2ecgA9 VAL 47 H -0.11 0.41 -0.69 -0.55 8.24 7.30 2ecgA9 VAL 47 HA -0.01 0.29 0.56 -0.75 4.13 4.22 2ecgA9 VAL 47 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 2ecgA9 VAL 47 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 2ecgA9 VAL 47 HG23 0.13 -0.00 -0.09 -0.04 0.95 0.94 2ecgA9 THR 48 H -0.12 0.25 -0.44 -0.55 8.28 7.42 2ecgA9 THR 48 HA 0.02 -0.05 0.82 -0.75 4.39 4.42 2ecgA9 THR 48 HB 0.09 -0.21 0.06 -0.04 4.32 4.22 2ecgA9 THR 48 HG23 0.20 0.10 -0.23 -0.04 1.22 1.26 2ecgA9 CYS 49 H 0.02 -0.01 0.17 -0.55 8.50 8.13 2ecgA9 CYS 49 HA -0.02 0.13 0.87 -0.75 4.58 4.81 2ecgA9 CYS 49 HB2 0.01 0.05 0.20 -0.04 2.97 3.19 2ecgA9 CYS 49 HB3 0.00 0.09 -0.16 -0.04 2.97 2.86 2ecgA9 LYS 50 H 0.00 0.24 0.18 -0.55 8.42 8.29 2ecgA9 LYS 50 HA 0.00 0.17 0.29 -0.75 4.32 4.03 2ecgA9 LYS 50 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 2ecgA9 LYS 50 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 2ecgA9 LYS 50 HG2 0.01 -0.00 -0.24 -0.04 1.46 1.19 2ecgA9 LYS 50 HG3 0.01 0.07 0.00 -0.04 1.46 1.50 2ecgA9 LYS 50 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 2ecgA9 LYS 50 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2ecgA9 LYS 50 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 2ecgA9 LYS 50 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2ecgA9 GLN 51 H 0.02 -0.02 -0.23 -0.55 8.47 7.69 2ecgA9 GLN 51 HA 0.02 0.19 0.42 -0.75 4.36 4.24 2ecgA9 GLN 51 HB2 0.02 -0.20 0.13 -0.04 2.15 2.06 2ecgA9 GLN 51 HB3 0.02 0.10 0.00 -0.04 2.02 2.10 2ecgA9 GLN 51 HG2 0.01 0.10 0.01 -0.04 2.40 2.48 2ecgA9 GLN 51 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 2ecgA9 GLN 51 HE21 0.01 -0.15 0.04 -0.04 6.97 6.83 2ecgA9 GLN 51 HE22 0.01 0.07 0.00 -0.04 7.69 7.73 2ecgA9 CYS 52 H 0.03 -0.05 -0.03 -0.55 8.50 7.90 2ecgA9 CYS 52 HA 0.04 0.09 0.38 -0.75 4.58 4.34 2ecgA9 CYS 52 HB2 0.05 -0.29 0.24 -0.04 2.97 2.93 2ecgA9 CYS 52 HB3 0.07 0.14 0.05 -0.04 2.97 3.19 2ecgA9 ALA 53 H 0.07 0.40 -0.19 -0.55 8.40 8.14 2ecgA9 ALA 53 HA 0.32 -0.04 0.19 -0.75 4.34 4.06 2ecgA9 ALA 53 HB3 0.08 0.04 -0.15 -0.04 1.41 1.34 2ecgA9 GLU 54 H 0.05 0.23 -0.72 -0.55 8.60 7.62 2ecgA9 GLU 54 HA 0.04 0.08 0.51 -0.75 4.29 4.17 2ecgA9 GLU 54 HB2 0.02 0.13 0.22 -0.04 2.09 2.43 2ecgA9 GLU 54 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 2ecgA9 GLU 54 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 2ecgA9 GLU 54 HG3 0.02 0.27 0.11 -0.04 2.34 2.70 2ecgA9 ALA 55 H 0.04 0.35 0.14 -0.55 8.40 8.38 2ecgA9 ALA 55 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2ecgA9 ALA 55 HB3 0.02 -0.06 0.06 -0.04 1.41 1.40 2ecgA9 VAL 56 H 0.04 0.59 -0.14 -0.55 8.24 8.18 2ecgA9 VAL 56 HA -0.00 -0.07 0.41 -0.75 4.13 3.71 2ecgA9 VAL 56 HB -0.06 0.05 -0.12 -0.04 2.12 1.95 2ecgA9 VAL 56 HG13 0.05 -0.04 -0.06 -0.04 0.97 0.88 2ecgA9 VAL 56 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 2ecgA9 ASP 57 H -0.02 0.09 0.23 -0.55 8.40 8.15 2ecgA9 ASP 57 HA -0.03 0.18 0.40 -0.75 4.63 4.43 2ecgA9 ASP 57 HB2 -0.02 -0.07 0.14 -0.04 2.71 2.71 2ecgA9 ASP 57 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2ecgA9 LYS 58 H -0.07 0.12 -0.22 -0.55 8.42 7.69 2ecgA9 LYS 58 HA -0.19 0.08 0.56 -0.75 4.32 4.02 2ecgA9 LYS 58 HB2 -0.05 -0.09 -0.79 -0.04 1.87 0.90 2ecgA9 LYS 58 HB3 -0.04 0.06 -0.35 -0.04 1.79 1.41 2ecgA9 LYS 58 HG2 -0.02 -0.06 -0.17 -0.04 1.46 1.17 2ecgA9 LYS 58 HG3 0.03 0.01 -0.31 -0.04 1.46 1.15 2ecgA9 LYS 58 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 2ecgA9 LYS 58 HD3 0.05 0.26 -0.24 -0.04 1.68 1.71 2ecgA9 LYS 58 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.78 2ecgA9 LYS 58 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2ecgA9 CYS 59 H -0.37 0.49 -0.00 -0.55 8.50 8.06 2ecgA9 CYS 59 HA -0.83 0.16 0.35 -0.75 4.58 3.51 2ecgA9 CYS 59 HB2 -0.27 0.26 0.17 -0.04 2.97 3.09 2ecgA9 CYS 59 HB3 -0.15 -0.37 0.18 -0.04 2.97 2.58 2ecgA9 PRO 60 HA 0.06 0.15 0.41 -0.51 4.44 4.55 2ecgA9 PRO 60 HB2 0.03 0.05 0.12 -0.04 2.28 2.44 2ecgA9 PRO 60 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2ecgA9 PRO 60 HG2 0.08 0.02 -0.04 -0.04 2.03 2.05 2ecgA9 PRO 60 HG3 0.10 0.00 0.01 -0.04 2.03 2.11 2ecgA9 PRO 60 HD2 0.10 0.03 0.16 -0.04 3.68 3.92 2ecgA9 PRO 60 HD3 -0.13 0.23 0.05 -0.04 3.65 3.77 2ecgA9 MET 61 H -0.21 -0.22 -0.98 -0.55 8.47 6.51 2ecgA9 MET 61 HA -0.30 0.29 0.91 -0.75 4.52 4.66 2ecgA9 MET 61 HB2 -0.38 -0.10 -0.01 -0.04 2.15 1.63 2ecgA9 MET 61 HB3 -0.29 0.06 -0.02 -0.04 2.03 1.74 2ecgA9 MET 61 HG2 -0.10 0.15 -0.17 -0.04 2.63 2.46 2ecgA9 MET 61 HG3 -0.06 -0.10 -0.24 -0.04 2.56 2.11 2ecgA9 MET 61 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 2ecgA9 CYS 62 H -0.30 -0.10 0.03 -0.55 8.50 7.58 2ecgA9 CYS 62 HA -0.30 0.28 0.81 -0.75 4.58 4.62 2ecgA9 CYS 62 HB2 -0.05 -0.08 0.02 -0.04 2.97 2.82 2ecgA9 CYS 62 HB3 -0.04 0.06 0.10 -0.04 2.97 3.05 2ecgA9 TYR 63 H -0.36 0.27 -0.03 -0.55 8.29 7.63 2ecgA9 TYR 63 HA -0.08 0.15 0.12 -0.75 4.56 4.00 2ecgA9 TYR 63 HB2 -0.03 0.15 -0.03 -0.04 3.06 3.11 2ecgA9 TYR 63 HB3 -0.04 -0.04 0.08 -0.04 2.98 2.94 2ecgA9 TYR 63 HD2 -0.04 0.04 -0.16 -0.04 7.15 6.95 2ecgA9 TYR 63 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 2ecgA9 THR 64 H -0.06 -0.07 -0.35 -0.55 8.28 7.25 2ecgA9 THR 64 HA 0.02 0.19 0.79 -0.75 4.39 4.63 2ecgA9 THR 64 HB 0.01 -0.13 0.05 -0.04 4.32 4.21 2ecgA9 THR 64 HG23 0.03 0.04 -0.14 -0.04 1.22 1.10 2ecgA9 VAL 65 H 0.00 0.20 0.14 -0.55 8.24 8.03 2ecgA9 VAL 65 HA -0.04 0.07 0.39 -0.75 4.13 3.80 2ecgA9 VAL 65 HB 0.00 -0.05 0.14 -0.04 2.12 2.18 2ecgA9 VAL 65 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.83 2ecgA9 VAL 65 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 2ecgA9 ILE 66 H -0.08 0.35 0.34 -0.55 8.25 8.31 2ecgA9 ILE 66 HA 0.04 0.03 0.69 -0.75 4.18 4.18 2ecgA9 ILE 66 HB -0.02 0.16 0.21 -0.04 1.89 2.20 2ecgA9 ILE 66 HG12 -0.44 -0.11 0.07 -0.04 1.49 0.97 2ecgA9 ILE 66 HG13 -0.33 -0.14 0.15 -0.04 1.21 0.85 2ecgA9 ILE 66 HG23 0.20 -0.03 -0.07 -0.04 0.93 1.00 2ecgA9 ILE 66 HD13 -0.49 0.03 -0.22 -0.04 0.88 0.16 2ecgA9 THR 67 H 0.07 0.41 0.35 -0.55 8.28 8.56 2ecgA9 THR 67 HA 0.05 0.12 0.52 -0.75 4.39 4.32 2ecgA9 THR 67 HB 0.05 0.03 0.08 -0.04 4.32 4.44 2ecgA9 THR 67 HG23 0.10 0.04 0.02 -0.04 1.22 1.34 2ecgA9 PHE 68 H 0.19 0.10 0.04 -0.55 8.34 8.12 2ecgA9 PHE 68 HA 0.02 0.20 0.92 -0.75 4.62 5.01 2ecgA9 PHE 68 HB2 0.02 0.01 -0.08 -0.04 3.15 3.06 2ecgA9 PHE 68 HB3 0.03 -0.06 0.03 -0.04 3.06 3.02 2ecgA9 PHE 68 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.06 2ecgA9 PHE 68 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 2ecgA9 PHE 68 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 2ecgA9 LYS 69 H -0.49 0.19 0.00 -0.55 8.42 7.57 2ecgA9 LYS 69 HA 0.02 0.28 0.86 -0.75 4.32 4.72 2ecgA9 LYS 69 HB2 -0.17 -0.05 0.18 -0.04 1.87 1.79 2ecgA9 LYS 69 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 2ecgA9 LYS 69 HG2 -0.06 -0.06 -0.25 -0.04 1.46 1.05 2ecgA9 LYS 69 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 2ecgA9 LYS 69 HD2 0.09 0.02 -0.09 -0.04 1.69 1.67 2ecgA9 LYS 69 HD3 0.04 0.13 -0.11 -0.04 1.68 1.70 2ecgA9 LYS 69 HE2 0.01 -0.10 -0.09 -0.04 2.99 2.77 2ecgA9 LYS 69 HE3 0.07 0.15 -0.29 -0.04 2.99 2.89 2ecgA9 GLN 70 H 0.14 0.26 -0.21 -0.55 8.47 8.11 2ecgA9 GLN 70 HA 0.09 0.05 0.35 -0.75 4.36 4.09 2ecgA9 GLN 70 HB2 0.32 0.02 -0.05 -0.04 2.15 2.40 2ecgA9 GLN 70 HB3 0.07 -0.04 -0.10 -0.04 2.02 1.91 2ecgA9 GLN 70 HG2 0.03 0.00 -0.11 -0.04 2.40 2.28 2ecgA9 GLN 70 HG3 -0.04 0.00 -0.36 -0.04 2.39 1.95 2ecgA9 GLN 70 HE21 -0.10 0.47 0.08 -0.04 6.97 7.38 2ecgA9 GLN 70 HE22 0.02 0.00 0.08 -0.04 7.69 7.75 2ecgA9 LYS 71 H -0.05 0.14 0.15 -0.55 8.42 8.11 2ecgA9 LYS 71 HA -0.17 0.25 1.04 -0.75 4.32 4.69 2ecgA9 LYS 71 HB2 -0.11 -0.06 0.16 -0.04 1.87 1.83 2ecgA9 LYS 71 HB3 -0.30 0.03 0.01 -0.04 1.79 1.48 2ecgA9 LYS 71 HG2 -0.06 0.08 0.03 -0.04 1.46 1.47 2ecgA9 LYS 71 HG3 -0.06 0.05 -0.04 -0.04 1.46 1.37 2ecgA9 LYS 71 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2ecgA9 LYS 71 HD3 0.10 -0.04 0.01 -0.04 1.68 1.71 2ecgA9 LYS 71 HE2 0.19 0.02 0.02 -0.04 2.99 3.18 2ecgA9 LYS 71 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 2ecgA9 ILE 72 H -0.30 0.45 0.03 -0.55 8.25 7.89 2ecgA9 ILE 72 HA -0.45 0.21 0.88 -0.75 4.18 4.06 2ecgA9 ILE 72 HB -0.14 -0.10 0.01 -0.04 1.89 1.61 2ecgA9 ILE 72 HG12 -0.15 0.01 -0.59 -0.04 1.49 0.72 2ecgA9 ILE 72 HG13 -0.13 -0.01 -0.24 -0.04 1.21 0.80 2ecgA9 ILE 72 HG23 -0.13 0.03 -0.28 -0.04 0.93 0.50 2ecgA9 ILE 72 HD13 -0.09 0.00 -0.24 -0.04 0.88 0.51 2ecgA9 PHE 73 H -0.15 0.18 0.07 -0.55 8.34 7.89 2ecgA9 PHE 73 HA -0.01 0.19 0.81 -0.75 4.62 4.85 2ecgA9 PHE 73 HB2 -0.00 0.03 0.06 -0.04 3.15 3.19 2ecgA9 PHE 73 HB3 -0.00 0.01 0.14 -0.04 3.06 3.16 2ecgA9 PHE 73 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2ecgA9 PHE 73 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 2ecgA9 PHE 73 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.21 2ecgA9 MET 74 H 0.00 0.10 -0.05 -0.55 8.47 7.97 2ecgA9 MET 74 HA 0.04 0.12 0.44 -0.75 4.52 4.36 2ecgA9 MET 74 HB2 0.00 0.07 0.01 -0.04 2.15 2.19 2ecgA9 MET 74 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 2ecgA9 MET 74 HG2 -0.03 -0.08 0.01 -0.04 2.63 2.49 2ecgA9 MET 74 HG3 -0.00 0.03 -0.05 -0.04 2.56 2.50 2ecgA9 MET 74 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 2ecgA9 SER 75 H 0.04 0.05 -0.25 -0.55 8.46 7.76 2ecgA9 SER 75 HA 0.02 0.07 0.13 -0.75 4.49 3.96 2ecgA9 SER 75 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 2ecgA9 SER 75 HB3 0.02 0.07 0.02 -0.04 3.93 4.00