============================================================================= 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 -2.577 9.293 -7.735 -99.200 -91.000 PHE 10 1.000 -5.198 15.868 -6.849 -99.200 -91.000 TYR 20 0.840 -15.668 19.995 -2.221 -99.200 -91.000 PHE 27 1.000 -1.448 15.987 1.102 -99.200 -91.000 TYR 43 0.840 -16.831 18.569 -6.102 -99.200 -91.000 PHE 53 1.000 -2.936 15.802 -2.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjiA2 MET 1 H 0.01 0.00 0.06 -0.55 8.47 8.00 2gjiA2 MET 1 HA 0.02 -0.07 0.24 -0.75 4.52 3.96 2gjiA2 MET 1 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 2gjiA2 MET 1 HB3 0.02 0.00 0.02 -0.04 2.03 2.03 2gjiA2 MET 1 HG2 0.01 -0.00 0.06 -0.04 2.63 2.66 2gjiA2 MET 1 HG3 0.01 -0.00 0.07 -0.04 2.56 2.60 2gjiA2 MET 1 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 2gjiA2 ALA 2 H 0.03 0.20 0.03 -0.55 8.40 8.11 2gjiA2 ALA 2 HA 0.03 0.26 0.96 -0.75 4.34 4.84 2gjiA2 ALA 2 HB3 0.03 -0.01 0.16 -0.04 1.41 1.55 2gjiA2 THR 3 H 0.04 0.16 -0.25 -0.55 8.28 7.68 2gjiA2 THR 3 HA 0.07 -0.01 0.20 -0.75 4.39 3.90 2gjiA2 THR 3 HB 0.04 -0.04 -0.03 -0.04 4.32 4.25 2gjiA2 THR 3 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.18 2gjiA2 PHE 4 H 0.13 0.27 0.24 -0.55 8.34 8.43 2gjiA2 PHE 4 HA -0.03 0.16 0.77 -0.75 4.62 4.76 2gjiA2 PHE 4 HB2 -0.06 0.07 -0.14 -0.04 3.15 2.98 2gjiA2 PHE 4 HB3 -0.09 -0.08 0.06 -0.04 3.06 2.92 2gjiA2 PHE 4 HD2 -0.16 0.01 -0.14 -0.04 7.28 6.95 2gjiA2 PHE 4 HE2 -0.21 0.00 -0.09 -0.04 7.38 7.04 2gjiA2 PHE 4 HZ -0.10 -0.04 -0.18 -0.04 7.32 6.97 2gjiA2 GLN 5 H -0.43 0.25 0.14 -0.55 8.47 7.88 2gjiA2 GLN 5 HA 0.00 0.29 1.10 -0.75 4.36 5.00 2gjiA2 GLN 5 HB2 -0.02 -0.06 -0.08 -0.04 2.15 1.94 2gjiA2 GLN 5 HB3 -0.11 0.02 0.04 -0.04 2.02 1.93 2gjiA2 GLN 5 HG2 0.00 0.01 -0.23 -0.04 2.40 2.15 2gjiA2 GLN 5 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.21 2gjiA2 GLN 5 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.82 2gjiA2 GLN 5 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.56 2gjiA2 THR 6 H 0.04 0.51 0.10 -0.55 8.28 8.38 2gjiA2 THR 6 HA -0.06 0.10 0.76 -0.75 4.39 4.43 2gjiA2 THR 6 HB -0.05 0.04 -0.16 -0.04 4.32 4.11 2gjiA2 THR 6 HG23 0.02 0.03 0.05 -0.04 1.22 1.28 2gjiA2 ASP 7 H 0.02 0.19 0.05 -0.55 8.40 8.12 2gjiA2 ASP 7 HA 0.09 0.13 0.79 -0.75 4.63 4.89 2gjiA2 ASP 7 HB2 0.04 0.08 0.21 -0.04 2.71 3.00 2gjiA2 ASP 7 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 2gjiA2 ALA 8 H 0.16 0.31 -0.57 -0.55 8.40 7.75 2gjiA2 ALA 8 HA 0.07 0.09 0.41 -0.75 4.34 4.16 2gjiA2 ALA 8 HB3 0.06 0.02 -0.08 -0.04 1.41 1.36 2gjiA2 ASP 9 H 0.03 0.11 0.20 -0.55 8.40 8.19 2gjiA2 ASP 9 HA -0.18 0.05 0.55 -0.75 4.63 4.30 2gjiA2 ASP 9 HB2 -0.11 0.13 0.13 -0.04 2.71 2.82 2gjiA2 ASP 9 HB3 -0.06 -0.14 0.30 -0.04 2.70 2.76 2gjiA2 PHE 10 H -0.57 0.46 0.43 -0.55 8.34 8.10 2gjiA2 PHE 10 HA 0.00 -0.15 0.84 -0.75 4.62 4.56 2gjiA2 PHE 10 HB2 -0.03 0.14 0.14 -0.04 3.15 3.36 2gjiA2 PHE 10 HB3 0.03 0.08 -0.08 -0.04 3.06 3.05 2gjiA2 PHE 10 HD2 -0.10 0.22 -0.21 -0.04 7.28 7.14 2gjiA2 PHE 10 HE2 -0.32 -0.03 -0.09 -0.04 7.38 6.90 2gjiA2 PHE 10 HZ -1.31 -0.02 -0.09 -0.04 7.32 5.87 2gjiA2 LEU 11 H 0.17 0.73 0.36 -0.55 8.37 9.09 2gjiA2 LEU 11 HA 0.04 0.29 1.16 -0.75 4.35 5.08 2gjiA2 LEU 11 HB2 0.05 0.01 0.01 -0.04 1.64 1.67 2gjiA2 LEU 11 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 2gjiA2 LEU 11 HG 0.02 -0.08 -0.15 -0.04 1.64 1.38 2gjiA2 LEU 11 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 2gjiA2 LEU 11 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.63 2gjiA2 LEU 12 H 0.08 0.58 0.43 -0.55 8.37 8.92 2gjiA2 LEU 12 HA 0.02 0.43 1.11 -0.75 4.35 5.15 2gjiA2 LEU 12 HB2 0.11 0.01 -0.13 -0.04 1.64 1.59 2gjiA2 LEU 12 HB3 0.10 -0.10 0.08 -0.04 1.64 1.68 2gjiA2 LEU 12 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 2gjiA2 LEU 12 HD13 -0.04 0.02 -0.11 -0.04 0.93 0.76 2gjiA2 LEU 12 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 2gjiA2 VAL 13 H -0.01 0.49 0.31 -0.55 8.24 8.48 2gjiA2 VAL 13 HA 0.03 0.34 1.14 -0.75 4.13 4.89 2gjiA2 VAL 13 HB -0.01 -0.04 0.17 -0.04 2.12 2.20 2gjiA2 VAL 13 HG13 -0.00 0.02 0.04 -0.04 0.97 0.99 2gjiA2 VAL 13 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2gjiA2 GLY 14 H 0.02 0.33 0.16 -0.55 8.43 8.39 2gjiA2 GLY 14 HA2 -0.00 0.33 0.42 -0.51 4.01 4.25 2gjiA2 GLY 14 HA3 -0.00 -0.11 0.29 -0.51 4.01 3.67 2gjiA2 ASP 15 H -0.00 0.11 0.05 -0.55 8.40 8.01 2gjiA2 ASP 15 HA 0.00 0.26 0.74 -0.75 4.63 4.88 2gjiA2 ASP 15 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 2gjiA2 ASP 15 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 2gjiA2 ASP 16 H -0.00 -0.01 -0.44 -0.55 8.40 7.41 2gjiA2 ASP 16 HA -0.07 0.02 0.23 -0.75 4.63 4.06 2gjiA2 ASP 16 HB2 0.07 0.03 -0.07 -0.04 2.71 2.69 2gjiA2 ASP 16 HB3 0.01 0.12 -0.08 -0.04 2.70 2.72 2gjiA2 THR 17 H -0.06 -0.03 -0.13 -0.55 8.28 7.50 2gjiA2 THR 17 HA -0.01 0.20 0.49 -0.75 4.39 4.32 2gjiA2 THR 17 HB 0.03 -0.16 -0.04 -0.04 4.32 4.11 2gjiA2 THR 17 HG23 0.00 0.06 -0.05 -0.04 1.22 1.19 2gjiA2 SER 18 H 0.03 0.25 0.20 -0.55 8.46 8.39 2gjiA2 SER 18 HA 0.15 0.15 0.43 -0.75 4.49 4.46 2gjiA2 SER 18 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 2gjiA2 SER 18 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 2gjiA2 ARG 19 H 0.06 0.08 -0.40 -0.55 8.46 7.66 2gjiA2 ARG 19 HA 0.01 0.15 0.58 -0.75 4.34 4.33 2gjiA2 ARG 19 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 2gjiA2 ARG 19 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 2gjiA2 ARG 19 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 2gjiA2 ARG 19 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2gjiA2 ARG 19 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2gjiA2 ARG 19 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 2gjiA2 TYR 20 H 0.28 0.43 -0.65 -0.55 8.29 7.80 2gjiA2 TYR 20 HA -0.07 0.03 0.29 -0.75 4.56 4.05 2gjiA2 TYR 20 HB2 -0.25 -0.02 -0.03 -0.04 3.06 2.72 2gjiA2 TYR 20 HB3 -0.25 0.18 0.06 -0.04 2.98 2.93 2gjiA2 TYR 20 HD2 -0.27 -0.00 -0.13 -0.04 7.15 6.71 2gjiA2 TYR 20 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.68 2gjiA2 GLU 21 H -0.70 0.23 -0.37 -0.55 8.60 7.20 2gjiA2 GLU 21 HA -0.53 0.10 0.39 -0.75 4.29 3.49 2gjiA2 GLU 21 HB2 -0.29 0.06 -0.04 -0.04 2.09 1.78 2gjiA2 GLU 21 HB3 -0.83 0.02 0.02 -0.04 1.99 1.16 2gjiA2 GLU 21 HG2 -0.25 -0.05 0.09 -0.04 2.34 2.09 2gjiA2 GLU 21 HG3 -0.15 0.03 -0.06 -0.04 2.34 2.12 2gjiA2 GLU 22 H -0.14 0.09 -0.19 -0.55 8.60 7.81 2gjiA2 GLU 22 HA -0.04 0.11 0.39 -0.75 4.29 3.99 2gjiA2 GLU 22 HB2 -0.04 -0.00 0.08 -0.04 2.09 2.09 2gjiA2 GLU 22 HB3 -0.02 0.03 0.13 -0.04 1.99 2.08 2gjiA2 GLU 22 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.26 2gjiA2 GLU 22 HG3 -0.00 0.03 -0.25 -0.04 2.34 2.08 2gjiA2 VAL 23 H -0.02 0.70 -0.07 -0.55 8.24 8.31 2gjiA2 VAL 23 HA 0.05 0.05 0.31 -0.75 4.13 3.79 2gjiA2 VAL 23 HB 0.04 0.01 0.03 -0.04 2.12 2.16 2gjiA2 VAL 23 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.90 2gjiA2 VAL 23 HG23 0.03 -0.05 -0.11 -0.04 0.95 0.78 2gjiA2 MET 24 H 0.01 0.36 -0.40 -0.55 8.47 7.88 2gjiA2 MET 24 HA 0.24 0.03 0.45 -0.75 4.52 4.48 2gjiA2 MET 24 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 2gjiA2 MET 24 HB3 0.10 -0.05 -0.06 -0.04 2.03 1.98 2gjiA2 MET 24 HG2 0.05 0.05 0.03 -0.04 2.63 2.72 2gjiA2 MET 24 HG3 0.04 -0.07 -0.06 -0.04 2.56 2.43 2gjiA2 MET 24 HE3 0.12 -0.00 -0.06 -0.04 2.10 2.11 2gjiA2 LYS 25 H 0.01 0.46 -0.24 -0.55 8.42 8.10 2gjiA2 LYS 25 HA 0.05 0.07 0.29 -0.75 4.32 3.98 2gjiA2 LYS 25 HB2 -0.02 0.10 0.23 -0.04 1.87 2.14 2gjiA2 LYS 25 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.63 2gjiA2 LYS 25 HG2 -0.02 -0.09 -0.04 -0.04 1.46 1.26 2gjiA2 LYS 25 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2gjiA2 LYS 25 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 2gjiA2 LYS 25 HD3 -0.08 -0.06 -0.08 -0.04 1.68 1.43 2gjiA2 LYS 25 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 2gjiA2 LYS 25 HE3 -0.03 -0.07 -0.12 -0.04 2.99 2.73 2gjiA2 THR 26 H 0.09 0.28 -0.74 -0.55 8.28 7.36 2gjiA2 THR 26 HA -0.00 -0.01 0.29 -0.75 4.39 3.91 2gjiA2 THR 26 HB -0.00 -0.11 0.07 -0.04 4.32 4.24 2gjiA2 THR 26 HG23 0.05 0.01 0.05 -0.04 1.22 1.29 2gjiA2 PHE 27 H 0.26 0.62 -0.53 -0.55 8.34 8.13 2gjiA2 PHE 27 HA -0.10 0.07 0.89 -0.75 4.62 4.72 2gjiA2 PHE 27 HB2 0.13 0.19 0.15 -0.04 3.15 3.57 2gjiA2 PHE 27 HB3 -0.14 -0.21 0.04 -0.04 3.06 2.70 2gjiA2 PHE 27 HD2 -0.30 -0.03 -0.01 -0.04 7.28 6.89 2gjiA2 PHE 27 HE2 -0.23 -0.06 0.09 -0.04 7.38 7.14 2gjiA2 PHE 27 HZ -0.19 0.02 0.19 -0.04 7.32 7.29 2gjiA2 ASP 28 H -0.09 0.19 0.15 -0.55 8.40 8.11 2gjiA2 ASP 28 HA 0.03 0.19 0.33 -0.75 4.63 4.43 2gjiA2 ASP 28 HB2 -0.02 -0.07 0.10 -0.04 2.71 2.67 2gjiA2 ASP 28 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2gjiA2 THR 29 H 0.16 0.00 -0.49 -0.55 8.28 7.40 2gjiA2 THR 29 HA 0.12 0.00 0.27 -0.75 4.39 4.03 2gjiA2 THR 29 HB 0.26 -0.04 -0.19 -0.04 4.32 4.31 2gjiA2 THR 29 HG23 0.14 -0.04 -0.18 -0.04 1.22 1.10 2gjiA2 VAL 30 H 0.24 0.53 -0.43 -0.55 8.24 8.02 2gjiA2 VAL 30 HA 0.12 -0.08 0.36 -0.75 4.13 3.77 2gjiA2 VAL 30 HB 0.15 0.23 0.03 -0.04 2.12 2.49 2gjiA2 VAL 30 HG13 0.04 -0.04 -0.33 -0.04 0.97 0.60 2gjiA2 VAL 30 HG23 0.36 -0.05 -0.04 -0.04 0.95 1.18 2gjiA2 GLU 31 H 0.04 0.43 0.45 -0.55 8.60 8.97 2gjiA2 GLU 31 HA 0.03 0.14 0.68 -0.75 4.29 4.39 2gjiA2 GLU 31 HB2 0.03 -0.11 0.03 -0.04 2.09 2.01 2gjiA2 GLU 31 HB3 0.01 0.15 -0.01 -0.04 1.99 2.10 2gjiA2 GLU 31 HG2 0.02 -0.08 -0.03 -0.04 2.34 2.20 2gjiA2 GLU 31 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.15 2gjiA2 ALA 32 H -0.00 0.39 0.26 -0.55 8.40 8.50 2gjiA2 ALA 32 HA 0.00 0.13 0.48 -0.75 4.34 4.20 2gjiA2 ALA 32 HB3 0.00 0.00 -0.08 -0.04 1.41 1.29 2gjiA2 VAL 33 H 0.02 0.24 0.19 -0.55 8.24 8.14 2gjiA2 VAL 33 HA 0.02 0.21 1.04 -0.75 4.13 4.65 2gjiA2 VAL 33 HB 0.06 -0.01 -0.03 -0.04 2.12 2.09 2gjiA2 VAL 33 HG13 0.28 0.00 -0.16 -0.04 0.97 1.04 2gjiA2 VAL 33 HG23 -0.04 0.05 -0.32 -0.04 0.95 0.60 2gjiA2 ARG 34 H 0.12 0.47 0.26 -0.55 8.46 8.76 2gjiA2 ARG 34 HA 0.09 0.09 0.83 -0.75 4.34 4.60 2gjiA2 ARG 34 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 2gjiA2 ARG 34 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 2gjiA2 ARG 34 HG2 0.02 0.01 -0.43 -0.04 1.67 1.24 2gjiA2 ARG 34 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.56 2gjiA2 ARG 34 HD2 0.02 -0.04 0.13 -0.04 3.22 3.29 2gjiA2 ARG 34 HD3 0.04 0.13 0.21 -0.04 3.22 3.56 2gjiA2 LYS 35 H 0.01 0.12 0.16 -0.55 8.42 8.16 2gjiA2 LYS 35 HA -0.83 0.15 0.76 -0.75 4.32 3.64 2gjiA2 LYS 35 HB2 -0.72 0.09 0.13 -0.04 1.87 1.33 2gjiA2 LYS 35 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.71 2gjiA2 LYS 35 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.37 2gjiA2 LYS 35 HG3 -0.11 -0.07 -0.09 -0.04 1.46 1.15 2gjiA2 LYS 35 HD2 -0.09 -0.04 -0.25 -0.04 1.69 1.27 2gjiA2 LYS 35 HD3 -0.21 0.03 -0.66 -0.04 1.68 0.80 2gjiA2 LYS 35 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.78 2gjiA2 LYS 35 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 2gjiA2 SER 36 H -0.54 0.43 0.28 -0.55 8.46 8.08 2gjiA2 SER 36 HA -0.13 0.11 0.94 -0.75 4.49 4.65 2gjiA2 SER 36 HB2 -0.12 -0.01 -0.03 -0.04 3.95 3.74 2gjiA2 SER 36 HB3 -0.20 0.42 0.31 -0.04 3.93 4.42 2gjiA2 ASP 37 H -0.09 0.23 0.10 -0.55 8.40 8.10 2gjiA2 ASP 37 HA -0.07 0.09 0.30 -0.75 4.63 4.20 2gjiA2 ASP 37 HB2 -0.05 0.02 0.10 -0.04 2.71 2.74 2gjiA2 ASP 37 HB3 -0.04 0.00 0.00 -0.04 2.70 2.62 2gjiA2 LEU 38 H -0.06 0.00 -0.28 -0.55 8.37 7.49 2gjiA2 LEU 38 HA -0.04 0.13 0.48 -0.75 4.35 4.17 2gjiA2 LEU 38 HB2 -0.04 -0.04 0.02 -0.04 1.64 1.54 2gjiA2 LEU 38 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.60 2gjiA2 LEU 38 HG -0.03 -0.08 -0.00 -0.04 1.64 1.48 2gjiA2 LEU 38 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2gjiA2 LEU 38 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2gjiA2 ASP 39 H -0.08 0.05 -0.30 -0.55 8.40 7.53 2gjiA2 ASP 39 HA -0.05 0.17 0.89 -0.75 4.63 4.88 2gjiA2 ASP 39 HB2 -0.06 -0.02 0.05 -0.04 2.71 2.64 2gjiA2 ASP 39 HB3 -0.04 -0.07 -0.06 -0.04 2.70 2.49 2gjiA2 ASP 40 H -0.05 0.21 0.09 -0.55 8.40 8.10 2gjiA2 ASP 40 HA -0.14 0.16 0.50 -0.75 4.63 4.40 2gjiA2 ASP 40 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 2gjiA2 ASP 40 HB3 -0.02 0.00 0.02 -0.04 2.70 2.65 2gjiA2 ARG 41 H -0.03 0.04 -0.31 -0.55 8.46 7.60 2gjiA2 ARG 41 HA 0.05 0.12 0.64 -0.75 4.34 4.39 2gjiA2 ARG 41 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.93 2gjiA2 ARG 41 HB3 0.01 0.15 0.22 -0.04 1.80 2.13 2gjiA2 ARG 41 HG2 0.00 0.04 -0.14 -0.04 1.67 1.53 2gjiA2 ARG 41 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.54 2gjiA2 ARG 41 HD2 0.00 0.12 0.07 -0.04 3.22 3.36 2gjiA2 ARG 41 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2gjiA2 VAL 42 H -0.11 0.36 -0.63 -0.55 8.24 7.31 2gjiA2 VAL 42 HA 0.04 0.31 0.98 -0.75 4.13 4.70 2gjiA2 VAL 42 HB -0.09 0.04 0.10 -0.04 2.12 2.12 2gjiA2 VAL 42 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2gjiA2 VAL 42 HG23 -0.02 -0.04 -0.26 -0.04 0.95 0.59 2gjiA2 TYR 43 H 0.12 0.47 0.34 -0.55 8.29 8.67 2gjiA2 TYR 43 HA -0.03 0.20 1.00 -0.75 4.56 4.97 2gjiA2 TYR 43 HB2 -0.01 -0.02 0.03 -0.04 3.06 3.01 2gjiA2 TYR 43 HB3 0.05 0.01 -0.08 -0.04 2.98 2.92 2gjiA2 TYR 43 HD2 -0.03 -0.04 -0.36 -0.04 7.15 6.67 2gjiA2 TYR 43 HE2 -0.24 0.06 -0.05 -0.04 6.85 6.59 2gjiA2 MET 44 H 0.06 0.85 0.34 -0.55 8.47 9.17 2gjiA2 MET 44 HA -0.03 0.23 1.13 -0.75 4.52 5.10 2gjiA2 MET 44 HB2 -0.04 0.02 -0.07 -0.04 2.15 2.02 2gjiA2 MET 44 HB3 -0.02 -0.03 -0.08 -0.04 2.03 1.85 2gjiA2 MET 44 HG2 0.00 0.06 0.31 -0.04 2.63 2.96 2gjiA2 MET 44 HG3 -0.02 -0.02 -0.03 -0.04 2.56 2.44 2gjiA2 MET 44 HE3 -0.03 -0.00 -0.05 -0.04 2.10 1.98 2gjiA2 VAL 45 H -0.27 0.76 0.38 -0.55 8.24 8.56 2gjiA2 VAL 45 HA -0.13 0.14 0.96 -0.75 4.13 4.34 2gjiA2 VAL 45 HB -1.24 -0.03 0.14 -0.04 2.12 0.95 2gjiA2 VAL 45 HG13 -0.21 0.02 -0.13 -0.04 0.97 0.61 2gjiA2 VAL 45 HG23 -0.12 -0.02 -0.13 -0.04 0.95 0.64 2gjiA2 CYS 46 H -0.09 0.79 0.35 -0.55 8.50 9.00 2gjiA2 CYS 46 HA -0.10 0.05 0.87 -0.75 4.58 4.66 2gjiA2 CYS 46 HB2 -0.03 -0.03 0.14 -0.04 2.97 3.01 2gjiA2 CYS 46 HB3 -0.02 0.06 -0.02 -0.04 2.97 2.95 2gjiA2 LEU 47 H -0.06 0.10 0.13 -0.55 8.37 8.00 2gjiA2 LEU 47 HA 0.06 0.18 0.63 -0.75 4.35 4.47 2gjiA2 LEU 47 HB2 0.08 -0.09 -0.09 -0.04 1.64 1.49 2gjiA2 LEU 47 HB3 0.13 0.07 -0.11 -0.04 1.64 1.70 2gjiA2 LEU 47 HG -0.02 -0.01 -0.24 -0.04 1.64 1.32 2gjiA2 LEU 47 HD13 0.39 -0.07 -0.07 -0.04 0.93 1.13 2gjiA2 LEU 47 HD23 0.31 -0.04 -0.32 -0.04 0.89 0.81 2gjiA2 LYS 48 H 0.07 0.71 0.31 -0.55 8.42 8.96 2gjiA2 LYS 48 HA 0.03 0.03 0.36 -0.75 4.32 3.98 2gjiA2 LYS 48 HB2 0.06 0.09 0.12 -0.04 1.87 2.09 2gjiA2 LYS 48 HB3 0.04 -0.04 -0.10 -0.04 1.79 1.65 2gjiA2 LYS 48 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 2gjiA2 LYS 48 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 2gjiA2 LYS 48 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.59 2gjiA2 LYS 48 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2gjiA2 LYS 48 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2gjiA2 LYS 48 HE3 0.03 0.19 -0.02 -0.04 2.99 3.15 2gjiA2 GLN 49 H 0.02 0.12 0.15 -0.55 8.47 8.22 2gjiA2 GLN 49 HA 0.03 0.11 0.56 -0.75 4.36 4.31 2gjiA2 GLN 49 HB2 0.02 -0.01 0.23 -0.04 2.15 2.34 2gjiA2 GLN 49 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2gjiA2 GLN 49 HG2 0.02 0.06 0.04 -0.04 2.40 2.48 2gjiA2 GLN 49 HG3 0.02 -0.02 0.11 -0.04 2.39 2.46 2gjiA2 GLN 49 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2gjiA2 GLN 49 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 2gjiA2 GLY 50 H 0.04 0.31 0.20 -0.55 8.43 8.43 2gjiA2 GLY 50 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 2gjiA2 GLY 50 HA3 0.03 0.17 0.85 -0.51 4.01 4.54 2gjiA2 SER 51 H 0.05 0.10 -0.58 -0.55 8.46 7.48 2gjiA2 SER 51 HA 0.05 0.05 0.33 -0.75 4.49 4.17 2gjiA2 SER 51 HB2 0.09 0.06 -0.04 -0.04 3.95 4.02 2gjiA2 SER 51 HB3 0.09 -0.10 0.01 -0.04 3.93 3.89 2gjiA2 THR 52 H 0.09 0.14 0.10 -0.55 8.28 8.05 2gjiA2 THR 52 HA 0.13 0.20 0.84 -0.75 4.39 4.80 2gjiA2 THR 52 HB 0.06 -0.05 0.06 -0.04 4.32 4.35 2gjiA2 THR 52 HG23 0.07 0.01 -0.32 -0.04 1.22 0.94 2gjiA2 PHE 53 H 0.28 0.45 0.17 -0.55 8.34 8.69 2gjiA2 PHE 53 HA 0.09 0.03 0.63 -0.75 4.62 4.62 2gjiA2 PHE 53 HB2 0.21 -0.02 0.04 -0.04 3.15 3.35 2gjiA2 PHE 53 HB3 0.08 0.04 0.21 -0.04 3.06 3.35 2gjiA2 PHE 53 HD2 -0.11 -0.03 -0.31 -0.04 7.28 6.80 2gjiA2 PHE 53 HE2 -0.29 0.02 -0.09 -0.04 7.38 6.98 2gjiA2 PHE 53 HZ -0.42 0.02 -0.06 -0.04 7.32 6.82 2gjiA2 VAL 54 H 0.07 0.25 0.28 -0.55 8.24 8.30 2gjiA2 VAL 54 HA 0.10 0.17 1.00 -0.75 4.13 4.65 2gjiA2 VAL 54 HB 0.10 0.01 0.08 -0.04 2.12 2.27 2gjiA2 VAL 54 HG13 0.06 -0.03 -0.21 -0.04 0.97 0.75 2gjiA2 VAL 54 HG23 0.05 0.02 -0.19 -0.04 0.95 0.80 2gjiA2 LEU 55 H 0.11 0.40 0.14 -0.55 8.37 8.47 2gjiA2 LEU 55 HA 0.17 0.19 1.02 -0.75 4.35 4.97 2gjiA2 LEU 55 HB2 0.16 0.05 0.33 -0.04 1.64 2.14 2gjiA2 LEU 55 HB3 0.11 -0.25 0.15 -0.04 1.64 1.60 2gjiA2 LEU 55 HG 0.23 0.08 -0.29 -0.04 1.64 1.61 2gjiA2 LEU 55 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2gjiA2 LEU 55 HD23 0.16 0.02 -0.01 -0.04 0.89 1.03 2gjiA2 ASN 56 H 0.12 0.28 0.10 -0.55 8.53 8.49 2gjiA2 ASN 56 HA 0.05 0.11 0.41 -0.75 4.76 4.58 2gjiA2 ASN 56 HB2 0.06 -0.02 0.12 -0.04 2.88 3.00 2gjiA2 ASN 56 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 2gjiA2 ASN 56 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2gjiA2 ASN 56 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2gjiA2 GLY 57 H 0.08 0.06 -0.10 -0.55 8.43 7.91 2gjiA2 GLY 57 HA2 0.04 0.22 0.68 -0.51 4.01 4.44 2gjiA2 GLY 57 HA3 0.05 0.02 0.25 -0.51 4.01 3.81 2gjiA2 GLY 58 H 0.08 -0.05 -0.32 -0.55 8.43 7.60 2gjiA2 GLY 58 HA2 0.09 0.07 0.27 -0.51 4.01 3.93 2gjiA2 GLY 58 HA3 0.05 0.23 0.50 -0.51 4.01 4.28 2gjiA2 ILE 59 H 0.00 0.40 0.19 -0.55 8.25 8.30 2gjiA2 ILE 59 HA -0.07 0.11 0.53 -0.75 4.18 3.98 2gjiA2 ILE 59 HB -0.06 0.03 0.10 -0.04 1.89 1.92 2gjiA2 ILE 59 HG12 -0.09 0.05 0.12 -0.04 1.49 1.52 2gjiA2 ILE 59 HG13 -0.20 0.05 0.10 -0.04 1.21 1.11 2gjiA2 ILE 59 HG23 -0.11 -0.01 0.07 -0.04 0.93 0.83 2gjiA2 ILE 59 HD13 -0.48 -0.01 -0.05 -0.04 0.88 0.30 2gjiA2 GLU 60 H 0.00 0.14 -0.12 -0.55 8.60 8.07 2gjiA2 GLU 60 HA -0.00 0.15 0.40 -0.75 4.29 4.09 2gjiA2 GLU 60 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 2gjiA2 GLU 60 HB3 0.01 0.05 -0.01 -0.04 1.99 1.99 2gjiA2 GLU 60 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2gjiA2 GLU 60 HG3 0.01 -0.05 0.10 -0.04 2.34 2.36 2gjiA2 GLU 61 H 0.03 0.15 -0.48 -0.55 8.60 7.75 2gjiA2 GLU 61 HA 0.03 0.12 0.37 -0.75 4.29 4.05 2gjiA2 GLU 61 HB2 0.06 0.06 -0.04 -0.04 2.09 2.12 2gjiA2 GLU 61 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 2gjiA2 GLU 61 HG2 0.05 -0.11 -0.39 -0.04 2.34 1.86 2gjiA2 GLU 61 HG3 0.07 0.14 -0.10 -0.04 2.34 2.41 2gjiA2 LEU 62 H 0.03 0.17 -0.47 -0.55 8.37 7.55 2gjiA2 LEU 62 HA 0.07 0.07 0.41 -0.75 4.35 4.15 2gjiA2 LEU 62 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 2gjiA2 LEU 62 HB3 -0.02 0.12 -0.02 -0.04 1.64 1.68 2gjiA2 LEU 62 HG 0.04 -0.06 -0.05 -0.04 1.64 1.53 2gjiA2 LEU 62 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 2gjiA2 LEU 62 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 2gjiA2 ARG 63 H 0.00 0.49 -0.25 -0.55 8.46 8.15 2gjiA2 ARG 63 HA -0.00 0.07 0.37 -0.75 4.34 4.02 2gjiA2 ARG 63 HB2 -0.00 0.09 0.17 -0.04 1.90 2.11 2gjiA2 ARG 63 HB3 -0.00 -0.10 -0.15 -0.04 1.80 1.51 2gjiA2 ARG 63 HG2 -0.02 -0.13 0.12 -0.04 1.67 1.59 2gjiA2 ARG 63 HG3 -0.03 0.01 0.09 -0.04 1.67 1.70 2gjiA2 ARG 63 HD2 -0.02 -0.12 -0.12 -0.04 3.22 2.92 2gjiA2 ARG 63 HD3 -0.01 0.02 0.10 -0.04 3.22 3.29 2gjiA2 LEU 64 H 0.01 0.39 -0.26 -0.55 8.37 7.97 2gjiA2 LEU 64 HA 0.01 0.04 0.29 -0.75 4.35 3.94 2gjiA2 LEU 64 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2gjiA2 LEU 64 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.59 2gjiA2 LEU 64 HG 0.01 0.13 0.04 -0.04 1.64 1.78 2gjiA2 LEU 64 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2gjiA2 LEU 64 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2gjiA2 LEU 65 H 0.03 0.26 -0.49 -0.55 8.37 7.62 2gjiA2 LEU 65 HA 0.03 0.03 0.32 -0.75 4.35 3.97 2gjiA2 LEU 65 HB2 0.05 0.16 0.20 -0.04 1.64 2.01 2gjiA2 LEU 65 HB3 0.05 -0.05 0.03 -0.04 1.64 1.64 2gjiA2 LEU 65 HG 0.05 0.06 0.03 -0.04 1.64 1.74 2gjiA2 LEU 65 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 2gjiA2 LEU 65 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2gjiA2 THR 66 H 0.03 0.36 -0.02 -0.55 8.28 8.10 2gjiA2 THR 66 HA 0.02 0.05 0.39 -0.75 4.39 4.11 2gjiA2 THR 66 HB 0.03 0.01 0.01 -0.04 4.32 4.33 2gjiA2 THR 66 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 2gjiA2 GLY 67 H 0.01 0.37 -0.54 -0.55 8.43 7.73 2gjiA2 GLY 67 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 2gjiA2 GLY 67 HA3 0.01 0.12 0.74 -0.51 4.01 4.37 2gjiA2 ASP 68 H 0.01 0.04 -0.30 -0.55 8.40 7.60 2gjiA2 ASP 68 HA 0.00 0.08 0.58 -0.75 4.63 4.54 2gjiA2 ASP 68 HB2 0.00 0.03 0.06 -0.04 2.71 2.75 2gjiA2 ASP 68 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 2gjiA2 SER 69 H -0.00 0.29 0.22 -0.55 8.46 8.42 2gjiA2 SER 69 HA -0.00 0.09 0.37 -0.75 4.49 4.20 2gjiA2 SER 69 HB2 -0.00 0.08 0.08 -0.04 3.95 4.06 2gjiA2 SER 69 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2gjiA2 THR 70 H -0.01 -0.02 -0.36 -0.55 8.28 7.35 2gjiA2 THR 70 HA -0.01 0.22 0.62 -0.75 4.39 4.46 2gjiA2 THR 70 HB -0.01 0.05 0.13 -0.04 4.32 4.46 2gjiA2 THR 70 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 2gjiA2 LEU 71 H -0.02 0.25 -0.70 -0.55 8.37 7.36 2gjiA2 LEU 71 HA -0.02 0.22 0.68 -0.75 4.35 4.47 2gjiA2 LEU 71 HB2 -0.01 -0.12 0.06 -0.04 1.64 1.52 2gjiA2 LEU 71 HB3 -0.03 0.06 0.10 -0.04 1.64 1.73 2gjiA2 LEU 71 HG -0.04 0.05 -0.16 -0.04 1.64 1.45 2gjiA2 LEU 71 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2gjiA2 LEU 71 HD23 -0.08 -0.01 -0.25 -0.04 0.89 0.51 2gjiA2 GLU 72 H -0.04 0.50 0.42 -0.55 8.60 8.93 2gjiA2 GLU 72 HA -0.12 0.17 0.95 -0.75 4.29 4.53 2gjiA2 GLU 72 HB2 -0.05 -0.06 0.06 -0.04 2.09 1.99 2gjiA2 GLU 72 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 2gjiA2 GLU 72 HG2 -0.05 0.04 -0.51 -0.04 2.34 1.78 2gjiA2 GLU 72 HG3 -0.03 0.16 -0.05 -0.04 2.34 2.38 2gjiA2 ILE 73 H -0.28 0.20 0.17 -0.55 8.25 7.80 2gjiA2 ILE 73 HA -0.18 0.38 1.12 -0.75 4.18 4.74 2gjiA2 ILE 73 HB -1.16 -0.05 0.08 -0.04 1.89 0.72 2gjiA2 ILE 73 HG12 -0.31 0.10 -0.14 -0.04 1.49 1.09 2gjiA2 ILE 73 HG13 -0.36 -0.09 -0.39 -0.04 1.21 0.33 2gjiA2 ILE 73 HG23 -0.73 0.02 -0.15 -0.04 0.93 0.02 2gjiA2 ILE 73 HD13 -0.59 -0.01 -0.12 -0.04 0.88 0.12 2gjiA2 GLN 74 H -0.01 0.55 0.29 -0.55 8.47 8.74 2gjiA2 GLN 74 HA 0.09 0.20 0.84 -0.75 4.36 4.74 2gjiA2 GLN 74 HB2 0.04 0.10 -0.02 -0.04 2.15 2.23 2gjiA2 GLN 74 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 2gjiA2 GLN 74 HG2 -0.01 -0.06 -0.29 -0.04 2.40 2.00 2gjiA2 GLN 74 HG3 0.03 -0.07 -0.10 -0.04 2.39 2.21 2gjiA2 GLN 74 HE21 0.01 -0.06 -0.16 -0.04 6.97 6.72 2gjiA2 GLN 74 HE22 0.00 0.01 -0.10 -0.04 7.69 7.57 2gjiA2 PRO 75 HA 0.15 0.12 0.55 -0.51 4.44 4.74 2gjiA2 PRO 75 HB2 0.06 0.06 -0.04 -0.04 2.28 2.32 2gjiA2 PRO 75 HB3 0.08 0.04 0.10 -0.04 2.02 2.19 2gjiA2 PRO 75 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 2gjiA2 PRO 75 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 2gjiA2 PRO 75 HD2 0.08 0.08 0.23 -0.04 3.68 4.03 2gjiA2 PRO 75 HD3 0.15 0.16 0.20 -0.04 3.65 4.12 2gjiA2 MET 76 H 0.10 0.28 0.24 -0.55 8.47 8.55 2gjiA2 MET 76 HA 0.04 0.02 0.46 -0.75 4.52 4.28 2gjiA2 MET 76 HB2 0.03 -0.10 -0.16 -0.04 2.15 1.87 2gjiA2 MET 76 HB3 0.02 0.03 -0.12 -0.04 2.03 1.92 2gjiA2 MET 76 HG2 0.00 0.00 -0.08 -0.04 2.63 2.51 2gjiA2 MET 76 HG3 -0.01 -0.04 -0.17 -0.04 2.56 2.30 2gjiA2 MET 76 HE3 -0.02 -0.02 -0.13 -0.04 2.10 1.90 2gjiA2 ILE 77 H 0.02 0.11 0.14 -0.55 8.25 7.97 2gjiA2 ILE 77 HA 0.02 0.09 0.62 -0.75 4.18 4.15 2gjiA2 ILE 77 HB 0.01 -0.04 0.04 -0.04 1.89 1.86 2gjiA2 ILE 77 HG12 0.02 0.02 -0.07 -0.04 1.49 1.43 2gjiA2 ILE 77 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 2gjiA2 ILE 77 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 2gjiA2 ILE 77 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2gjiA2 VAL 78 H 0.01 0.12 0.12 -0.55 8.24 7.94 2gjiA2 VAL 78 HA 0.00 0.13 0.51 -0.75 4.13 4.02 2gjiA2 VAL 78 HB 0.01 0.00 0.05 -0.04 2.12 2.14 2gjiA2 VAL 78 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 2gjiA2 VAL 78 HG23 0.00 0.03 -0.13 -0.04 0.95 0.80 2gjiA2 PRO 79 HA -0.00 0.02 0.41 -0.51 4.44 4.36 2gjiA2 PRO 79 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 2gjiA2 PRO 79 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2gjiA2 PRO 79 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2gjiA2 PRO 79 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 2gjiA2 PRO 79 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 2gjiA2 PRO 79 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2gjiA2 THR 80 H -0.00 0.12 0.17 -0.55 8.28 8.01 2gjiA2 THR 80 HA 0.00 0.05 0.53 -0.75 4.39 4.22 2gjiA2 THR 80 HB -0.00 0.07 -0.11 -0.04 4.32 4.24 2gjiA2 THR 80 HG23 0.00 0.00 0.01 -0.04 1.22 1.20 2gjiA2 THR 81 H -0.00 0.10 0.15 -0.55 8.28 7.98 2gjiA2 THR 81 HA -0.00 0.06 0.41 -0.75 4.39 4.10 2gjiA2 THR 81 HB -0.00 0.03 0.11 -0.04 4.32 4.42 2gjiA2 THR 81 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.22 2gjiA2 GLU 82 H -0.00 0.24 0.09 -0.55 8.60 8.38 2gjiA2 GLU 82 HA -0.00 0.09 0.21 -0.75 4.29 3.84 2gjiA2 GLU 82 HB2 -0.00 0.16 -0.54 -0.04 2.09 1.67 2gjiA2 GLU 82 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.89 2gjiA2 GLU 82 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 2gjiA2 GLU 82 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42