============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 4 1.000 -2.568 9.504 -7.882 -99.200 -91.000 PHE 10 1.000 -5.189 16.119 -6.816 -99.200 -91.000 TYR 20 0.840 -13.484 17.259 -2.966 -99.200 -91.000 PHE 27 1.000 -2.410 16.226 1.230 -99.200 -91.000 TYR 43 0.840 -17.187 18.714 -6.151 -99.200 -91.000 PHE 53 1.000 -2.804 15.862 -2.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjiA9 MET 1 H 0.01 0.00 0.04 -0.55 8.47 7.97 2gjiA9 MET 1 HA 0.02 -0.05 0.20 -0.75 4.52 3.94 2gjiA9 MET 1 HB2 0.02 -0.02 0.17 -0.04 2.15 2.28 2gjiA9 MET 1 HB3 0.04 0.02 0.12 -0.04 2.03 2.16 2gjiA9 MET 1 HG2 0.02 0.00 0.05 -0.04 2.63 2.67 2gjiA9 MET 1 HG3 0.02 -0.00 0.06 -0.04 2.56 2.60 2gjiA9 MET 1 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 2gjiA9 ALA 2 H 0.02 0.18 0.03 -0.55 8.40 8.09 2gjiA9 ALA 2 HA 0.03 0.07 0.91 -0.75 4.34 4.60 2gjiA9 ALA 2 HB3 0.02 0.03 0.22 -0.04 1.41 1.63 2gjiA9 THR 3 H 0.06 0.33 -0.26 -0.55 8.28 7.87 2gjiA9 THR 3 HA 0.08 0.11 0.23 -0.75 4.39 4.05 2gjiA9 THR 3 HB 0.04 0.32 -0.00 -0.04 4.32 4.64 2gjiA9 THR 3 HG23 0.04 -0.05 -0.23 -0.04 1.22 0.94 2gjiA9 PHE 4 H 0.14 0.33 0.19 -0.55 8.34 8.45 2gjiA9 PHE 4 HA -0.02 0.17 0.79 -0.75 4.62 4.80 2gjiA9 PHE 4 HB2 -0.04 -0.04 -0.19 -0.04 3.15 2.84 2gjiA9 PHE 4 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.94 2gjiA9 PHE 4 HD2 -0.17 0.01 -0.05 -0.04 7.28 7.03 2gjiA9 PHE 4 HE2 -0.23 0.00 -0.09 -0.04 7.38 7.02 2gjiA9 PHE 4 HZ -0.09 -0.02 -0.16 -0.04 7.32 7.01 2gjiA9 GLN 5 H -0.41 0.24 0.14 -0.55 8.47 7.89 2gjiA9 GLN 5 HA -0.13 0.32 1.10 -0.75 4.36 4.90 2gjiA9 GLN 5 HB2 -0.06 -0.06 -0.08 -0.04 2.15 1.92 2gjiA9 GLN 5 HB3 -0.13 0.01 0.04 -0.04 2.02 1.91 2gjiA9 GLN 5 HG2 -0.06 0.02 -0.21 -0.04 2.40 2.11 2gjiA9 GLN 5 HG3 -0.03 -0.00 -0.13 -0.04 2.39 2.18 2gjiA9 GLN 5 HE21 -0.04 -0.01 -0.36 -0.04 6.97 6.52 2gjiA9 GLN 5 HE22 -0.04 0.01 -0.15 -0.04 7.69 7.47 2gjiA9 THR 6 H -0.09 0.49 0.12 -0.55 8.28 8.26 2gjiA9 THR 6 HA -0.16 0.10 0.78 -0.75 4.39 4.36 2gjiA9 THR 6 HB -0.36 0.03 -0.17 -0.04 4.32 3.78 2gjiA9 THR 6 HG23 -0.07 0.05 0.06 -0.04 1.22 1.22 2gjiA9 ASP 7 H -0.02 0.19 0.07 -0.55 8.40 8.10 2gjiA9 ASP 7 HA 0.05 0.16 0.81 -0.75 4.63 4.89 2gjiA9 ASP 7 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 2gjiA9 ASP 7 HB3 0.01 0.02 0.19 -0.04 2.70 2.87 2gjiA9 ALA 8 H 0.11 0.27 -0.55 -0.55 8.40 7.68 2gjiA9 ALA 8 HA 0.05 0.06 0.40 -0.75 4.34 4.10 2gjiA9 ALA 8 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 2gjiA9 ASP 9 H 0.01 0.10 0.17 -0.55 8.40 8.13 2gjiA9 ASP 9 HA -0.22 0.03 0.52 -0.75 4.63 4.20 2gjiA9 ASP 9 HB2 -0.13 0.09 0.13 -0.04 2.71 2.77 2gjiA9 ASP 9 HB3 -0.09 -0.14 0.31 -0.04 2.70 2.74 2gjiA9 PHE 10 H -0.58 0.49 0.42 -0.55 8.34 8.12 2gjiA9 PHE 10 HA 0.01 -0.12 0.81 -0.75 4.62 4.57 2gjiA9 PHE 10 HB2 0.01 0.14 0.15 -0.04 3.15 3.41 2gjiA9 PHE 10 HB3 0.03 0.08 -0.00 -0.04 3.06 3.12 2gjiA9 PHE 10 HD2 -0.08 0.20 -0.21 -0.04 7.28 7.15 2gjiA9 PHE 10 HE2 -0.29 -0.03 -0.08 -0.04 7.38 6.94 2gjiA9 PHE 10 HZ -1.27 -0.01 -0.09 -0.04 7.32 5.90 2gjiA9 LEU 11 H 0.18 0.69 0.33 -0.55 8.37 9.02 2gjiA9 LEU 11 HA 0.08 0.26 1.17 -0.75 4.35 5.11 2gjiA9 LEU 11 HB2 0.06 -0.01 0.02 -0.04 1.64 1.66 2gjiA9 LEU 11 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 2gjiA9 LEU 11 HG 0.03 -0.07 -0.18 -0.04 1.64 1.37 2gjiA9 LEU 11 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 2gjiA9 LEU 11 HD23 0.01 0.03 -0.27 -0.04 0.89 0.61 2gjiA9 LEU 12 H 0.09 0.65 0.47 -0.55 8.37 9.04 2gjiA9 LEU 12 HA 0.02 0.40 1.12 -0.75 4.35 5.13 2gjiA9 LEU 12 HB2 0.16 -0.03 0.04 -0.04 1.64 1.77 2gjiA9 LEU 12 HB3 -0.08 -0.08 -0.07 -0.04 1.64 1.37 2gjiA9 LEU 12 HG 0.05 0.23 0.09 -0.04 1.64 1.96 2gjiA9 LEU 12 HD13 0.34 -0.03 -0.25 -0.04 0.93 0.95 2gjiA9 LEU 12 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.87 2gjiA9 VAL 13 H -0.05 0.50 0.30 -0.55 8.24 8.44 2gjiA9 VAL 13 HA -0.04 0.22 1.02 -0.75 4.13 4.58 2gjiA9 VAL 13 HB -0.04 -0.01 0.16 -0.04 2.12 2.19 2gjiA9 VAL 13 HG13 -0.03 0.04 0.01 -0.04 0.97 0.96 2gjiA9 VAL 13 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 2gjiA9 GLY 14 H -0.06 0.21 0.02 -0.55 8.43 8.05 2gjiA9 GLY 14 HA2 -0.05 0.21 0.51 -0.51 4.01 4.17 2gjiA9 GLY 14 HA3 -0.09 -0.09 0.29 -0.51 4.01 3.60 2gjiA9 ASP 15 H -0.06 0.11 0.03 -0.55 8.40 7.93 2gjiA9 ASP 15 HA -0.01 0.27 0.86 -0.75 4.63 4.99 2gjiA9 ASP 15 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.62 2gjiA9 ASP 15 HB3 -0.01 0.07 0.14 -0.04 2.70 2.86 2gjiA9 ASP 16 H -0.06 -0.00 -0.16 -0.55 8.40 7.64 2gjiA9 ASP 16 HA -0.07 0.00 0.30 -0.75 4.63 4.11 2gjiA9 ASP 16 HB2 0.03 0.18 -0.09 -0.04 2.71 2.79 2gjiA9 ASP 16 HB3 0.08 -0.00 0.09 -0.04 2.70 2.83 2gjiA9 THR 17 H -0.10 0.04 0.02 -0.55 8.28 7.69 2gjiA9 THR 17 HA 0.00 0.31 0.89 -0.75 4.39 4.83 2gjiA9 THR 17 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 2gjiA9 THR 17 HG23 -0.01 0.07 -0.19 -0.04 1.22 1.05 2gjiA9 SER 18 H 0.01 0.29 0.17 -0.55 8.46 8.38 2gjiA9 SER 18 HA 0.02 0.12 0.41 -0.75 4.49 4.29 2gjiA9 SER 18 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2gjiA9 SER 18 HB3 0.02 0.05 0.11 -0.04 3.93 4.06 2gjiA9 ARG 19 H 0.02 0.10 -0.29 -0.55 8.46 7.74 2gjiA9 ARG 19 HA 0.01 0.13 0.48 -0.75 4.34 4.22 2gjiA9 ARG 19 HB2 0.03 0.02 0.00 -0.04 1.90 1.91 2gjiA9 ARG 19 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 2gjiA9 ARG 19 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 2gjiA9 ARG 19 HG3 0.02 -0.08 -0.01 -0.04 1.67 1.56 2gjiA9 ARG 19 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2gjiA9 ARG 19 HD3 0.02 0.08 0.02 -0.04 3.22 3.30 2gjiA9 TYR 20 H 0.09 0.36 -0.61 -0.55 8.29 7.57 2gjiA9 TYR 20 HA -0.04 0.06 0.30 -0.75 4.56 4.12 2gjiA9 TYR 20 HB2 -0.14 -0.13 0.08 -0.04 3.06 2.83 2gjiA9 TYR 20 HB3 -0.22 0.19 0.09 -0.04 2.98 3.00 2gjiA9 TYR 20 HD2 -0.35 0.01 -0.09 -0.04 7.15 6.69 2gjiA9 TYR 20 HE2 -0.10 0.01 -0.14 -0.04 6.85 6.58 2gjiA9 GLU 21 H -0.06 0.26 -0.27 -0.55 8.60 7.98 2gjiA9 GLU 21 HA -0.36 0.07 0.34 -0.75 4.29 3.57 2gjiA9 GLU 21 HB2 -0.05 0.08 0.06 -0.04 2.09 2.13 2gjiA9 GLU 21 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.89 2gjiA9 GLU 21 HG2 -0.10 -0.02 -0.05 -0.04 2.34 2.13 2gjiA9 GLU 21 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.23 2gjiA9 GLU 22 H -0.04 0.14 -0.26 -0.55 8.60 7.89 2gjiA9 GLU 22 HA -0.02 0.09 0.37 -0.75 4.29 3.98 2gjiA9 GLU 22 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 2gjiA9 GLU 22 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2gjiA9 GLU 22 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 2gjiA9 GLU 22 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 2gjiA9 VAL 23 H -0.00 0.70 -0.11 -0.55 8.24 8.28 2gjiA9 VAL 23 HA 0.06 0.04 0.33 -0.75 4.13 3.81 2gjiA9 VAL 23 HB 0.07 0.05 0.06 -0.04 2.12 2.26 2gjiA9 VAL 23 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 2gjiA9 VAL 23 HG23 0.06 -0.04 -0.08 -0.04 0.95 0.84 2gjiA9 MET 24 H -0.08 0.44 -0.32 -0.55 8.47 7.95 2gjiA9 MET 24 HA 0.20 0.02 0.45 -0.75 4.52 4.44 2gjiA9 MET 24 HB2 -0.32 0.13 0.10 -0.04 2.15 2.01 2gjiA9 MET 24 HB3 -0.07 -0.02 -0.12 -0.04 2.03 1.78 2gjiA9 MET 24 HG2 -0.07 -0.01 -0.05 -0.04 2.63 2.46 2gjiA9 MET 24 HG3 -0.35 -0.06 -0.08 -0.04 2.56 2.03 2gjiA9 MET 24 HE3 0.18 -0.01 -0.11 -0.04 2.10 2.13 2gjiA9 LYS 25 H -0.02 0.47 -0.23 -0.55 8.42 8.09 2gjiA9 LYS 25 HA 0.04 0.08 0.30 -0.75 4.32 3.99 2gjiA9 LYS 25 HB2 -0.01 0.09 0.20 -0.04 1.87 2.11 2gjiA9 LYS 25 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 2gjiA9 LYS 25 HG2 -0.01 -0.09 -0.06 -0.04 1.46 1.26 2gjiA9 LYS 25 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 2gjiA9 LYS 25 HD2 -0.02 -0.01 -0.17 -0.04 1.69 1.45 2gjiA9 LYS 25 HD3 -0.05 0.08 -0.05 -0.04 1.68 1.61 2gjiA9 LYS 25 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2gjiA9 LYS 25 HE3 -0.01 0.09 -0.15 -0.04 2.99 2.88 2gjiA9 THR 26 H 0.06 0.38 -0.44 -0.55 8.28 7.73 2gjiA9 THR 26 HA -0.01 -0.01 0.29 -0.75 4.39 3.91 2gjiA9 THR 26 HB -0.05 -0.10 0.07 -0.04 4.32 4.20 2gjiA9 THR 26 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 2gjiA9 PHE 27 H 0.24 0.39 -0.71 -0.55 8.34 7.70 2gjiA9 PHE 27 HA -0.06 0.02 0.72 -0.75 4.62 4.55 2gjiA9 PHE 27 HB2 0.20 0.24 0.18 -0.04 3.15 3.73 2gjiA9 PHE 27 HB3 0.07 -0.25 0.06 -0.04 3.06 2.90 2gjiA9 PHE 27 HD2 -0.19 -0.00 0.02 -0.04 7.28 7.07 2gjiA9 PHE 27 HE2 -0.23 0.01 0.04 -0.04 7.38 7.16 2gjiA9 PHE 27 HZ -0.16 -0.05 0.05 -0.04 7.32 7.12 2gjiA9 ASP 28 H -0.04 0.18 0.21 -0.55 8.40 8.19 2gjiA9 ASP 28 HA 0.04 0.19 0.33 -0.75 4.63 4.44 2gjiA9 ASP 28 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 2gjiA9 ASP 28 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 2gjiA9 THR 29 H 0.18 -0.02 -0.45 -0.55 8.28 7.44 2gjiA9 THR 29 HA 0.11 0.04 0.34 -0.75 4.39 4.13 2gjiA9 THR 29 HB 0.35 0.04 -0.15 -0.04 4.32 4.51 2gjiA9 THR 29 HG23 0.18 -0.03 -0.24 -0.04 1.22 1.09 2gjiA9 VAL 30 H 0.25 0.38 -0.33 -0.55 8.24 8.00 2gjiA9 VAL 30 HA 0.10 -0.11 0.38 -0.75 4.13 3.75 2gjiA9 VAL 30 HB 0.16 0.34 0.08 -0.04 2.12 2.66 2gjiA9 VAL 30 HG13 -0.00 -0.06 -0.37 -0.04 0.97 0.50 2gjiA9 VAL 30 HG23 0.34 -0.09 -0.00 -0.04 0.95 1.16 2gjiA9 GLU 31 H 0.01 0.42 0.35 -0.55 8.60 8.84 2gjiA9 GLU 31 HA 0.02 0.18 0.77 -0.75 4.29 4.51 2gjiA9 GLU 31 HB2 0.02 -0.09 -0.21 -0.04 2.09 1.77 2gjiA9 GLU 31 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 2gjiA9 GLU 31 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 2gjiA9 GLU 31 HG3 0.01 0.02 0.04 -0.04 2.34 2.38 2gjiA9 ALA 32 H -0.02 0.37 0.30 -0.55 8.40 8.51 2gjiA9 ALA 32 HA -0.01 0.13 0.49 -0.75 4.34 4.19 2gjiA9 ALA 32 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.29 2gjiA9 VAL 33 H -0.00 0.24 0.19 -0.55 8.24 8.12 2gjiA9 VAL 33 HA 0.00 0.22 1.03 -0.75 4.13 4.62 2gjiA9 VAL 33 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 2gjiA9 VAL 33 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 2gjiA9 VAL 33 HG23 -0.16 0.01 -0.25 -0.04 0.95 0.50 2gjiA9 ARG 34 H 0.12 0.44 0.24 -0.55 8.46 8.70 2gjiA9 ARG 34 HA 0.07 0.12 0.84 -0.75 4.34 4.62 2gjiA9 ARG 34 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2gjiA9 ARG 34 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 2gjiA9 ARG 34 HG2 0.01 0.01 -0.43 -0.04 1.67 1.22 2gjiA9 ARG 34 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2gjiA9 ARG 34 HD2 0.01 -0.04 0.12 -0.04 3.22 3.27 2gjiA9 ARG 34 HD3 0.03 0.15 0.19 -0.04 3.22 3.54 2gjiA9 LYS 35 H 0.00 0.16 0.16 -0.55 8.42 8.18 2gjiA9 LYS 35 HA -0.86 0.12 0.80 -0.75 4.32 3.62 2gjiA9 LYS 35 HB2 -0.61 0.12 0.06 -0.04 1.87 1.40 2gjiA9 LYS 35 HB3 -0.10 -0.04 0.08 -0.04 1.79 1.69 2gjiA9 LYS 35 HG2 -0.03 0.01 0.01 -0.04 1.46 1.40 2gjiA9 LYS 35 HG3 -0.09 -0.08 0.08 -0.04 1.46 1.33 2gjiA9 LYS 35 HD2 -0.07 -0.04 -0.20 -0.04 1.69 1.34 2gjiA9 LYS 35 HD3 -0.17 0.09 -0.75 -0.04 1.68 0.80 2gjiA9 LYS 35 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 2gjiA9 LYS 35 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 2gjiA9 SER 36 H -0.45 0.73 0.37 -0.55 8.46 8.56 2gjiA9 SER 36 HA -0.11 0.02 0.60 -0.75 4.49 4.26 2gjiA9 SER 36 HB2 -0.13 0.23 0.27 -0.04 3.95 4.28 2gjiA9 SER 36 HB3 -0.08 -0.11 0.06 -0.04 3.93 3.76 2gjiA9 ASP 37 H -0.07 0.21 0.19 -0.55 8.40 8.18 2gjiA9 ASP 37 HA -0.06 0.10 0.27 -0.75 4.63 4.18 2gjiA9 ASP 37 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.66 2gjiA9 ASP 37 HB3 -0.03 0.03 0.04 -0.04 2.70 2.69 2gjiA9 LEU 38 H -0.05 -0.02 -0.31 -0.55 8.37 7.44 2gjiA9 LEU 38 HA -0.03 0.11 0.43 -0.75 4.35 4.11 2gjiA9 LEU 38 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 2gjiA9 LEU 38 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 2gjiA9 LEU 38 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 2gjiA9 LEU 38 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 2gjiA9 LEU 38 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 2gjiA9 ASP 39 H -0.06 0.07 -0.24 -0.55 8.40 7.62 2gjiA9 ASP 39 HA -0.04 0.18 0.89 -0.75 4.63 4.91 2gjiA9 ASP 39 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 2gjiA9 ASP 39 HB3 -0.04 -0.09 -0.10 -0.04 2.70 2.43 2gjiA9 ASP 40 H -0.04 0.21 0.09 -0.55 8.40 8.11 2gjiA9 ASP 40 HA -0.09 0.17 0.44 -0.75 4.63 4.40 2gjiA9 ASP 40 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.71 2gjiA9 ASP 40 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 2gjiA9 ARG 41 H -0.03 0.04 -0.35 -0.55 8.46 7.57 2gjiA9 ARG 41 HA 0.04 0.11 0.63 -0.75 4.34 4.37 2gjiA9 ARG 41 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2gjiA9 ARG 41 HB3 -0.00 0.08 0.15 -0.04 1.80 1.98 2gjiA9 ARG 41 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.51 2gjiA9 ARG 41 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 2gjiA9 ARG 41 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.07 2gjiA9 ARG 41 HD3 0.02 -0.02 -0.37 -0.04 3.22 2.81 2gjiA9 VAL 42 H -0.09 0.38 -0.65 -0.55 8.24 7.33 2gjiA9 VAL 42 HA 0.01 0.28 0.92 -0.75 4.13 4.58 2gjiA9 VAL 42 HB -0.08 0.04 0.11 -0.04 2.12 2.14 2gjiA9 VAL 42 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 2gjiA9 VAL 42 HG23 -0.03 -0.04 -0.29 -0.04 0.95 0.55 2gjiA9 TYR 43 H 0.09 0.53 0.35 -0.55 8.29 8.70 2gjiA9 TYR 43 HA 0.02 0.19 1.08 -0.75 4.56 5.09 2gjiA9 TYR 43 HB2 -0.20 -0.02 0.03 -0.04 3.06 2.83 2gjiA9 TYR 43 HB3 0.28 0.01 -0.09 -0.04 2.98 3.14 2gjiA9 TYR 43 HD2 0.01 -0.05 -0.36 -0.04 7.15 6.71 2gjiA9 TYR 43 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 2gjiA9 MET 44 H 0.08 0.80 0.34 -0.55 8.47 9.15 2gjiA9 MET 44 HA 0.02 0.20 1.08 -0.75 4.52 5.06 2gjiA9 MET 44 HB2 -0.03 0.04 -0.07 -0.04 2.15 2.04 2gjiA9 MET 44 HB3 -0.01 -0.04 -0.05 -0.04 2.03 1.89 2gjiA9 MET 44 HG2 -0.00 0.19 0.11 -0.04 2.63 2.89 2gjiA9 MET 44 HG3 -0.01 -0.05 0.06 -0.04 2.56 2.52 2gjiA9 MET 44 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.90 2gjiA9 VAL 45 H -0.18 0.80 0.42 -0.55 8.24 8.74 2gjiA9 VAL 45 HA -0.12 0.15 0.94 -0.75 4.13 4.34 2gjiA9 VAL 45 HB -1.08 0.00 0.18 -0.04 2.12 1.17 2gjiA9 VAL 45 HG13 -0.28 0.03 -0.13 -0.04 0.97 0.54 2gjiA9 VAL 45 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 2gjiA9 CYS 46 H -0.11 0.73 0.34 -0.55 8.50 8.91 2gjiA9 CYS 46 HA -0.12 0.05 0.90 -0.75 4.58 4.66 2gjiA9 CYS 46 HB2 -0.05 0.01 -0.01 -0.04 2.97 2.87 2gjiA9 CYS 46 HB3 -0.04 -0.06 0.16 -0.04 2.97 2.98 2gjiA9 LEU 47 H -0.09 0.08 0.13 -0.55 8.37 7.95 2gjiA9 LEU 47 HA 0.04 0.17 0.62 -0.75 4.35 4.42 2gjiA9 LEU 47 HB2 0.05 -0.09 -0.11 -0.04 1.64 1.45 2gjiA9 LEU 47 HB3 0.12 0.08 -0.04 -0.04 1.64 1.76 2gjiA9 LEU 47 HG -0.12 -0.05 -0.17 -0.04 1.64 1.27 2gjiA9 LEU 47 HD13 0.35 -0.02 -0.15 -0.04 0.93 1.07 2gjiA9 LEU 47 HD23 0.36 -0.00 -0.31 -0.04 0.89 0.90 2gjiA9 LYS 48 H 0.07 0.70 0.25 -0.55 8.42 8.89 2gjiA9 LYS 48 HA 0.02 0.03 0.49 -0.75 4.32 4.11 2gjiA9 LYS 48 HB2 0.05 0.06 0.09 -0.04 1.87 2.04 2gjiA9 LYS 48 HB3 0.03 0.02 -0.14 -0.04 1.79 1.66 2gjiA9 LYS 48 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 2gjiA9 LYS 48 HG3 0.03 0.01 -0.09 -0.04 1.46 1.37 2gjiA9 LYS 48 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 2gjiA9 LYS 48 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 2gjiA9 LYS 48 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2gjiA9 LYS 48 HE3 0.04 0.38 -0.04 -0.04 2.99 3.33 2gjiA9 GLN 49 H 0.02 0.13 0.16 -0.55 8.47 8.23 2gjiA9 GLN 49 HA 0.02 0.01 0.43 -0.75 4.36 4.07 2gjiA9 GLN 49 HB2 0.01 0.00 0.19 -0.04 2.15 2.31 2gjiA9 GLN 49 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2gjiA9 GLN 49 HG2 0.01 0.01 0.07 -0.04 2.40 2.45 2gjiA9 GLN 49 HG3 0.01 0.00 0.14 -0.04 2.39 2.50 2gjiA9 GLN 49 HE21 0.01 0.00 0.06 -0.04 6.97 6.99 2gjiA9 GLN 49 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2gjiA9 GLY 50 H 0.03 0.17 0.29 -0.55 8.43 8.37 2gjiA9 GLY 50 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 2gjiA9 GLY 50 HA3 0.02 0.18 0.86 -0.51 4.01 4.56 2gjiA9 SER 51 H 0.04 0.40 0.13 -0.55 8.46 8.49 2gjiA9 SER 51 HA 0.04 0.18 0.87 -0.75 4.49 4.83 2gjiA9 SER 51 HB2 0.07 0.09 0.06 -0.04 3.95 4.13 2gjiA9 SER 51 HB3 0.07 -0.13 0.05 -0.04 3.93 3.88 2gjiA9 THR 52 H 0.06 0.18 0.09 -0.55 8.28 8.06 2gjiA9 THR 52 HA 0.09 0.20 0.86 -0.75 4.39 4.79 2gjiA9 THR 52 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 2gjiA9 THR 52 HG23 0.03 0.01 -0.27 -0.04 1.22 0.95 2gjiA9 PHE 53 H 0.24 0.40 0.16 -0.55 8.34 8.58 2gjiA9 PHE 53 HA 0.05 0.04 0.62 -0.75 4.62 4.59 2gjiA9 PHE 53 HB2 0.19 -0.01 0.05 -0.04 3.15 3.33 2gjiA9 PHE 53 HB3 0.01 0.03 0.21 -0.04 3.06 3.28 2gjiA9 PHE 53 HD2 -0.08 -0.02 -0.30 -0.04 7.28 6.84 2gjiA9 PHE 53 HE2 -0.39 0.01 -0.10 -0.04 7.38 6.87 2gjiA9 PHE 53 HZ -1.03 0.01 -0.06 -0.04 7.32 6.20 2gjiA9 VAL 54 H -0.04 0.27 0.30 -0.55 8.24 8.22 2gjiA9 VAL 54 HA 0.05 0.17 1.00 -0.75 4.13 4.59 2gjiA9 VAL 54 HB 0.02 0.02 0.08 -0.04 2.12 2.20 2gjiA9 VAL 54 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.72 2gjiA9 VAL 54 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 2gjiA9 LEU 55 H 0.08 0.34 0.10 -0.55 8.37 8.34 2gjiA9 LEU 55 HA 0.15 0.18 1.02 -0.75 4.35 4.95 2gjiA9 LEU 55 HB2 0.18 -0.03 0.30 -0.04 1.64 2.05 2gjiA9 LEU 55 HB3 0.14 -0.25 0.12 -0.04 1.64 1.62 2gjiA9 LEU 55 HG 0.33 0.09 -0.30 -0.04 1.64 1.72 2gjiA9 LEU 55 HD13 0.12 -0.04 -0.19 -0.04 0.93 0.79 2gjiA9 LEU 55 HD23 0.25 0.03 -0.00 -0.04 0.89 1.13 2gjiA9 ASN 56 H 0.09 0.25 0.10 -0.55 8.53 8.43 2gjiA9 ASN 56 HA 0.04 0.10 0.42 -0.75 4.76 4.57 2gjiA9 ASN 56 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 2gjiA9 ASN 56 HB3 0.03 0.06 0.06 -0.04 2.79 2.90 2gjiA9 ASN 56 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 2gjiA9 ASN 56 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2gjiA9 GLY 57 H 0.07 -0.01 -0.07 -0.55 8.43 7.88 2gjiA9 GLY 57 HA2 0.04 0.26 0.72 -0.51 4.01 4.52 2gjiA9 GLY 57 HA3 0.05 -0.05 0.26 -0.51 4.01 3.76 2gjiA9 GLY 58 H 0.09 -0.07 -0.29 -0.55 8.43 7.62 2gjiA9 GLY 58 HA2 0.11 0.02 0.14 -0.51 4.01 3.76 2gjiA9 GLY 58 HA3 0.05 0.17 0.58 -0.51 4.01 4.31 2gjiA9 ILE 59 H -0.01 0.27 0.12 -0.55 8.25 8.09 2gjiA9 ILE 59 HA -0.04 0.12 0.51 -0.75 4.18 4.03 2gjiA9 ILE 59 HB -0.08 0.05 0.08 -0.04 1.89 1.90 2gjiA9 ILE 59 HG12 -0.17 -0.05 0.07 -0.04 1.49 1.30 2gjiA9 ILE 59 HG13 -0.29 0.07 0.09 -0.04 1.21 1.03 2gjiA9 ILE 59 HG23 -0.10 -0.00 0.07 -0.04 0.93 0.86 2gjiA9 ILE 59 HD13 -0.43 0.00 -0.09 -0.04 0.88 0.32 2gjiA9 GLU 60 H 0.00 0.13 -0.15 -0.55 8.60 8.04 2gjiA9 GLU 60 HA 0.00 0.14 0.39 -0.75 4.29 4.07 2gjiA9 GLU 60 HB2 0.02 0.04 -0.00 -0.04 2.09 2.11 2gjiA9 GLU 60 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2gjiA9 GLU 60 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 2gjiA9 GLU 60 HG3 0.01 -0.01 0.11 -0.04 2.34 2.40 2gjiA9 GLU 61 H 0.04 0.13 -0.48 -0.55 8.60 7.74 2gjiA9 GLU 61 HA 0.04 0.12 0.38 -0.75 4.29 4.07 2gjiA9 GLU 61 HB2 0.06 0.05 -0.03 -0.04 2.09 2.14 2gjiA9 GLU 61 HB3 0.04 0.03 -0.00 -0.04 1.99 2.03 2gjiA9 GLU 61 HG2 0.06 -0.10 -0.32 -0.04 2.34 1.94 2gjiA9 GLU 61 HG3 0.09 0.14 -0.08 -0.04 2.34 2.45 2gjiA9 LEU 62 H 0.06 0.17 -0.46 -0.55 8.37 7.59 2gjiA9 LEU 62 HA 0.12 0.07 0.41 -0.75 4.35 4.19 2gjiA9 LEU 62 HB2 0.08 0.06 0.10 -0.04 1.64 1.83 2gjiA9 LEU 62 HB3 0.03 0.14 -0.01 -0.04 1.64 1.76 2gjiA9 LEU 62 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 2gjiA9 LEU 62 HD13 0.26 -0.00 -0.04 -0.04 0.93 1.10 2gjiA9 LEU 62 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 2gjiA9 ARG 63 H 0.02 0.50 -0.23 -0.55 8.46 8.19 2gjiA9 ARG 63 HA 0.02 0.07 0.45 -0.75 4.34 4.12 2gjiA9 ARG 63 HB2 0.01 0.07 0.13 -0.04 1.90 2.06 2gjiA9 ARG 63 HB3 0.00 -0.17 -0.27 -0.04 1.80 1.33 2gjiA9 ARG 63 HG2 -0.02 0.03 0.16 -0.04 1.67 1.81 2gjiA9 ARG 63 HG3 -0.01 -0.00 0.11 -0.04 1.67 1.72 2gjiA9 ARG 63 HD2 -0.02 -0.11 -0.24 -0.04 3.22 2.81 2gjiA9 ARG 63 HD3 -0.01 -0.15 0.07 -0.04 3.22 3.08 2gjiA9 LEU 64 H 0.03 0.38 -0.30 -0.55 8.37 7.92 2gjiA9 LEU 64 HA 0.02 0.01 0.33 -0.75 4.35 3.95 2gjiA9 LEU 64 HB2 0.03 0.11 0.08 -0.04 1.64 1.81 2gjiA9 LEU 64 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.60 2gjiA9 LEU 64 HG 0.02 0.14 0.05 -0.04 1.64 1.80 2gjiA9 LEU 64 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2gjiA9 LEU 64 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2gjiA9 LEU 65 H 0.05 0.28 -0.44 -0.55 8.37 7.71 2gjiA9 LEU 65 HA 0.04 0.03 0.33 -0.75 4.35 4.00 2gjiA9 LEU 65 HB2 0.08 0.19 0.20 -0.04 1.64 2.07 2gjiA9 LEU 65 HB3 0.08 -0.03 0.01 -0.04 1.64 1.65 2gjiA9 LEU 65 HG 0.07 0.04 0.03 -0.04 1.64 1.73 2gjiA9 LEU 65 HD13 0.14 -0.02 -0.01 -0.04 0.93 1.00 2gjiA9 LEU 65 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2gjiA9 THR 66 H 0.06 0.32 -0.05 -0.55 8.28 8.05 2gjiA9 THR 66 HA 0.04 0.05 0.40 -0.75 4.39 4.12 2gjiA9 THR 66 HB 0.07 -0.03 0.01 -0.04 4.32 4.33 2gjiA9 THR 66 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 2gjiA9 GLY 67 H 0.03 0.26 -0.51 -0.55 8.43 7.66 2gjiA9 GLY 67 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2gjiA9 GLY 67 HA3 0.01 0.10 0.64 -0.51 4.01 4.25 2gjiA9 ASP 68 H 0.01 0.66 0.09 -0.55 8.40 8.62 2gjiA9 ASP 68 HA -0.00 0.11 0.70 -0.75 4.63 4.68 2gjiA9 ASP 68 HB2 0.00 0.11 -0.36 -0.04 2.71 2.42 2gjiA9 ASP 68 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2gjiA9 SER 69 H -0.00 0.22 0.08 -0.55 8.46 8.21 2gjiA9 SER 69 HA -0.01 0.12 0.44 -0.75 4.49 4.28 2gjiA9 SER 69 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2gjiA9 SER 69 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2gjiA9 THR 70 H -0.01 -0.01 -0.23 -0.55 8.28 7.48 2gjiA9 THR 70 HA -0.02 0.10 0.34 -0.75 4.39 4.04 2gjiA9 THR 70 HB -0.02 0.06 0.00 -0.04 4.32 4.32 2gjiA9 THR 70 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.15 2gjiA9 LEU 71 H -0.02 0.08 -0.57 -0.55 8.37 7.31 2gjiA9 LEU 71 HA -0.04 0.17 0.46 -0.75 4.35 4.19 2gjiA9 LEU 71 HB2 -0.01 -0.10 0.09 -0.04 1.64 1.58 2gjiA9 LEU 71 HB3 -0.01 0.07 0.12 -0.04 1.64 1.78 2gjiA9 LEU 71 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 2gjiA9 LEU 71 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 2gjiA9 LEU 71 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 2gjiA9 GLU 72 H -0.06 0.34 0.48 -0.55 8.60 8.81 2gjiA9 GLU 72 HA -0.12 0.16 0.97 -0.75 4.29 4.55 2gjiA9 GLU 72 HB2 -0.06 -0.06 0.11 -0.04 2.09 2.03 2gjiA9 GLU 72 HB3 -0.10 -0.04 0.10 -0.04 1.99 1.91 2gjiA9 GLU 72 HG2 -0.06 0.11 -0.39 -0.04 2.34 1.96 2gjiA9 GLU 72 HG3 -0.05 0.14 0.04 -0.04 2.34 2.43 2gjiA9 ILE 73 H -0.25 0.20 0.20 -0.55 8.25 7.85 2gjiA9 ILE 73 HA -0.08 0.35 1.15 -0.75 4.18 4.84 2gjiA9 ILE 73 HB -0.76 -0.06 0.07 -0.04 1.89 1.10 2gjiA9 ILE 73 HG12 -0.15 0.08 -0.15 -0.04 1.49 1.23 2gjiA9 ILE 73 HG13 -0.23 -0.08 -0.38 -0.04 1.21 0.48 2gjiA9 ILE 73 HG23 -0.25 0.02 -0.14 -0.04 0.93 0.51 2gjiA9 ILE 73 HD13 -0.37 -0.01 -0.13 -0.04 0.88 0.33 2gjiA9 GLN 74 H 0.03 0.76 0.34 -0.55 8.47 9.05 2gjiA9 GLN 74 HA 0.01 0.22 0.95 -0.75 4.36 4.79 2gjiA9 GLN 74 HB2 0.03 -0.08 -0.06 -0.04 2.15 2.00 2gjiA9 GLN 74 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 2gjiA9 GLN 74 HG2 -0.05 0.10 -0.46 -0.04 2.40 1.96 2gjiA9 GLN 74 HG3 -0.02 -0.03 -0.29 -0.04 2.39 2.02 2gjiA9 GLN 74 HE21 0.00 -0.04 -0.11 -0.04 6.97 6.79 2gjiA9 GLN 74 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.58 2gjiA9 PRO 75 HA 0.15 0.10 0.52 -0.51 4.44 4.70 2gjiA9 PRO 75 HB2 0.06 0.06 -0.03 -0.04 2.28 2.34 2gjiA9 PRO 75 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 2gjiA9 PRO 75 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 2gjiA9 PRO 75 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 2gjiA9 PRO 75 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 2gjiA9 PRO 75 HD3 0.12 0.17 0.20 -0.04 3.65 4.10 2gjiA9 MET 76 H 0.13 0.31 0.30 -0.55 8.47 8.67 2gjiA9 MET 76 HA 0.04 -0.02 0.39 -0.75 4.52 4.18 2gjiA9 MET 76 HB2 0.03 -0.13 -0.22 -0.04 2.15 1.79 2gjiA9 MET 76 HB3 0.04 0.15 -0.24 -0.04 2.03 1.94 2gjiA9 MET 76 HG2 -0.02 -0.05 -0.20 -0.04 2.63 2.32 2gjiA9 MET 76 HG3 0.01 0.07 -0.50 -0.04 2.56 2.10 2gjiA9 MET 76 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.98 2gjiA9 ILE 77 H 0.02 0.09 0.16 -0.55 8.25 7.97 2gjiA9 ILE 77 HA 0.02 0.11 0.64 -0.75 4.18 4.20 2gjiA9 ILE 77 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 2gjiA9 ILE 77 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 2gjiA9 ILE 77 HG13 0.02 0.07 0.08 -0.04 1.21 1.34 2gjiA9 ILE 77 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2gjiA9 ILE 77 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 2gjiA9 VAL 78 H 0.01 0.12 0.14 -0.55 8.24 7.96 2gjiA9 VAL 78 HA 0.00 0.10 0.51 -0.75 4.13 3.99 2gjiA9 VAL 78 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 2gjiA9 VAL 78 HG13 0.00 0.07 -0.08 -0.04 0.97 0.92 2gjiA9 VAL 78 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2gjiA9 PRO 79 HA -0.00 0.04 0.38 -0.51 4.44 4.35 2gjiA9 PRO 79 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2gjiA9 PRO 79 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2gjiA9 PRO 79 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 2gjiA9 PRO 79 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2gjiA9 PRO 79 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 2gjiA9 PRO 79 HD3 -0.00 0.22 0.21 -0.04 3.65 4.03 2gjiA9 THR 80 H -0.00 0.11 0.12 -0.55 8.28 7.96 2gjiA9 THR 80 HA -0.00 -0.02 0.30 -0.75 4.39 3.92 2gjiA9 THR 80 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 2gjiA9 THR 80 HG23 -0.00 0.03 -0.28 -0.04 1.22 0.93 2gjiA9 THR 81 H 0.00 0.01 -0.43 -0.55 8.28 7.32 2gjiA9 THR 81 HA 0.00 0.14 0.29 -0.75 4.39 4.07 2gjiA9 THR 81 HB 0.00 -0.11 0.03 -0.04 4.32 4.19 2gjiA9 THR 81 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2gjiA9 GLU 82 H 0.00 0.00 -0.28 -0.55 8.60 7.78 2gjiA9 GLU 82 HA 0.00 0.09 0.15 -0.75 4.29 3.77 2gjiA9 GLU 82 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 2gjiA9 GLU 82 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2gjiA9 GLU 82 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2gjiA9 GLU 82 HG3 0.00 -0.08 0.00 -0.04 2.34 2.22