============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 28 0.900 -2.719 -28.118 14.882 -99.200 -91.000 TYR 34 0.840 -1.157 -26.647 5.764 -99.200 -91.000 TRP 58 1.040 -9.558 -39.161 -4.762 -99.200 -91.000 TRP6 58 1.020 -10.382 -40.232 -2.828 -99.200 -91.000 PHE 62 1.000 -17.908 -32.704 -15.820 -99.200 -91.000 PHE 84 1.000 -7.398 -21.565 18.921 -99.200 -91.000 HIS 90 0.900 -20.912 -15.723 5.704 -99.200 -91.000 TYR 97 0.840 -18.615 -24.413 1.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzyA17 MET 1 HA 0.00 -0.04 0.21 -0.75 4.52 3.94 2jzyA17 MET 1 HB2 0.00 -0.15 0.12 -0.04 2.15 2.09 2jzyA17 MET 1 HB3 0.00 -0.00 -0.02 -0.04 2.03 1.97 2jzyA17 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 2jzyA17 MET 1 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 2jzyA17 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jzyA17 ALA 2 H 0.00 0.06 0.08 -0.55 8.40 8.00 2jzyA17 ALA 2 HA 0.00 0.15 0.67 -0.75 4.34 4.41 2jzyA17 ALA 2 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2jzyA17 ALA 3 H 0.00 0.18 0.14 -0.55 8.40 8.18 2jzyA17 ALA 3 HA 0.00 0.18 0.97 -0.75 4.34 4.73 2jzyA17 ALA 3 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2jzyA17 THR 4 H 0.00 0.24 0.08 -0.55 8.28 8.05 2jzyA17 THR 4 HA 0.00 0.22 0.86 -0.75 4.39 4.72 2jzyA17 THR 4 HB 0.00 -0.09 0.21 -0.04 4.32 4.41 2jzyA17 THR 4 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 2jzyA17 VAL 5 H 0.01 0.23 -0.08 -0.55 8.24 7.85 2jzyA17 VAL 5 HA 0.01 0.07 0.67 -0.75 4.13 4.13 2jzyA17 VAL 5 HB 0.01 0.11 -0.10 -0.04 2.12 2.10 2jzyA17 VAL 5 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2jzyA17 VAL 5 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 2jzyA17 CYS 6 H 0.01 0.62 0.22 -0.55 8.50 8.80 2jzyA17 CYS 6 HA 0.01 0.19 1.01 -0.75 4.58 5.03 2jzyA17 CYS 6 HB2 0.01 -0.04 -0.00 -0.04 2.97 2.89 2jzyA17 CYS 6 HB3 0.01 -0.05 -0.02 -0.04 2.97 2.87 2jzyA17 THR 7 H 0.01 0.21 0.18 -0.55 8.28 8.12 2jzyA17 THR 7 HA 0.01 0.20 1.02 -0.75 4.39 4.87 2jzyA17 THR 7 HB 0.01 0.05 -0.02 -0.04 4.32 4.32 2jzyA17 THR 7 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2jzyA17 ILE 8 H 0.01 0.51 0.30 -0.55 8.25 8.52 2jzyA17 ILE 8 HA 0.00 0.25 0.85 -0.75 4.18 4.53 2jzyA17 ILE 8 HB 0.01 -0.15 0.08 -0.04 1.89 1.79 2jzyA17 ILE 8 HG12 0.02 0.15 -0.00 -0.04 1.49 1.61 2jzyA17 ILE 8 HG13 0.02 -0.01 -0.16 -0.04 1.21 1.02 2jzyA17 ILE 8 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 2jzyA17 ILE 8 HD13 0.01 0.08 -0.44 -0.04 0.88 0.49 2jzyA17 ALA 9 H 0.01 0.10 0.11 -0.55 8.40 8.07 2jzyA17 ALA 9 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2jzyA17 ALA 9 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 2jzyA17 ASP 10 H 0.02 -0.02 -0.33 -0.55 8.40 7.52 2jzyA17 ASP 10 HA 0.02 0.19 0.57 -0.75 4.63 4.65 2jzyA17 ASP 10 HB2 0.02 0.03 -0.24 -0.04 2.71 2.48 2jzyA17 ASP 10 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 2jzyA17 MET 11 H 0.02 0.34 0.04 -0.55 8.47 8.33 2jzyA17 MET 11 HA 0.03 0.30 0.65 -0.75 4.52 4.75 2jzyA17 MET 11 HB2 0.03 0.10 -0.37 -0.04 2.15 1.87 2jzyA17 MET 11 HB3 0.02 -0.06 -0.16 -0.04 2.03 1.79 2jzyA17 MET 11 HG2 0.03 -0.15 -0.19 -0.04 2.63 2.27 2jzyA17 MET 11 HG3 0.03 0.04 -0.29 -0.04 2.56 2.30 2jzyA17 MET 11 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 2jzyA17 THR 12 H 0.03 0.30 0.16 -0.55 8.28 8.22 2jzyA17 THR 12 HA 0.02 0.25 1.05 -0.75 4.39 4.95 2jzyA17 THR 12 HB 0.02 -0.10 0.17 -0.04 4.32 4.37 2jzyA17 THR 12 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 2jzyA17 VAL 13 H 0.02 0.71 0.27 -0.55 8.24 8.69 2jzyA17 VAL 13 HA 0.02 0.33 0.90 -0.75 4.13 4.63 2jzyA17 VAL 13 HB 0.02 0.02 0.10 -0.04 2.12 2.21 2jzyA17 VAL 13 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2jzyA17 VAL 13 HG23 0.02 -0.04 -0.12 -0.04 0.95 0.77 2jzyA17 ASP 14 H 0.02 0.52 0.31 -0.55 8.40 8.70 2jzyA17 ASP 14 HA 0.01 0.23 1.05 -0.75 4.63 5.16 2jzyA17 ASP 14 HB2 0.02 0.14 0.05 -0.04 2.71 2.88 2jzyA17 ASP 14 HB3 0.01 -0.31 0.17 -0.04 2.70 2.52 2jzyA17 MET 15 H 0.01 0.28 0.02 -0.55 8.47 8.23 2jzyA17 MET 15 HA 0.01 0.18 0.54 -0.75 4.52 4.51 2jzyA17 MET 15 HB2 0.01 0.11 0.10 -0.04 2.15 2.32 2jzyA17 MET 15 HB3 0.01 0.00 -0.02 -0.04 2.03 1.98 2jzyA17 MET 15 HG2 0.01 -0.14 -0.05 -0.04 2.63 2.41 2jzyA17 MET 15 HG3 0.01 0.05 -0.27 -0.04 2.56 2.30 2jzyA17 MET 15 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2jzyA17 VAL 16 H 0.01 -0.05 -0.11 -0.55 8.24 7.53 2jzyA17 VAL 16 HA 0.00 0.28 0.85 -0.75 4.13 4.51 2jzyA17 VAL 16 HB -0.00 0.05 0.02 -0.04 2.12 2.15 2jzyA17 VAL 16 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2jzyA17 VAL 16 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 2jzyA17 ARG 17 H 0.00 -0.15 -0.06 -0.55 8.46 7.70 2jzyA17 ARG 17 HA -0.01 0.26 0.75 -0.75 4.34 4.58 2jzyA17 ARG 17 HB2 0.01 -0.09 0.00 -0.04 1.90 1.77 2jzyA17 ARG 17 HB3 -0.00 0.06 0.03 -0.04 1.80 1.85 2jzyA17 ARG 17 HG2 -0.00 0.06 -0.17 -0.04 1.67 1.52 2jzyA17 ARG 17 HG3 0.00 -0.04 0.00 -0.04 1.67 1.59 2jzyA17 ARG 17 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 2jzyA17 ARG 17 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2jzyA17 ARG 18 H 0.01 0.02 -0.22 -0.55 8.46 7.71 2jzyA17 ARG 18 HA 0.02 0.18 0.39 -0.75 4.34 4.17 2jzyA17 ARG 18 HB2 -0.02 0.19 -0.22 -0.04 1.90 1.81 2jzyA17 ARG 18 HB3 -0.00 -0.06 0.21 -0.04 1.80 1.90 2jzyA17 ARG 18 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.55 2jzyA17 ARG 18 HG3 0.01 0.04 -0.01 -0.04 1.67 1.66 2jzyA17 ARG 18 HD2 -0.00 -0.08 -0.63 -0.04 3.22 2.47 2jzyA17 ARG 18 HD3 -0.01 0.04 -0.52 -0.04 3.22 2.68 2jzyA17 THR 19 H 0.02 -0.00 0.10 -0.55 8.28 7.85 2jzyA17 THR 19 HA 0.08 0.25 0.85 -0.75 4.39 4.81 2jzyA17 THR 19 HB 0.05 -0.02 0.05 -0.04 4.32 4.35 2jzyA17 THR 19 HG23 0.01 0.03 -0.33 -0.04 1.22 0.88 2jzyA17 VAL 20 H 0.06 0.26 0.11 -0.55 8.24 8.12 2jzyA17 VAL 20 HA 0.03 0.29 0.82 -0.75 4.13 4.52 2jzyA17 VAL 20 HB 0.01 -0.03 -0.12 -0.04 2.12 1.94 2jzyA17 VAL 20 HG13 0.02 0.03 -0.23 -0.04 0.97 0.76 2jzyA17 VAL 20 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 2jzyA17 ILE 21 H 0.03 0.53 0.14 -0.55 8.25 8.40 2jzyA17 ILE 21 HA 0.04 0.17 0.64 -0.75 4.18 4.27 2jzyA17 ILE 21 HB 0.03 0.01 0.14 -0.04 1.89 2.02 2jzyA17 ILE 21 HG12 0.03 0.06 -0.13 -0.04 1.49 1.40 2jzyA17 ILE 21 HG13 0.03 0.01 -0.22 -0.04 1.21 1.00 2jzyA17 ILE 21 HG23 0.03 0.02 -0.37 -0.04 0.93 0.58 2jzyA17 ILE 21 HD13 0.03 0.07 -0.15 -0.04 0.88 0.78 2jzyA17 ARG 22 H 0.05 0.67 0.13 -0.55 8.46 8.76 2jzyA17 ARG 22 HA 0.07 0.16 0.90 -0.75 4.34 4.71 2jzyA17 ARG 22 HB2 0.06 -0.09 0.07 -0.04 1.90 1.90 2jzyA17 ARG 22 HB3 0.18 0.08 0.16 -0.04 1.80 2.18 2jzyA17 ARG 22 HG2 0.35 -0.03 -0.04 -0.04 1.67 1.91 2jzyA17 ARG 22 HG3 0.17 0.12 0.03 -0.04 1.67 1.95 2jzyA17 ARG 22 HD2 0.10 0.03 -0.09 -0.04 3.22 3.22 2jzyA17 ARG 22 HD3 0.07 0.03 0.06 -0.04 3.22 3.33 2jzyA17 SER 23 H 0.05 0.31 0.09 -0.55 8.46 8.37 2jzyA17 SER 23 HA 0.02 0.04 0.29 -0.75 4.49 4.10 2jzyA17 SER 23 HB2 0.02 0.03 -0.08 -0.04 3.95 3.89 2jzyA17 SER 23 HB3 0.04 0.13 0.09 -0.04 3.93 4.16 2jzyA17 GLY 24 H 0.04 0.05 -0.65 -0.55 8.43 7.33 2jzyA17 GLY 24 HA2 0.03 -0.03 0.13 -0.51 4.01 3.63 2jzyA17 GLY 24 HA3 0.03 0.17 0.50 -0.51 4.01 4.19 2jzyA17 LYS 25 H 0.07 0.40 -0.60 -0.55 8.42 7.73 2jzyA17 LYS 25 HA 0.05 0.13 0.89 -0.75 4.32 4.64 2jzyA17 LYS 25 HB2 0.13 0.14 0.08 -0.04 1.87 2.18 2jzyA17 LYS 25 HB3 0.10 -0.00 -0.04 -0.04 1.79 1.80 2jzyA17 LYS 25 HG2 0.08 -0.04 -0.06 -0.04 1.46 1.40 2jzyA17 LYS 25 HG3 0.05 0.08 -0.23 -0.04 1.46 1.33 2jzyA17 LYS 25 HD2 0.04 0.03 -0.16 -0.04 1.69 1.56 2jzyA17 LYS 25 HD3 0.07 0.06 -0.38 -0.04 1.68 1.39 2jzyA17 LYS 25 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2jzyA17 LYS 25 HE3 0.12 -0.04 -0.03 -0.04 2.99 3.00 2jzyA17 LYS 26 H 0.05 0.17 0.07 -0.55 8.42 8.16 2jzyA17 LYS 26 HA 0.04 0.13 0.64 -0.75 4.32 4.38 2jzyA17 LYS 26 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 2jzyA17 LYS 26 HB3 0.05 -0.01 0.13 -0.04 1.79 1.93 2jzyA17 LYS 26 HG2 0.08 0.14 -0.22 -0.04 1.46 1.41 2jzyA17 LYS 26 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 2jzyA17 LYS 26 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.68 2jzyA17 LYS 26 HD3 0.07 0.02 -0.01 -0.04 1.68 1.73 2jzyA17 LYS 26 HE2 0.04 -0.09 -0.07 -0.04 2.99 2.83 2jzyA17 LYS 26 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2jzyA17 ILE 27 H 0.01 0.34 0.41 -0.55 8.25 8.46 2jzyA17 ILE 27 HA -0.06 0.08 0.52 -0.75 4.18 3.96 2jzyA17 ILE 27 HB -0.09 -0.05 0.08 -0.04 1.89 1.78 2jzyA17 ILE 27 HG12 -0.02 -0.04 0.14 -0.04 1.49 1.53 2jzyA17 ILE 27 HG13 -0.10 -0.05 -0.00 -0.04 1.21 1.02 2jzyA17 ILE 27 HG23 -0.32 -0.02 -0.08 -0.04 0.93 0.47 2jzyA17 ILE 27 HD13 -0.17 0.05 0.01 -0.04 0.88 0.73 2jzyA17 HIS 28 H -0.27 0.14 0.19 -0.55 8.41 7.92 2jzyA17 HIS 28 HA -0.00 0.14 0.81 -0.75 4.63 4.82 2jzyA17 HIS 28 HB2 -0.02 0.02 0.04 -0.04 3.26 3.27 2jzyA17 HIS 28 HB3 -0.01 0.05 0.07 -0.04 3.20 3.27 2jzyA17 HIS 28 HD2 -0.06 0.04 0.10 -0.04 6.97 7.01 2jzyA17 HIS 28 HE1 -0.06 0.01 0.01 -0.04 7.75 7.67 2jzyA17 LEU 29 H -0.09 0.24 0.20 -0.55 8.37 8.17 2jzyA17 LEU 29 HA -0.23 0.18 0.78 -0.75 4.35 4.32 2jzyA17 LEU 29 HB2 -1.47 0.07 -0.07 -0.04 1.64 0.13 2jzyA17 LEU 29 HB3 -0.51 -0.19 0.07 -0.04 1.64 0.96 2jzyA17 LEU 29 HG -0.34 0.03 -0.58 -0.04 1.64 0.71 2jzyA17 LEU 29 HD13 -0.30 -0.01 -0.18 -0.04 0.93 0.41 2jzyA17 LEU 29 HD23 -0.28 0.01 -0.08 -0.04 0.89 0.51 2jzyA17 THR 30 H -0.21 0.05 0.14 -0.55 8.28 7.72 2jzyA17 THR 30 HA 0.07 0.33 0.88 -0.75 4.39 4.91 2jzyA17 THR 30 HB -0.01 0.13 0.04 -0.04 4.32 4.44 2jzyA17 THR 30 HG23 -0.03 -0.05 0.00 -0.04 1.22 1.11 2jzyA17 GLY 31 H 0.07 0.21 0.16 -0.55 8.43 8.33 2jzyA17 GLY 31 HA2 0.17 0.16 0.39 -0.51 4.01 4.23 2jzyA17 GLY 31 HA3 0.06 0.12 0.36 -0.51 4.01 4.05 2jzyA17 LYS 32 H 0.03 0.10 -0.05 -0.55 8.42 7.94 2jzyA17 LYS 32 HA 0.03 0.16 0.38 -0.75 4.32 4.13 2jzyA17 LYS 32 HB2 0.00 -0.07 0.09 -0.04 1.87 1.86 2jzyA17 LYS 32 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 2jzyA17 LYS 32 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 2jzyA17 LYS 32 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 2jzyA17 LYS 32 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2jzyA17 LYS 32 HD3 0.06 0.00 -0.02 -0.04 1.68 1.69 2jzyA17 LYS 32 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2jzyA17 LYS 32 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jzyA17 GLU 33 H -0.03 0.04 -0.21 -0.55 8.60 7.85 2jzyA17 GLU 33 HA -0.06 0.07 0.33 -0.75 4.29 3.88 2jzyA17 GLU 33 HB2 -0.17 -0.21 0.15 -0.04 2.09 1.82 2jzyA17 GLU 33 HB3 -0.20 0.08 -0.03 -0.04 1.99 1.80 2jzyA17 GLU 33 HG2 -0.12 0.06 0.08 -0.04 2.34 2.31 2jzyA17 GLU 33 HG3 -0.09 0.12 0.06 -0.04 2.34 2.39 2jzyA17 TYR 34 H 0.01 0.59 -0.31 -0.55 8.29 8.03 2jzyA17 TYR 34 HA -0.01 -0.01 0.37 -0.75 4.56 4.16 2jzyA17 TYR 34 HB2 -0.01 0.15 0.16 -0.04 3.06 3.31 2jzyA17 TYR 34 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 2jzyA17 TYR 34 HD2 -0.01 -0.06 -0.22 -0.04 7.15 6.82 2jzyA17 TYR 34 HE2 0.00 0.06 -0.03 -0.04 6.85 6.85 2jzyA17 VAL 35 H 0.09 0.40 -0.34 -0.55 8.24 7.84 2jzyA17 VAL 35 HA 0.06 0.08 0.45 -0.75 4.13 3.97 2jzyA17 VAL 35 HB 0.04 0.11 0.16 -0.04 2.12 2.38 2jzyA17 VAL 35 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.65 2jzyA17 VAL 35 HG23 0.04 0.03 -0.04 -0.04 0.95 0.95 2jzyA17 LEU 36 H 0.02 0.47 -0.08 -0.55 8.37 8.22 2jzyA17 LEU 36 HA 0.00 0.05 0.43 -0.75 4.35 4.08 2jzyA17 LEU 36 HB2 -0.03 0.08 0.06 -0.04 1.64 1.71 2jzyA17 LEU 36 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 2jzyA17 LEU 36 HG -0.03 -0.05 -0.04 -0.04 1.64 1.48 2jzyA17 LEU 36 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 2jzyA17 LEU 36 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.70 2jzyA17 LEU 37 H 0.02 0.51 -0.27 -0.55 8.37 8.08 2jzyA17 LEU 37 HA 0.01 0.04 0.52 -0.75 4.35 4.17 2jzyA17 LEU 37 HB2 0.00 0.19 0.13 -0.04 1.64 1.92 2jzyA17 LEU 37 HB3 0.04 0.01 -0.11 -0.04 1.64 1.53 2jzyA17 LEU 37 HG -0.08 -0.01 -0.11 -0.04 1.64 1.40 2jzyA17 LEU 37 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2jzyA17 LEU 37 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 2jzyA17 GLU 38 H 0.08 0.69 0.02 -0.55 8.60 8.84 2jzyA17 GLU 38 HA 0.05 -0.01 0.33 -0.75 4.29 3.90 2jzyA17 GLU 38 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 2jzyA17 GLU 38 HB3 0.08 0.12 0.19 -0.04 1.99 2.34 2jzyA17 GLU 38 HG2 0.05 0.06 0.25 -0.04 2.34 2.66 2jzyA17 GLU 38 HG3 0.03 -0.03 -0.21 -0.04 2.34 2.08 2jzyA17 LEU 39 H 0.03 0.26 -0.64 -0.55 8.37 7.48 2jzyA17 LEU 39 HA 0.02 0.09 0.50 -0.75 4.35 4.21 2jzyA17 LEU 39 HB2 0.02 0.13 0.10 -0.04 1.64 1.84 2jzyA17 LEU 39 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.50 2jzyA17 LEU 39 HG 0.02 0.06 -0.00 -0.04 1.64 1.68 2jzyA17 LEU 39 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2jzyA17 LEU 39 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2jzyA17 LEU 40 H 0.02 0.31 -0.25 -0.55 8.37 7.91 2jzyA17 LEU 40 HA 0.04 0.05 0.36 -0.75 4.35 4.04 2jzyA17 LEU 40 HB2 0.02 0.17 0.31 -0.04 1.64 2.10 2jzyA17 LEU 40 HB3 0.03 -0.08 -0.07 -0.04 1.64 1.49 2jzyA17 LEU 40 HG 0.03 0.04 0.01 -0.04 1.64 1.68 2jzyA17 LEU 40 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.76 2jzyA17 LEU 40 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.78 2jzyA17 LEU 41 H 0.03 0.71 -0.10 -0.55 8.37 8.46 2jzyA17 LEU 41 HA 0.02 0.01 0.40 -0.75 4.35 4.04 2jzyA17 LEU 41 HB2 0.02 -0.06 -0.10 -0.04 1.64 1.47 2jzyA17 LEU 41 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 2jzyA17 LEU 41 HG 0.03 0.10 0.05 -0.04 1.64 1.77 2jzyA17 LEU 41 HD13 0.02 0.03 -0.14 -0.04 0.93 0.81 2jzyA17 LEU 41 HD23 0.04 -0.06 -0.39 -0.04 0.89 0.45 2jzyA17 GLN 42 H 0.02 0.35 -0.30 -0.55 8.47 8.00 2jzyA17 GLN 42 HA 0.01 -0.02 0.38 -0.75 4.36 3.98 2jzyA17 GLN 42 HB2 0.02 0.11 0.21 -0.04 2.15 2.45 2jzyA17 GLN 42 HB3 0.02 0.03 0.20 -0.04 2.02 2.22 2jzyA17 GLN 42 HG2 0.01 0.00 -0.18 -0.04 2.40 2.20 2jzyA17 GLN 42 HG3 0.01 -0.03 0.08 -0.04 2.39 2.41 2jzyA17 GLN 42 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2jzyA17 GLN 42 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2jzyA17 ARG 43 H 0.02 0.45 -0.42 -0.55 8.46 7.95 2jzyA17 ARG 43 HA 0.02 0.14 0.77 -0.75 4.34 4.52 2jzyA17 ARG 43 HB2 0.02 0.16 0.10 -0.04 1.90 2.15 2jzyA17 ARG 43 HB3 0.02 -0.02 0.15 -0.04 1.80 1.90 2jzyA17 ARG 43 HG2 0.02 -0.10 -0.02 -0.04 1.67 1.53 2jzyA17 ARG 43 HG3 0.02 -0.01 -0.00 -0.04 1.67 1.63 2jzyA17 ARG 43 HD2 0.01 0.09 -0.61 -0.04 3.22 2.68 2jzyA17 ARG 43 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2jzyA17 THR 44 H 0.02 0.38 -0.60 -0.55 8.28 7.53 2jzyA17 THR 44 HA 0.02 -0.04 0.50 -0.75 4.39 4.11 2jzyA17 THR 44 HB 0.02 -0.01 0.26 -0.04 4.32 4.54 2jzyA17 THR 44 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 2jzyA17 GLY 45 H 0.01 0.15 0.24 -0.55 8.43 8.28 2jzyA17 GLY 45 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2jzyA17 GLY 45 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 2jzyA17 GLU 46 H 0.01 0.54 -0.12 -0.55 8.60 8.49 2jzyA17 GLU 46 HA 0.01 0.08 0.86 -0.75 4.29 4.49 2jzyA17 GLU 46 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 2jzyA17 GLU 46 HB3 0.01 0.01 -0.10 -0.04 1.99 1.86 2jzyA17 GLU 46 HG2 0.01 0.10 -0.15 -0.04 2.34 2.26 2jzyA17 GLU 46 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 2jzyA17 VAL 47 H 0.01 0.11 0.09 -0.55 8.24 7.91 2jzyA17 VAL 47 HA 0.04 0.17 0.51 -0.75 4.13 4.09 2jzyA17 VAL 47 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2jzyA17 VAL 47 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 2jzyA17 VAL 47 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 2jzyA17 LEU 48 H 0.06 0.49 0.34 -0.55 8.37 8.71 2jzyA17 LEU 48 HA 0.03 0.21 0.91 -0.75 4.35 4.75 2jzyA17 LEU 48 HB2 0.04 -0.02 0.07 -0.04 1.64 1.68 2jzyA17 LEU 48 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 2jzyA17 LEU 48 HG 0.07 0.04 0.20 -0.04 1.64 1.91 2jzyA17 LEU 48 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.79 2jzyA17 LEU 48 HD23 0.04 0.03 0.06 -0.04 0.89 0.98 2jzyA17 PRO 49 HA 0.05 0.21 0.54 -0.51 4.44 4.73 2jzyA17 PRO 49 HB2 0.03 -0.28 0.11 -0.04 2.28 2.10 2jzyA17 PRO 49 HB3 0.03 0.17 0.18 -0.04 2.02 2.36 2jzyA17 PRO 49 HG2 0.02 -0.10 0.04 -0.04 2.03 1.94 2jzyA17 PRO 49 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2jzyA17 PRO 49 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 2jzyA17 PRO 49 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 2jzyA17 ARG 50 H 0.04 0.15 0.25 -0.55 8.46 8.35 2jzyA17 ARG 50 HA 0.02 0.26 0.80 -0.75 4.34 4.67 2jzyA17 ARG 50 HB2 0.07 0.11 0.05 -0.04 1.90 2.08 2jzyA17 ARG 50 HB3 0.03 0.02 0.13 -0.04 1.80 1.94 2jzyA17 ARG 50 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2jzyA17 ARG 50 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 2jzyA17 ARG 50 HD2 0.01 0.09 0.00 -0.04 3.22 3.29 2jzyA17 ARG 50 HD3 -0.02 -0.10 -0.02 -0.04 3.22 3.03 2jzyA17 SER 51 H 0.01 0.09 0.13 -0.55 8.46 8.15 2jzyA17 SER 51 HA -0.03 0.10 0.41 -0.75 4.49 4.22 2jzyA17 SER 51 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2jzyA17 SER 51 HB3 -0.07 -0.06 -0.04 -0.04 3.93 3.72 2jzyA17 LEU 52 H 0.00 0.07 -0.26 -0.55 8.37 7.64 2jzyA17 LEU 52 HA -0.01 0.09 0.29 -0.75 4.35 3.96 2jzyA17 LEU 52 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2jzyA17 LEU 52 HB3 0.01 0.00 -0.04 -0.04 1.64 1.58 2jzyA17 LEU 52 HG 0.01 0.04 -0.37 -0.04 1.64 1.28 2jzyA17 LEU 52 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2jzyA17 LEU 52 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 2jzyA17 ILE 53 H 0.01 0.14 -0.41 -0.55 8.25 7.44 2jzyA17 ILE 53 HA 0.01 0.12 0.29 -0.75 4.18 3.85 2jzyA17 ILE 53 HB -0.00 0.03 0.07 -0.04 1.89 1.95 2jzyA17 ILE 53 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 2jzyA17 ILE 53 HG13 0.02 -0.02 0.01 -0.04 1.21 1.17 2jzyA17 ILE 53 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.73 2jzyA17 ILE 53 HD13 0.01 0.05 0.02 -0.04 0.88 0.91 2jzyA17 SER 54 H 0.00 0.46 -0.23 -0.55 8.46 8.15 2jzyA17 SER 54 HA 0.05 -0.05 0.35 -0.75 4.49 4.08 2jzyA17 SER 54 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.97 2jzyA17 SER 54 HB3 -0.02 0.21 0.11 -0.04 3.93 4.19 2jzyA17 SER 55 H 0.01 0.40 -0.66 -0.55 8.46 7.66 2jzyA17 SER 55 HA 0.05 -0.16 0.15 -0.75 4.49 3.77 2jzyA17 SER 55 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.84 2jzyA17 SER 55 HB3 0.00 0.19 0.01 -0.04 3.93 4.09 2jzyA17 LEU 56 H 0.03 0.39 -0.28 -0.55 8.37 7.96 2jzyA17 LEU 56 HA 0.02 0.07 0.41 -0.75 4.35 4.10 2jzyA17 LEU 56 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 2jzyA17 LEU 56 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2jzyA17 LEU 56 HG 0.02 -0.02 -0.02 -0.04 1.64 1.57 2jzyA17 LEU 56 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2jzyA17 LEU 56 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 2jzyA17 VAL 57 H 0.07 0.13 -0.86 -0.55 8.24 7.02 2jzyA17 VAL 57 HA 0.03 0.18 0.87 -0.75 4.13 4.46 2jzyA17 VAL 57 HB 0.11 -0.04 0.02 -0.04 2.12 2.17 2jzyA17 VAL 57 HG13 0.04 0.00 -0.04 -0.04 0.97 0.93 2jzyA17 VAL 57 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 2jzyA17 TRP 58 H 0.24 0.15 0.19 -0.55 7.97 7.99 2jzyA17 TRP 58 HA -0.01 0.12 0.72 -0.75 4.62 4.69 2jzyA17 TRP 58 HB2 -0.01 -0.09 0.13 -0.04 3.23 3.22 2jzyA17 TRP 58 HB3 -0.02 -0.06 0.25 -0.04 3.23 3.36 2jzyA17 TRP 58 HD1 -0.01 0.06 -0.39 -0.04 7.22 6.84 2jzyA17 TRP 58 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 2jzyA17 TRP 58 HE3 -0.01 -0.04 0.01 -0.04 7.59 7.50 2jzyA17 TRP 58 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 2jzyA17 TRP 58 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.05 2jzyA17 TRP 58 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 2jzyA17 ASN 59 H 0.23 0.23 0.13 -0.55 8.53 8.58 2jzyA17 ASN 59 HA 0.10 0.11 0.40 -0.75 4.76 4.62 2jzyA17 ASN 59 HB2 0.34 -0.10 -0.41 -0.04 2.88 2.68 2jzyA17 ASN 59 HB3 0.06 0.07 -0.06 -0.04 2.79 2.82 2jzyA17 ASN 59 HD21 0.04 -0.23 0.19 -0.04 7.03 6.99 2jzyA17 ASN 59 HD22 0.05 -0.01 0.09 -0.04 7.74 7.84 2jzyA17 MET 60 H -0.00 0.16 0.12 -0.55 8.47 8.20 2jzyA17 MET 60 HA -0.06 0.14 0.47 -0.75 4.52 4.32 2jzyA17 MET 60 HB2 -0.12 -0.07 -0.02 -0.04 2.15 1.91 2jzyA17 MET 60 HB3 -0.05 0.04 0.07 -0.04 2.03 2.06 2jzyA17 MET 60 HG2 -0.07 -0.00 0.06 -0.04 2.63 2.58 2jzyA17 MET 60 HG3 -0.17 -0.03 -0.24 -0.04 2.56 2.07 2jzyA17 MET 60 HE3 -0.12 -0.01 -0.06 -0.04 2.10 1.87 2jzyA17 ASN 61 H -0.14 0.14 0.08 -0.55 8.53 8.06 2jzyA17 ASN 61 HA -0.24 0.05 0.43 -0.75 4.76 4.24 2jzyA17 ASN 61 HB2 -0.12 0.21 -0.44 -0.04 2.88 2.49 2jzyA17 ASN 61 HB3 -0.10 0.11 -0.05 -0.04 2.79 2.71 2jzyA17 ASN 61 HD21 -0.08 0.21 0.17 -0.04 7.03 7.29 2jzyA17 ASN 61 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.71 2jzyA17 PHE 62 H -0.26 0.21 0.11 -0.55 8.34 7.85 2jzyA17 PHE 62 HA -0.01 0.04 0.38 -0.75 4.62 4.28 2jzyA17 PHE 62 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 2jzyA17 PHE 62 HB3 -0.01 0.04 0.07 -0.04 3.06 3.12 2jzyA17 PHE 62 HD2 -0.01 0.00 0.05 -0.04 7.28 7.29 2jzyA17 PHE 62 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 2jzyA17 PHE 62 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 2jzyA17 ASP 63 H 0.06 0.04 -0.39 -0.55 8.40 7.57 2jzyA17 ASP 63 HA 0.04 0.14 0.84 -0.75 4.63 4.89 2jzyA17 ASP 63 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 2jzyA17 ASP 63 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2jzyA17 SER 64 H 0.00 0.17 0.13 -0.55 8.46 8.22 2jzyA17 SER 64 HA -0.04 0.03 0.34 -0.75 4.49 4.07 2jzyA17 SER 64 HB2 -0.02 -0.14 -0.02 -0.04 3.95 3.73 2jzyA17 SER 64 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 2jzyA17 ASP 65 H -0.10 0.15 0.18 -0.55 8.40 8.09 2jzyA17 ASP 65 HA -0.18 0.15 0.45 -0.75 4.63 4.29 2jzyA17 ASP 65 HB2 -0.19 -0.10 0.24 -0.04 2.71 2.61 2jzyA17 ASP 65 HB3 -0.39 0.05 0.09 -0.04 2.70 2.41 2jzyA17 THR 66 H -0.10 0.36 0.32 -0.55 8.28 8.31 2jzyA17 THR 66 HA -0.05 0.08 0.30 -0.75 4.39 3.97 2jzyA17 THR 66 HB -0.08 0.02 0.01 -0.04 4.32 4.24 2jzyA17 THR 66 HG23 -0.08 -0.02 -0.26 -0.04 1.22 0.82 2jzyA17 ASN 67 H -0.05 0.12 -0.86 -0.55 8.53 7.20 2jzyA17 ASN 67 HA -0.03 -0.11 0.18 -0.75 4.76 4.05 2jzyA17 ASN 67 HB2 -0.01 0.21 -0.10 -0.04 2.88 2.94 2jzyA17 ASN 67 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.79 2jzyA17 ASN 67 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 2jzyA17 ASN 67 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2jzyA17 VAL 68 H -0.05 0.64 -0.27 -0.55 8.24 8.01 2jzyA17 VAL 68 HA -0.01 0.14 0.39 -0.75 4.13 3.91 2jzyA17 VAL 68 HB -0.01 0.16 0.06 -0.04 2.12 2.29 2jzyA17 VAL 68 HG13 0.01 -0.04 -0.01 -0.04 0.97 0.88 2jzyA17 VAL 68 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.99 2jzyA17 ILE 69 H -0.04 0.04 -0.27 -0.55 8.25 7.44 2jzyA17 ILE 69 HA -0.05 0.15 0.43 -0.75 4.18 3.95 2jzyA17 ILE 69 HB -0.07 -0.10 0.08 -0.04 1.89 1.75 2jzyA17 ILE 69 HG12 -0.02 -0.09 0.04 -0.04 1.49 1.38 2jzyA17 ILE 69 HG13 -0.02 0.17 0.05 -0.04 1.21 1.36 2jzyA17 ILE 69 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.68 2jzyA17 ILE 69 HD13 0.01 0.02 -0.15 -0.04 0.88 0.71 2jzyA17 ASP 70 H -0.10 0.07 -0.11 -0.55 8.40 7.70 2jzyA17 ASP 70 HA -0.46 0.08 0.35 -0.75 4.63 3.85 2jzyA17 ASP 70 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 2jzyA17 ASP 70 HB3 -0.04 0.04 0.09 -0.04 2.70 2.76 2jzyA17 VAL 71 H -0.06 0.40 -0.39 -0.55 8.24 7.64 2jzyA17 VAL 71 HA -0.03 0.05 0.46 -0.75 4.13 3.86 2jzyA17 VAL 71 HB -0.02 0.08 0.07 -0.04 2.12 2.21 2jzyA17 VAL 71 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.88 2jzyA17 VAL 71 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2jzyA17 ALA 72 H -0.06 0.32 -0.40 -0.55 8.40 7.72 2jzyA17 ALA 72 HA -0.03 0.03 0.46 -0.75 4.34 4.04 2jzyA17 ALA 72 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 2jzyA17 VAL 73 H -0.11 0.44 -0.21 -0.55 8.24 7.81 2jzyA17 VAL 73 HA -0.07 0.07 0.50 -0.75 4.13 3.87 2jzyA17 VAL 73 HB -0.18 0.09 0.05 -0.04 2.12 2.04 2jzyA17 VAL 73 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 2jzyA17 VAL 73 HG23 -0.18 0.05 -0.06 -0.04 0.95 0.71 2jzyA17 ARG 74 H -0.06 0.42 -0.14 -0.55 8.46 8.13 2jzyA17 ARG 74 HA -0.00 0.07 0.49 -0.75 4.34 4.14 2jzyA17 ARG 74 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 2jzyA17 ARG 74 HB3 0.00 0.00 0.01 -0.04 1.80 1.78 2jzyA17 ARG 74 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 2jzyA17 ARG 74 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 2jzyA17 ARG 74 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2jzyA17 ARG 74 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 2jzyA17 ARG 75 H -0.03 0.52 -0.18 -0.55 8.46 8.22 2jzyA17 ARG 75 HA -0.02 0.08 0.43 -0.75 4.34 4.08 2jzyA17 ARG 75 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 2jzyA17 ARG 75 HB3 -0.02 0.12 0.15 -0.04 1.80 2.01 2jzyA17 ARG 75 HG2 -0.03 0.02 0.27 -0.04 1.67 1.89 2jzyA17 ARG 75 HG3 -0.04 -0.02 -0.15 -0.04 1.67 1.42 2jzyA17 ARG 75 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 2jzyA17 ARG 75 HD3 -0.02 -0.10 0.01 -0.04 3.22 3.08 2jzyA17 LEU 76 H -0.05 0.35 -0.31 -0.55 8.37 7.81 2jzyA17 LEU 76 HA -0.08 0.08 0.49 -0.75 4.35 4.10 2jzyA17 LEU 76 HB2 -0.11 -0.08 0.10 -0.04 1.64 1.51 2jzyA17 LEU 76 HB3 -0.07 0.23 0.21 -0.04 1.64 1.96 2jzyA17 LEU 76 HG -0.06 0.17 0.07 -0.04 1.64 1.79 2jzyA17 LEU 76 HD13 -0.10 -0.02 -0.24 -0.04 0.93 0.52 2jzyA17 LEU 76 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 2jzyA17 ARG 77 H -0.04 0.39 -0.33 -0.55 8.46 7.92 2jzyA17 ARG 77 HA -0.05 -0.01 0.44 -0.75 4.34 3.98 2jzyA17 ARG 77 HB2 -0.01 0.22 0.18 -0.04 1.90 2.25 2jzyA17 ARG 77 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 2jzyA17 ARG 77 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 2jzyA17 ARG 77 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 2jzyA17 ARG 77 HD2 0.01 0.04 -0.45 -0.04 3.22 2.78 2jzyA17 ARG 77 HD3 0.02 0.02 -0.44 -0.04 3.22 2.78 2jzyA17 SER 78 H -0.02 0.50 -0.23 -0.55 8.46 8.17 2jzyA17 SER 78 HA -0.00 0.04 0.49 -0.75 4.49 4.27 2jzyA17 SER 78 HB2 -0.00 0.07 0.12 -0.04 3.95 4.09 2jzyA17 SER 78 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2jzyA17 LYS 79 H -0.05 0.12 -0.98 -0.55 8.42 6.95 2jzyA17 LYS 79 HA -0.03 0.11 0.61 -0.75 4.32 4.26 2jzyA17 LYS 79 HB2 -0.08 0.04 0.27 -0.04 1.87 2.06 2jzyA17 LYS 79 HB3 -0.11 -0.04 0.02 -0.04 1.79 1.63 2jzyA17 LYS 79 HG2 -0.03 -0.03 0.09 -0.04 1.46 1.45 2jzyA17 LYS 79 HG3 -0.03 0.09 0.03 -0.04 1.46 1.51 2jzyA17 LYS 79 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2jzyA17 LYS 79 HD3 -0.06 -0.06 -0.06 -0.04 1.68 1.47 2jzyA17 LYS 79 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.80 2jzyA17 LYS 79 HE3 -0.11 0.07 0.03 -0.04 2.99 2.94 2jzyA17 ILE 80 H -0.10 0.10 -0.09 -0.55 8.25 7.62 2jzyA17 ILE 80 HA -0.18 0.17 0.67 -0.75 4.18 4.10 2jzyA17 ILE 80 HB -0.38 0.12 -0.01 -0.04 1.89 1.58 2jzyA17 ILE 80 HG12 -1.54 -0.04 0.07 -0.04 1.49 -0.06 2jzyA17 ILE 80 HG13 -0.92 0.01 0.03 -0.04 1.21 0.29 2jzyA17 ILE 80 HG23 -0.30 -0.01 0.02 -0.04 0.93 0.60 2jzyA17 ILE 80 HD13 -0.55 0.00 -0.21 -0.04 0.88 0.08 2jzyA17 ASP 81 H -0.11 0.18 0.28 -0.55 8.40 8.21 2jzyA17 ASP 81 HA 0.07 -0.02 0.52 -0.75 4.63 4.45 2jzyA17 ASP 81 HB2 -0.05 -0.07 0.18 -0.04 2.71 2.73 2jzyA17 ASP 81 HB3 -0.01 0.09 0.15 -0.04 2.70 2.90 2jzyA17 ASP 82 H 0.01 -0.02 -0.49 -0.55 8.40 7.35 2jzyA17 ASP 82 HA 0.03 0.02 0.29 -0.75 4.63 4.22 2jzyA17 ASP 82 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2jzyA17 ASP 82 HB3 0.05 -0.02 -0.07 -0.04 2.70 2.62 2jzyA17 ASP 83 H 0.16 0.05 -0.27 -0.55 8.40 7.79 2jzyA17 ASP 83 HA 0.05 0.23 0.86 -0.75 4.63 5.02 2jzyA17 ASP 83 HB2 0.07 -0.04 -0.11 -0.04 2.71 2.59 2jzyA17 ASP 83 HB3 0.09 0.01 -0.05 -0.04 2.70 2.71 2jzyA17 PHE 84 H 0.39 0.13 0.10 -0.55 8.34 8.41 2jzyA17 PHE 84 HA 0.00 0.03 0.38 -0.75 4.62 4.27 2jzyA17 PHE 84 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 2jzyA17 PHE 84 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.92 2jzyA17 PHE 84 HD2 -0.00 -0.02 0.07 -0.04 7.28 7.29 2jzyA17 PHE 84 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 2jzyA17 PHE 84 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 2jzyA17 GLU 85 H 0.14 0.34 -0.28 -0.55 8.60 8.24 2jzyA17 GLU 85 HA 0.05 0.12 0.61 -0.75 4.29 4.32 2jzyA17 GLU 85 HB2 0.08 -0.10 -0.06 -0.04 2.09 1.97 2jzyA17 GLU 85 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 2jzyA17 GLU 85 HG2 0.10 0.21 -0.27 -0.04 2.34 2.34 2jzyA17 GLU 85 HG3 0.06 -0.13 -0.11 -0.04 2.34 2.12 2jzyA17 PRO 86 HA 0.03 0.18 0.38 -0.51 4.44 4.52 2jzyA17 PRO 86 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 2jzyA17 PRO 86 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 2jzyA17 PRO 86 HG2 0.03 -0.06 -0.08 -0.04 2.03 1.89 2jzyA17 PRO 86 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2jzyA17 PRO 86 HD2 0.04 0.02 0.16 -0.04 3.68 3.85 2jzyA17 PRO 86 HD3 0.03 0.21 0.13 -0.04 3.65 3.98 2jzyA17 LYS 87 H 0.04 0.14 0.10 -0.55 8.42 8.14 2jzyA17 LYS 87 HA 0.05 0.10 0.60 -0.75 4.32 4.31 2jzyA17 LYS 87 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 2jzyA17 LYS 87 HB3 0.02 0.04 0.12 -0.04 1.79 1.94 2jzyA17 LYS 87 HG2 0.03 0.01 0.13 -0.04 1.46 1.58 2jzyA17 LYS 87 HG3 0.06 -0.06 0.19 -0.04 1.46 1.62 2jzyA17 LYS 87 HD2 0.01 0.05 0.08 -0.04 1.69 1.80 2jzyA17 LYS 87 HD3 -0.02 0.01 0.06 -0.04 1.68 1.69 2jzyA17 LYS 87 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2jzyA17 LYS 87 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2jzyA17 LEU 88 H 0.06 0.41 0.13 -0.55 8.37 8.43 2jzyA17 LEU 88 HA 0.10 0.17 0.53 -0.75 4.35 4.39 2jzyA17 LEU 88 HB2 0.05 0.03 0.00 -0.04 1.64 1.69 2jzyA17 LEU 88 HB3 0.05 -0.09 -0.08 -0.04 1.64 1.47 2jzyA17 LEU 88 HG 0.03 -0.09 -0.12 -0.04 1.64 1.42 2jzyA17 LEU 88 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 2jzyA17 LEU 88 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.74 2jzyA17 ILE 89 H 0.09 -0.01 -0.18 -0.55 8.25 7.61 2jzyA17 ILE 89 HA 0.14 0.05 0.51 -0.75 4.18 4.13 2jzyA17 ILE 89 HB 0.07 -0.00 0.05 -0.04 1.89 1.98 2jzyA17 ILE 89 HG12 0.09 0.01 -0.04 -0.04 1.49 1.51 2jzyA17 ILE 89 HG13 0.06 -0.06 0.03 -0.04 1.21 1.21 2jzyA17 ILE 89 HG23 0.23 -0.01 -0.17 -0.04 0.93 0.94 2jzyA17 ILE 89 HD13 0.05 0.00 -0.09 -0.04 0.88 0.81 2jzyA17 HIS 90 H 0.16 0.49 0.39 -0.55 8.41 8.91 2jzyA17 HIS 90 HA -0.04 0.12 0.83 -0.75 4.63 4.78 2jzyA17 HIS 90 HB2 -0.01 0.04 -0.06 -0.04 3.26 3.20 2jzyA17 HIS 90 HB3 -0.03 -0.06 -0.16 -0.04 3.20 2.90 2jzyA17 HIS 90 HD2 0.01 0.04 -0.70 -0.04 6.97 6.26 2jzyA17 HIS 90 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.60 2jzyA17 THR 91 H -0.17 0.25 0.12 -0.55 8.28 7.94 2jzyA17 THR 91 HA -0.26 0.07 0.93 -0.75 4.39 4.37 2jzyA17 THR 91 HB -0.35 -0.01 0.04 -0.04 4.32 3.97 2jzyA17 THR 91 HG23 -0.35 -0.04 -0.09 -0.04 1.22 0.69 2jzyA17 VAL 92 H -0.10 0.09 -0.02 -0.55 8.24 7.66 2jzyA17 VAL 92 HA -0.04 0.19 0.77 -0.75 4.13 4.30 2jzyA17 VAL 92 HB -0.02 -0.12 -0.02 -0.04 2.12 1.92 2jzyA17 VAL 92 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.69 2jzyA17 VAL 92 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 2jzyA17 ARG 93 H -0.04 0.22 0.09 -0.55 8.46 8.18 2jzyA17 ARG 93 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 2jzyA17 ARG 93 HB2 -0.02 0.02 0.19 -0.04 1.90 2.05 2jzyA17 ARG 93 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 2jzyA17 ARG 93 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.61 2jzyA17 ARG 93 HG3 -0.02 0.04 0.05 -0.04 1.67 1.69 2jzyA17 ARG 93 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 2jzyA17 ARG 93 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 2jzyA17 GLY 94 H -0.02 0.06 0.32 -0.55 8.43 8.24 2jzyA17 GLY 94 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 2jzyA17 GLY 94 HA3 -0.00 0.22 0.87 -0.51 4.01 4.58 2jzyA17 ALA 95 H -0.01 0.05 0.12 -0.55 8.40 8.01 2jzyA17 ALA 95 HA 0.01 0.19 0.72 -0.75 4.34 4.51 2jzyA17 ALA 95 HB3 -0.00 -0.00 -0.09 -0.04 1.41 1.27 2jzyA17 GLY 96 H -0.01 0.16 0.05 -0.55 8.43 8.08 2jzyA17 GLY 96 HA2 0.08 -0.07 0.38 -0.51 4.01 3.89 2jzyA17 GLY 96 HA3 0.08 0.35 0.53 -0.51 4.01 4.46 2jzyA17 TYR 97 H 0.12 0.57 0.24 -0.55 8.29 8.67 2jzyA17 TYR 97 HA 0.02 0.07 0.75 -0.75 4.56 4.64 2jzyA17 TYR 97 HB2 0.01 -0.06 -0.17 -0.04 3.06 2.79 2jzyA17 TYR 97 HB3 0.02 0.04 -0.08 -0.04 2.98 2.92 2jzyA17 TYR 97 HD2 0.01 0.00 -0.12 -0.04 7.15 7.00 2jzyA17 TYR 97 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 2jzyA17 VAL 98 H 0.07 0.60 0.38 -0.55 8.24 8.74 2jzyA17 VAL 98 HA 0.08 0.19 0.77 -0.75 4.13 4.41 2jzyA17 VAL 98 HB 0.04 -0.11 -0.31 -0.04 2.12 1.69 2jzyA17 VAL 98 HG13 0.03 0.02 -0.27 -0.04 0.97 0.70 2jzyA17 VAL 98 HG23 0.03 0.00 -0.20 -0.04 0.95 0.74 2jzyA17 LEU 99 H 0.05 0.23 0.15 -0.55 8.37 8.26 2jzyA17 LEU 99 HA 0.08 0.20 1.01 -0.75 4.35 4.89 2jzyA17 LEU 99 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.58 2jzyA17 LEU 99 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.54 2jzyA17 LEU 99 HG 0.02 -0.00 -0.26 -0.04 1.64 1.36 2jzyA17 LEU 99 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.70 2jzyA17 LEU 99 HD23 0.03 -0.01 0.04 -0.04 0.89 0.92 2jzyA17 GLU 100 H 0.03 0.65 0.24 -0.55 8.60 8.97 2jzyA17 GLU 100 HA -0.03 -0.03 0.44 -0.75 4.29 3.91 2jzyA17 GLU 100 HB2 -0.05 0.05 -0.44 -0.04 2.09 1.61 2jzyA17 GLU 100 HB3 -0.18 0.06 -0.15 -0.04 1.99 1.67 2jzyA17 GLU 100 HG2 -0.04 -0.08 0.18 -0.04 2.34 2.35 2jzyA17 GLU 100 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 2jzyA17 ILE 101 H -0.05 0.10 0.15 -0.55 8.25 7.90 2jzyA17 ILE 101 HA -0.02 0.19 0.70 -0.75 4.18 4.30 2jzyA17 ILE 101 HB -0.01 -0.13 0.16 -0.04 1.89 1.87 2jzyA17 ILE 101 HG12 -0.02 0.05 0.09 -0.04 1.49 1.58 2jzyA17 ILE 101 HG13 -0.03 0.06 -0.11 -0.04 1.21 1.09 2jzyA17 ILE 101 HG23 0.00 -0.04 0.02 -0.04 0.93 0.87 2jzyA17 ILE 101 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2jzyA17 ARG 102 H -0.01 0.07 0.17 -0.55 8.46 8.14 2jzyA17 ARG 102 HA -0.06 0.28 0.75 -0.75 4.34 4.56 2jzyA17 ARG 102 HB2 0.03 -0.06 0.11 -0.04 1.90 1.94 2jzyA17 ARG 102 HB3 0.02 0.04 -0.02 -0.04 1.80 1.81 2jzyA17 ARG 102 HG2 0.10 0.06 -0.11 -0.04 1.67 1.68 2jzyA17 ARG 102 HG3 0.13 0.00 0.00 -0.04 1.67 1.76 2jzyA17 ARG 102 HD2 -0.04 0.07 -0.01 -0.04 3.22 3.20 2jzyA17 ARG 102 HD3 0.20 -0.00 -0.03 -0.04 3.22 3.34 2jzyA17 GLU 103 H -0.00 -0.06 0.08 -0.55 8.60 8.07 2jzyA17 GLU 103 HA -0.00 0.12 0.37 -0.75 4.29 4.03 2jzyA17 GLU 103 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 2jzyA17 GLU 103 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 2jzyA17 GLU 103 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 2jzyA17 GLU 103 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.15 2jzyA17 GLU 104 H -0.02 -0.08 -0.71 -0.55 8.60 7.24 2jzyA17 GLU 104 HA -0.01 0.08 0.11 -0.75 4.29 3.72 2jzyA17 GLU 104 HB2 -0.02 -0.11 -0.04 -0.04 2.09 1.88 2jzyA17 GLU 104 HB3 -0.03 0.14 -0.09 -0.04 1.99 1.97 2jzyA17 GLU 104 HG2 -0.02 0.01 0.00 -0.04 2.34 2.28 2jzyA17 GLU 104 HG3 -0.02 0.04 0.00 -0.04 2.34 2.32