============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 20 0.900 -12.519 2.480 5.703 -99.200 -91.000 HIS 29 0.900 2.179 8.687 1.867 -99.200 -91.000 TYR 34 0.840 -7.244 2.877 -7.519 -99.200 -91.000 HIS 45 0.900 -1.959 -2.434 -9.110 -99.200 -91.000 TYR 48 0.840 6.224 3.276 -6.282 -99.200 -91.000 HIS 60 0.900 10.140 2.290 6.858 -99.200 -91.000 PHE 67 1.000 -2.647 -2.978 8.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA17 MET 1 HA 0.01 -0.12 0.20 -0.75 4.52 3.86 1yjuA17 MET 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1yjuA17 MET 1 HB3 0.00 -0.00 -0.04 -0.04 2.03 1.96 1yjuA17 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.61 1yjuA17 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.56 1yjuA17 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1yjuA17 GLY 2 H 0.01 -0.03 0.11 -0.55 8.43 7.98 1yjuA17 GLY 2 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1yjuA17 GLY 2 HA3 0.01 0.13 0.73 -0.51 4.01 4.37 1yjuA17 ASP 3 H 0.02 -0.11 0.10 -0.55 8.40 7.86 1yjuA17 ASP 3 HA -0.00 0.12 0.19 -0.75 4.63 4.18 1yjuA17 ASP 3 HB2 0.03 0.08 0.03 -0.04 2.71 2.80 1yjuA17 ASP 3 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1yjuA17 GLY 4 H -0.04 0.04 0.19 -0.55 8.43 8.07 1yjuA17 GLY 4 HA2 0.01 -0.02 0.48 -0.51 4.01 3.97 1yjuA17 GLY 4 HA3 -0.15 0.02 0.49 -0.51 4.01 3.86 1yjuA17 VAL 5 H 0.24 0.23 0.29 -0.55 8.24 8.46 1yjuA17 VAL 5 HA 0.14 0.09 0.59 -0.75 4.13 4.20 1yjuA17 VAL 5 HB 0.10 0.13 0.02 -0.04 2.12 2.33 1yjuA17 VAL 5 HG13 0.06 0.00 -0.03 -0.04 0.97 0.96 1yjuA17 VAL 5 HG23 -0.11 -0.03 -0.09 -0.04 0.95 0.69 1yjuA17 LEU 6 H -0.15 0.67 0.35 -0.55 8.37 8.69 1yjuA17 LEU 6 HA -0.21 0.11 0.72 -0.75 4.35 4.22 1yjuA17 LEU 6 HB2 -1.06 0.02 -0.06 -0.04 1.64 0.50 1yjuA17 LEU 6 HB3 -0.49 0.03 0.09 -0.04 1.64 1.23 1yjuA17 LEU 6 HG -0.28 -0.03 -0.35 -0.04 1.64 0.94 1yjuA17 LEU 6 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.62 1yjuA17 LEU 6 HD23 -0.49 -0.02 -0.09 -0.04 0.89 0.24 1yjuA17 GLU 7 H -0.16 0.33 0.23 -0.55 8.60 8.45 1yjuA17 GLU 7 HA -0.17 0.37 0.81 -0.75 4.29 4.55 1yjuA17 GLU 7 HB2 -0.07 0.14 0.07 -0.04 2.09 2.19 1yjuA17 GLU 7 HB3 -0.06 -0.02 -0.01 -0.04 1.99 1.86 1yjuA17 GLU 7 HG2 -0.27 -0.00 0.12 -0.04 2.34 2.14 1yjuA17 GLU 7 HG3 -0.12 0.03 -0.06 -0.04 2.34 2.15 1yjuA17 LEU 8 H -0.09 0.51 0.24 -0.55 8.37 8.48 1yjuA17 LEU 8 HA -0.07 0.15 0.66 -0.75 4.35 4.34 1yjuA17 LEU 8 HB2 -0.07 -0.02 -0.35 -0.04 1.64 1.17 1yjuA17 LEU 8 HB3 -0.10 -0.03 -0.20 -0.04 1.64 1.27 1yjuA17 LEU 8 HG -0.11 0.04 -0.07 -0.04 1.64 1.47 1yjuA17 LEU 8 HD13 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1yjuA17 LEU 8 HD23 -0.10 -0.00 -0.20 -0.04 0.89 0.55 1yjuA17 VAL 9 H -0.04 0.74 0.24 -0.55 8.24 8.63 1yjuA17 VAL 9 HA -0.04 0.22 0.93 -0.75 4.13 4.49 1yjuA17 VAL 9 HB -0.02 -0.00 0.15 -0.04 2.12 2.20 1yjuA17 VAL 9 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1yjuA17 VAL 9 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 1yjuA17 VAL 10 H -0.06 0.81 0.33 -0.55 8.24 8.77 1yjuA17 VAL 10 HA -0.02 0.15 0.87 -0.75 4.13 4.37 1yjuA17 VAL 10 HB -0.16 -0.06 -0.13 -0.04 2.12 1.73 1yjuA17 VAL 10 HG13 -0.25 0.00 -0.18 -0.04 0.97 0.50 1yjuA17 VAL 10 HG23 -0.11 -0.01 -0.21 -0.04 0.95 0.58 1yjuA17 ARG 11 H 0.04 0.74 0.24 -0.55 8.46 8.93 1yjuA17 ARG 11 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1yjuA17 ARG 11 HB2 0.02 -0.00 0.08 -0.04 1.90 1.96 1yjuA17 ARG 11 HB3 0.01 0.11 0.03 -0.04 1.80 1.90 1yjuA17 ARG 11 HG2 0.03 0.01 -0.18 -0.04 1.67 1.49 1yjuA17 ARG 11 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 1yjuA17 ARG 11 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1yjuA17 ARG 11 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 1yjuA17 GLY 12 H 0.03 0.12 0.14 -0.55 8.43 8.17 1yjuA17 GLY 12 HA2 0.11 0.06 0.30 -0.51 4.01 3.98 1yjuA17 GLY 12 HA3 0.30 0.23 0.77 -0.51 4.01 4.81 1yjuA17 MET 13 H -0.08 -0.04 -0.00 -0.55 8.47 7.80 1yjuA17 MET 13 HA -0.18 0.08 0.55 -0.75 4.52 4.22 1yjuA17 MET 13 HB2 -0.08 0.03 0.01 -0.04 2.15 2.06 1yjuA17 MET 13 HB3 -0.11 -0.09 -0.00 -0.04 2.03 1.79 1yjuA17 MET 13 HG2 -0.43 0.05 -0.16 -0.04 2.63 2.06 1yjuA17 MET 13 HG3 -0.23 0.03 -0.14 -0.04 2.56 2.19 1yjuA17 MET 13 HE3 -0.13 0.04 -0.42 -0.04 2.10 1.55 1yjuA17 THR 14 H 0.01 0.10 0.00 -0.55 8.28 7.84 1yjuA17 THR 14 HA 0.01 0.05 0.50 -0.75 4.39 4.20 1yjuA17 THR 14 HB 0.05 0.17 -0.11 -0.04 4.32 4.38 1yjuA17 THR 14 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 1yjuA17 CYS 15 H 0.00 0.10 -0.00 -0.55 8.50 8.06 1yjuA17 CYS 15 HA 0.00 -0.03 0.37 -0.75 4.58 4.17 1yjuA17 CYS 15 HB2 0.01 0.00 -0.21 -0.04 2.97 2.73 1yjuA17 CYS 15 HB3 0.02 0.18 0.06 -0.04 2.97 3.19 1yjuA17 ALA 16 H -0.00 0.06 0.13 -0.55 8.40 8.04 1yjuA17 ALA 16 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 1yjuA17 ALA 16 HB3 -0.03 0.08 0.13 -0.04 1.41 1.55 1yjuA17 SER 17 H 0.05 0.17 0.22 -0.55 8.46 8.34 1yjuA17 SER 17 HA 0.33 0.05 0.40 -0.75 4.49 4.52 1yjuA17 SER 17 HB2 0.12 0.04 0.05 -0.04 3.95 4.12 1yjuA17 SER 17 HB3 0.09 0.08 0.11 -0.04 3.93 4.17 1yjuA17 CYS 18 H 0.08 0.33 0.19 -0.55 8.50 8.56 1yjuA17 CYS 18 HA 0.17 0.12 0.48 -0.75 4.58 4.59 1yjuA17 CYS 18 HB2 -0.08 -0.13 0.13 -0.04 2.97 2.84 1yjuA17 CYS 18 HB3 -0.39 0.05 -0.02 -0.04 2.97 2.56 1yjuA17 VAL 19 H 0.02 0.61 -0.41 -0.55 8.24 7.91 1yjuA17 VAL 19 HA -0.05 0.07 0.27 -0.75 4.13 3.66 1yjuA17 VAL 19 HB 0.05 -0.19 -0.13 -0.04 2.12 1.81 1yjuA17 VAL 19 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1yjuA17 VAL 19 HG23 -0.03 0.05 0.09 -0.04 0.95 1.01 1yjuA17 HIS 20 H 0.27 0.05 -0.22 -0.55 8.41 7.97 1yjuA17 HIS 20 HA -0.01 0.02 0.23 -0.75 4.63 4.11 1yjuA17 HIS 20 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 1yjuA17 HIS 20 HB3 0.00 -0.05 0.07 -0.04 3.20 3.18 1yjuA17 HIS 20 HD2 0.01 -0.10 0.10 -0.04 6.97 6.94 1yjuA17 HIS 20 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 1yjuA17 LYS 21 H -0.10 0.55 -0.32 -0.55 8.42 8.00 1yjuA17 LYS 21 HA -0.22 0.01 0.45 -0.75 4.32 3.80 1yjuA17 LYS 21 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.74 1yjuA17 LYS 21 HB3 0.04 0.07 0.14 -0.04 1.79 2.00 1yjuA17 LYS 21 HG2 0.06 0.01 -0.24 -0.04 1.46 1.25 1yjuA17 LYS 21 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1yjuA17 LYS 21 HD2 0.06 -0.05 -0.07 -0.04 1.69 1.59 1yjuA17 LYS 21 HD3 0.23 -0.03 -0.06 -0.04 1.68 1.77 1yjuA17 LYS 21 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.86 1yjuA17 LYS 21 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1yjuA17 ILE 22 H 0.01 0.66 -0.14 -0.55 8.25 8.24 1yjuA17 ILE 22 HA 0.06 0.04 0.37 -0.75 4.18 3.89 1yjuA17 ILE 22 HB -0.05 0.08 0.15 -0.04 1.89 2.02 1yjuA17 ILE 22 HG12 0.16 -0.01 -0.05 -0.04 1.49 1.54 1yjuA17 ILE 22 HG13 0.09 0.13 0.04 -0.04 1.21 1.43 1yjuA17 ILE 22 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1yjuA17 ILE 22 HD13 -0.49 -0.04 -0.19 -0.04 0.88 0.11 1yjuA17 GLU 23 H -0.02 0.59 -0.03 -0.55 8.60 8.60 1yjuA17 GLU 23 HA -0.06 -0.05 0.18 -0.75 4.29 3.61 1yjuA17 GLU 23 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1yjuA17 GLU 23 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 1yjuA17 GLU 23 HG2 -0.09 -0.06 -0.17 -0.04 2.34 1.99 1yjuA17 GLU 23 HG3 -0.03 0.12 -0.01 -0.04 2.34 2.38 1yjuA17 SER 24 H -0.01 0.61 -0.12 -0.55 8.46 8.40 1yjuA17 SER 24 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 1yjuA17 SER 24 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 1yjuA17 SER 24 HB3 -0.05 0.11 0.17 -0.04 3.93 4.12 1yjuA17 SER 25 H -0.00 0.61 -0.10 -0.55 8.46 8.42 1yjuA17 SER 25 HA 0.04 -0.03 0.27 -0.75 4.49 4.01 1yjuA17 SER 25 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 1yjuA17 SER 25 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 1yjuA17 LEU 26 H 0.01 0.72 -0.15 -0.55 8.37 8.40 1yjuA17 LEU 26 HA -0.02 -0.01 0.29 -0.75 4.35 3.86 1yjuA17 LEU 26 HB2 -0.07 0.09 0.02 -0.04 1.64 1.63 1yjuA17 LEU 26 HB3 -0.18 -0.11 -0.08 -0.04 1.64 1.22 1yjuA17 LEU 26 HG -0.01 0.18 -0.02 -0.04 1.64 1.75 1yjuA17 LEU 26 HD13 -0.07 -0.04 -0.17 -0.04 0.93 0.60 1yjuA17 LEU 26 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1yjuA17 THR 27 H -0.01 0.62 -0.04 -0.55 8.28 8.30 1yjuA17 THR 27 HA -0.01 0.05 0.33 -0.75 4.39 4.01 1yjuA17 THR 27 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 1yjuA17 THR 27 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 1yjuA17 LYS 28 H 0.07 0.43 -0.46 -0.55 8.42 7.91 1yjuA17 LYS 28 HA 0.05 -0.01 0.34 -0.75 4.32 3.95 1yjuA17 LYS 28 HB2 0.08 0.14 0.05 -0.04 1.87 2.09 1yjuA17 LYS 28 HB3 0.04 -0.09 0.08 -0.04 1.79 1.78 1yjuA17 LYS 28 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1yjuA17 LYS 28 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 1yjuA17 LYS 28 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1yjuA17 LYS 28 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.52 1yjuA17 LYS 28 HE2 0.02 0.00 -0.02 -0.04 2.99 2.94 1yjuA17 LYS 28 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1yjuA17 HIS 29 H 0.27 0.62 -0.32 -0.55 8.41 8.44 1yjuA17 HIS 29 HA 0.01 0.04 0.48 -0.75 4.63 4.41 1yjuA17 HIS 29 HB2 0.02 -0.03 0.11 -0.04 3.26 3.33 1yjuA17 HIS 29 HB3 0.02 -0.06 0.03 -0.04 3.20 3.15 1yjuA17 HIS 29 HD2 0.02 0.23 0.15 -0.04 6.97 7.32 1yjuA17 HIS 29 HE1 0.04 -0.04 -0.13 -0.04 7.75 7.57 1yjuA17 ARG 30 H 0.10 0.63 -0.33 -0.55 8.46 8.30 1yjuA17 ARG 30 HA 0.05 0.10 0.23 -0.75 4.34 3.96 1yjuA17 ARG 30 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 1yjuA17 ARG 30 HB3 0.05 0.11 -0.19 -0.04 1.80 1.73 1yjuA17 ARG 30 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1yjuA17 ARG 30 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 1yjuA17 ARG 30 HD2 0.03 0.01 0.06 -0.04 3.22 3.28 1yjuA17 ARG 30 HD3 0.05 0.10 -0.21 -0.04 3.22 3.11 1yjuA17 GLY 31 H 0.12 0.02 -0.72 -0.55 8.43 7.30 1yjuA17 GLY 31 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1yjuA17 GLY 31 HA3 0.06 0.01 0.08 -0.51 4.01 3.65 1yjuA17 ILE 32 H -0.00 0.11 -0.19 -0.55 8.25 7.62 1yjuA17 ILE 32 HA 0.02 0.09 0.52 -0.75 4.18 4.05 1yjuA17 ILE 32 HB -0.09 0.10 -0.27 -0.04 1.89 1.58 1yjuA17 ILE 32 HG12 -0.17 -0.03 -0.17 -0.04 1.49 1.08 1yjuA17 ILE 32 HG13 -0.04 -0.01 -0.24 -0.04 1.21 0.88 1yjuA17 ILE 32 HG23 -0.08 -0.01 -0.32 -0.04 0.93 0.48 1yjuA17 ILE 32 HD13 -0.47 0.01 -0.08 -0.04 0.88 0.30 1yjuA17 LEU 33 H 0.05 0.69 0.25 -0.55 8.37 8.81 1yjuA17 LEU 33 HA 0.06 0.08 0.34 -0.75 4.35 4.08 1yjuA17 LEU 33 HB2 0.08 0.05 0.09 -0.04 1.64 1.83 1yjuA17 LEU 33 HB3 0.07 -0.07 0.06 -0.04 1.64 1.66 1yjuA17 LEU 33 HG 0.03 0.16 -0.02 -0.04 1.64 1.77 1yjuA17 LEU 33 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1yjuA17 LEU 33 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1yjuA17 TYR 34 H 0.06 0.22 -0.08 -0.55 8.29 7.95 1yjuA17 TYR 34 HA 0.03 0.15 0.24 -0.75 4.56 4.23 1yjuA17 TYR 34 HB2 0.04 0.18 -0.06 -0.04 3.06 3.17 1yjuA17 TYR 34 HB3 0.07 -0.07 -0.03 -0.04 2.98 2.90 1yjuA17 TYR 34 HD2 0.04 0.06 -0.03 -0.04 7.15 7.17 1yjuA17 TYR 34 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 1yjuA17 CYS 35 H -1.61 0.28 0.03 -0.55 8.50 6.66 1yjuA17 CYS 35 HA -0.26 0.24 0.77 -0.75 4.58 4.58 1yjuA17 CYS 35 HB2 -0.17 -0.07 -0.07 -0.04 2.97 2.62 1yjuA17 CYS 35 HB3 -0.18 0.06 -0.23 -0.04 2.97 2.58 1yjuA17 SER 36 H -0.11 0.74 0.20 -0.55 8.46 8.73 1yjuA17 SER 36 HA -0.04 0.11 0.62 -0.75 4.49 4.43 1yjuA17 SER 36 HB2 0.13 0.03 0.20 -0.04 3.95 4.26 1yjuA17 SER 36 HB3 0.07 -0.04 0.05 -0.04 3.93 3.97 1yjuA17 VAL 37 H -0.04 0.21 -0.10 -0.55 8.24 7.77 1yjuA17 VAL 37 HA -0.04 0.29 0.86 -0.75 4.13 4.48 1yjuA17 VAL 37 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 1yjuA17 VAL 37 HG13 -0.11 0.01 -0.19 -0.04 0.97 0.64 1yjuA17 VAL 37 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 1yjuA17 ALA 38 H -0.01 0.69 0.12 -0.55 8.40 8.65 1yjuA17 ALA 38 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1yjuA17 ALA 38 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1yjuA17 LEU 39 H -0.03 0.48 0.32 -0.55 8.37 8.60 1yjuA17 LEU 39 HA -0.05 0.06 0.37 -0.75 4.35 3.98 1yjuA17 LEU 39 HB2 -0.04 0.04 0.18 -0.04 1.64 1.78 1yjuA17 LEU 39 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 1yjuA17 LEU 39 HG -0.04 0.04 0.05 -0.04 1.64 1.65 1yjuA17 LEU 39 HD13 -0.02 -0.05 0.05 -0.04 0.93 0.86 1yjuA17 LEU 39 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 1yjuA17 ALA 40 H -0.01 0.04 -0.40 -0.55 8.40 7.48 1yjuA17 ALA 40 HA -0.01 0.08 0.32 -0.75 4.34 3.97 1yjuA17 ALA 40 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1yjuA17 THR 41 H -0.01 0.41 -0.25 -0.55 8.28 7.89 1yjuA17 THR 41 HA -0.01 0.18 0.74 -0.75 4.39 4.55 1yjuA17 THR 41 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 1yjuA17 THR 41 HG23 0.00 -0.05 0.03 -0.04 1.22 1.16 1yjuA17 ASN 42 H -0.02 0.37 -0.36 -0.55 8.53 7.97 1yjuA17 ASN 42 HA -0.05 -0.12 0.18 -0.75 4.76 4.02 1yjuA17 ASN 42 HB2 -0.03 0.03 -0.03 -0.04 2.88 2.80 1yjuA17 ASN 42 HB3 -0.04 0.12 0.26 -0.04 2.79 3.09 1yjuA17 ASN 42 HD21 -0.03 0.56 0.21 -0.04 7.03 7.73 1yjuA17 ASN 42 HD22 -0.05 -0.15 0.04 -0.04 7.74 7.55 1yjuA17 LYS 43 H -0.03 0.23 -0.42 -0.55 8.42 7.65 1yjuA17 LYS 43 HA -0.04 0.26 1.08 -0.75 4.32 4.86 1yjuA17 LYS 43 HB2 -0.02 0.07 -0.09 -0.04 1.87 1.79 1yjuA17 LYS 43 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 1yjuA17 LYS 43 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.12 1yjuA17 LYS 43 HG3 0.00 0.00 -0.16 -0.04 1.46 1.26 1yjuA17 LYS 43 HD2 0.03 -0.13 -0.28 -0.04 1.69 1.26 1yjuA17 LYS 43 HD3 0.09 -0.01 -0.29 -0.04 1.68 1.43 1yjuA17 LYS 43 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1yjuA17 LYS 43 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.91 1yjuA17 ALA 44 H -0.05 0.76 0.26 -0.55 8.40 8.82 1yjuA17 ALA 44 HA -0.04 0.14 0.80 -0.75 4.34 4.48 1yjuA17 ALA 44 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.22 1yjuA17 HIS 45 H 0.06 0.70 0.22 -0.55 8.41 8.86 1yjuA17 HIS 45 HA -0.03 0.18 0.89 -0.75 4.63 4.93 1yjuA17 HIS 45 HB2 0.01 0.01 0.13 -0.04 3.26 3.36 1yjuA17 HIS 45 HB3 0.02 -0.08 0.22 -0.04 3.20 3.33 1yjuA17 HIS 45 HD2 0.08 -0.08 -0.48 -0.04 6.97 6.45 1yjuA17 HIS 45 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 1yjuA17 ILE 46 H -0.31 0.86 0.27 -0.55 8.25 8.53 1yjuA17 ILE 46 HA -0.06 0.26 0.88 -0.75 4.18 4.50 1yjuA17 ILE 46 HB -0.17 -0.01 0.08 -0.04 1.89 1.75 1yjuA17 ILE 46 HG12 -0.10 0.00 -0.41 -0.04 1.49 0.94 1yjuA17 ILE 46 HG13 -0.12 0.12 -0.46 -0.04 1.21 0.71 1yjuA17 ILE 46 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.61 1yjuA17 ILE 46 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.53 1yjuA17 LYS 47 H 0.07 0.69 0.11 -0.55 8.42 8.74 1yjuA17 LYS 47 HA 0.13 0.19 0.78 -0.75 4.32 4.67 1yjuA17 LYS 47 HB2 0.20 -0.07 0.20 -0.04 1.87 2.16 1yjuA17 LYS 47 HB3 0.14 0.06 0.15 -0.04 1.79 2.10 1yjuA17 LYS 47 HG2 0.36 -0.09 -0.11 -0.04 1.46 1.58 1yjuA17 LYS 47 HG3 0.29 -0.03 -0.04 -0.04 1.46 1.64 1yjuA17 LYS 47 HD2 0.13 -0.01 0.02 -0.04 1.69 1.79 1yjuA17 LYS 47 HD3 0.16 0.27 0.14 -0.04 1.68 2.20 1yjuA17 LYS 47 HE2 0.16 -0.04 -0.03 -0.04 2.99 3.03 1yjuA17 LYS 47 HE3 0.13 0.00 -0.02 -0.04 2.99 3.06 1yjuA17 TYR 48 H 0.30 0.36 -0.28 -0.55 8.29 8.12 1yjuA17 TYR 48 HA -0.03 0.29 0.72 -0.75 4.56 4.79 1yjuA17 TYR 48 HB2 -0.05 0.04 -0.10 -0.04 3.06 2.91 1yjuA17 TYR 48 HB3 -0.06 -0.06 -0.13 -0.04 2.98 2.68 1yjuA17 TYR 48 HD2 -0.03 0.04 -0.37 -0.04 7.15 6.75 1yjuA17 TYR 48 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 1yjuA17 ASP 49 H -0.27 0.29 0.08 -0.55 8.40 7.95 1yjuA17 ASP 49 HA -0.69 0.09 0.33 -0.75 4.63 3.61 1yjuA17 ASP 49 HB2 -0.13 0.16 -0.02 -0.04 2.71 2.68 1yjuA17 ASP 49 HB3 -0.14 -0.01 0.11 -0.04 2.70 2.62 1yjuA17 PRO 50 HA -0.18 0.23 0.29 -0.51 4.44 4.28 1yjuA17 PRO 50 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.24 1yjuA17 PRO 50 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1yjuA17 PRO 50 HG2 -0.11 0.03 0.10 -0.04 2.03 2.01 1yjuA17 PRO 50 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 1yjuA17 PRO 50 HD2 -0.32 0.11 0.25 -0.04 3.68 3.67 1yjuA17 PRO 50 HD3 -0.73 0.13 0.13 -0.04 3.65 3.14 1yjuA17 GLU 51 H -0.12 0.08 -0.29 -0.55 8.60 7.72 1yjuA17 GLU 51 HA -0.03 0.07 0.35 -0.75 4.29 3.93 1yjuA17 GLU 51 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1yjuA17 GLU 51 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.95 1yjuA17 GLU 51 HG2 -0.07 -0.05 0.00 -0.04 2.34 2.18 1yjuA17 GLU 51 HG3 -0.06 0.04 -0.10 -0.04 2.34 2.18 1yjuA17 ILE 52 H -0.08 0.37 -0.26 -0.55 8.25 7.72 1yjuA17 ILE 52 HA -0.00 0.16 0.82 -0.75 4.18 4.41 1yjuA17 ILE 52 HB 0.01 0.03 0.04 -0.04 1.89 1.92 1yjuA17 ILE 52 HG12 -0.08 -0.12 0.11 -0.04 1.49 1.36 1yjuA17 ILE 52 HG13 -0.04 -0.01 0.08 -0.04 1.21 1.20 1yjuA17 ILE 52 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1yjuA17 ILE 52 HD13 -0.02 0.05 0.05 -0.04 0.88 0.92 1yjuA17 ILE 53 H -0.05 0.42 0.04 -0.55 8.25 8.11 1yjuA17 ILE 53 HA 0.08 0.06 0.51 -0.75 4.18 4.08 1yjuA17 ILE 53 HB 0.08 0.10 -0.42 -0.04 1.89 1.61 1yjuA17 ILE 53 HG12 0.23 0.10 0.09 -0.04 1.49 1.87 1yjuA17 ILE 53 HG13 0.15 -0.06 -0.06 -0.04 1.21 1.19 1yjuA17 ILE 53 HG23 0.11 -0.03 -0.19 -0.04 0.93 0.78 1yjuA17 ILE 53 HD13 0.16 -0.04 -0.07 -0.04 0.88 0.89 1yjuA17 GLY 54 H 0.10 0.09 0.09 -0.55 8.43 8.17 1yjuA17 GLY 54 HA2 0.18 0.18 0.63 -0.51 4.01 4.49 1yjuA17 GLY 54 HA3 0.10 0.00 0.34 -0.51 4.01 3.95 1yjuA17 PRO 55 HA -0.16 0.15 0.38 -0.51 4.44 4.31 1yjuA17 PRO 55 HB2 -0.11 0.05 0.01 -0.04 2.28 2.19 1yjuA17 PRO 55 HB3 -0.19 0.10 0.08 -0.04 2.02 1.96 1yjuA17 PRO 55 HG2 0.00 -0.05 0.16 -0.04 2.03 2.11 1yjuA17 PRO 55 HG3 0.04 0.12 0.10 -0.04 2.03 2.24 1yjuA17 PRO 55 HD2 0.09 0.11 0.24 -0.04 3.68 4.08 1yjuA17 PRO 55 HD3 0.24 0.22 0.21 -0.04 3.65 4.28 1yjuA17 ARG 56 H -0.01 0.21 0.03 -0.55 8.46 8.14 1yjuA17 ARG 56 HA -0.14 0.06 0.27 -0.75 4.34 3.78 1yjuA17 ARG 56 HB2 -0.08 0.04 0.10 -0.04 1.90 1.92 1yjuA17 ARG 56 HB3 -0.02 0.03 0.05 -0.04 1.80 1.82 1yjuA17 ARG 56 HG2 -0.12 0.06 0.00 -0.04 1.67 1.57 1yjuA17 ARG 56 HG3 -0.50 0.02 -0.07 -0.04 1.67 1.07 1yjuA17 ARG 56 HD2 -0.34 -0.09 0.08 -0.04 3.22 2.83 1yjuA17 ARG 56 HD3 -0.19 0.04 0.03 -0.04 3.22 3.06 1yjuA17 ASP 57 H 0.06 0.03 -0.54 -0.55 8.40 7.39 1yjuA17 ASP 57 HA 0.20 0.11 0.47 -0.75 4.63 4.66 1yjuA17 ASP 57 HB2 0.15 0.10 -0.05 -0.04 2.71 2.87 1yjuA17 ASP 57 HB3 0.12 0.06 0.04 -0.04 2.70 2.88 1yjuA17 ILE 58 H 0.05 0.36 -0.17 -0.55 8.25 7.94 1yjuA17 ILE 58 HA 0.04 0.07 0.44 -0.75 4.18 3.98 1yjuA17 ILE 58 HB -0.07 0.13 0.13 -0.04 1.89 2.04 1yjuA17 ILE 58 HG12 -0.19 -0.01 -0.07 -0.04 1.49 1.18 1yjuA17 ILE 58 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.04 1yjuA17 ILE 58 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.54 1yjuA17 ILE 58 HD13 0.03 0.03 -0.15 -0.04 0.88 0.74 1yjuA17 ILE 59 H -0.05 0.63 -0.15 -0.55 8.25 8.12 1yjuA17 ILE 59 HA -0.03 -0.02 0.19 -0.75 4.18 3.57 1yjuA17 ILE 59 HB -0.16 0.05 0.08 -0.04 1.89 1.82 1yjuA17 ILE 59 HG12 -0.09 -0.05 -0.13 -0.04 1.49 1.17 1yjuA17 ILE 59 HG13 -0.11 0.16 -0.07 -0.04 1.21 1.15 1yjuA17 ILE 59 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 1yjuA17 ILE 59 HD13 -0.11 -0.03 -0.13 -0.04 0.88 0.57 1yjuA17 HIS 60 H -0.05 0.71 -0.15 -0.55 8.41 8.38 1yjuA17 HIS 60 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 1yjuA17 HIS 60 HB2 0.03 0.12 0.17 -0.04 3.26 3.55 1yjuA17 HIS 60 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 1yjuA17 HIS 60 HD2 0.01 -0.01 0.04 -0.04 6.97 6.95 1yjuA17 HIS 60 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1yjuA17 THR 61 H 0.14 0.44 -0.41 -0.55 8.28 7.91 1yjuA17 THR 61 HA 0.09 0.01 0.38 -0.75 4.39 4.11 1yjuA17 THR 61 HB 0.14 0.06 0.14 -0.04 4.32 4.62 1yjuA17 THR 61 HG23 0.21 -0.01 -0.08 -0.04 1.22 1.30 1yjuA17 ILE 62 H 0.08 0.61 -0.11 -0.55 8.25 8.28 1yjuA17 ILE 62 HA 0.17 -0.01 0.32 -0.75 4.18 3.90 1yjuA17 ILE 62 HB 0.07 0.07 0.05 -0.04 1.89 2.03 1yjuA17 ILE 62 HG12 0.05 -0.03 -0.09 -0.04 1.49 1.38 1yjuA17 ILE 62 HG13 0.02 0.20 -0.08 -0.04 1.21 1.31 1yjuA17 ILE 62 HG23 0.17 -0.03 -0.24 -0.04 0.93 0.80 1yjuA17 ILE 62 HD13 -0.03 -0.04 -0.18 -0.04 0.88 0.59 1yjuA17 GLU 63 H 0.08 0.71 -0.07 -0.55 8.60 8.77 1yjuA17 GLU 63 HA 0.08 -0.04 0.20 -0.75 4.29 3.77 1yjuA17 GLU 63 HB2 0.08 0.01 0.12 -0.04 2.09 2.26 1yjuA17 GLU 63 HB3 0.04 0.10 0.10 -0.04 1.99 2.19 1yjuA17 GLU 63 HG2 0.07 -0.18 -0.20 -0.04 2.34 1.98 1yjuA17 GLU 63 HG3 0.04 0.17 -0.08 -0.04 2.34 2.43 1yjuA17 SER 64 H 0.05 0.62 -0.09 -0.55 8.46 8.49 1yjuA17 SER 64 HA -0.03 -0.05 0.34 -0.75 4.49 4.00 1yjuA17 SER 64 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 1yjuA17 SER 64 HB3 0.03 0.12 0.17 -0.04 3.93 4.20 1yjuA17 LEU 65 H -0.01 0.60 -0.15 -0.55 8.37 8.27 1yjuA17 LEU 65 HA -0.08 -0.04 0.44 -0.75 4.35 3.93 1yjuA17 LEU 65 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 1yjuA17 LEU 65 HB3 0.05 -0.11 -0.09 -0.04 1.64 1.45 1yjuA17 LEU 65 HG 0.03 0.08 0.03 -0.04 1.64 1.73 1yjuA17 LEU 65 HD13 0.10 -0.04 -0.19 -0.04 0.93 0.76 1yjuA17 LEU 65 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1yjuA17 GLY 66 H -0.63 0.34 -0.02 -0.55 8.43 7.57 1yjuA17 GLY 66 HA2 -0.52 0.08 0.23 -0.51 4.01 3.30 1yjuA17 GLY 66 HA3 -1.48 -0.10 0.45 -0.51 4.01 2.37 1yjuA17 PHE 67 H -0.38 0.51 0.32 -0.55 8.34 8.24 1yjuA17 PHE 67 HA 0.00 0.18 0.68 -0.75 4.62 4.73 1yjuA17 PHE 67 HB2 -0.00 -0.06 -0.29 -0.04 3.15 2.75 1yjuA17 PHE 67 HB3 -0.00 0.10 0.01 -0.04 3.06 3.13 1yjuA17 PHE 67 HD2 -0.00 0.10 -0.22 -0.04 7.28 7.11 1yjuA17 PHE 67 HE2 -0.00 0.08 -0.12 -0.04 7.38 7.30 1yjuA17 PHE 67 HZ -0.00 -0.06 -0.07 -0.04 7.32 7.15 1yjuA17 GLU 68 H 0.18 0.59 0.37 -0.55 8.60 9.18 1yjuA17 GLU 68 HA 0.06 0.15 0.50 -0.75 4.29 4.24 1yjuA17 GLU 68 HB2 0.05 -0.04 0.05 -0.04 2.09 2.10 1yjuA17 GLU 68 HB3 0.03 -0.00 0.11 -0.04 1.99 2.08 1yjuA17 GLU 68 HG2 0.03 0.05 0.08 -0.04 2.34 2.46 1yjuA17 GLU 68 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1yjuA17 ALA 69 H 0.03 0.26 0.13 -0.55 8.40 8.28 1yjuA17 ALA 69 HA 0.01 0.24 0.78 -0.75 4.34 4.62 1yjuA17 ALA 69 HB3 0.02 0.00 -0.12 -0.04 1.41 1.28 1yjuA17 SER 70 H -0.03 0.68 0.17 -0.55 8.46 8.73 1yjuA17 SER 70 HA -0.04 0.06 0.81 -0.75 4.49 4.57 1yjuA17 SER 70 HB2 -0.02 0.02 0.07 -0.04 3.95 3.97 1yjuA17 SER 70 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1yjuA17 LEU 71 H -0.07 0.09 0.12 -0.55 8.37 7.97 1yjuA17 LEU 71 HA -0.09 0.19 0.79 -0.75 4.35 4.48 1yjuA17 LEU 71 HB2 -0.10 0.09 0.09 -0.04 1.64 1.67 1yjuA17 LEU 71 HB3 -0.11 -0.08 0.11 -0.04 1.64 1.52 1yjuA17 LEU 71 HG -0.05 0.06 -0.08 -0.04 1.64 1.52 1yjuA17 LEU 71 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1yjuA17 LEU 71 HD23 -0.05 -0.01 0.09 -0.04 0.89 0.87 1yjuA17 VAL 72 H -0.07 0.71 0.35 -0.55 8.24 8.68 1yjuA17 VAL 72 HA -0.03 0.10 0.79 -0.75 4.13 4.24 1yjuA17 VAL 72 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 1yjuA17 VAL 72 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1yjuA17 VAL 72 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.64 1yjuA17 LYS 73 H -0.02 0.14 0.12 -0.55 8.42 8.11 1yjuA17 LYS 73 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1yjuA17 LYS 73 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1yjuA17 LYS 73 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.81 1yjuA17 LYS 73 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1yjuA17 LYS 73 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1yjuA17 LYS 73 HD2 0.01 0.01 0.09 -0.04 1.69 1.76 1yjuA17 LYS 73 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1yjuA17 LYS 73 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1yjuA17 LYS 73 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1yjuA17 ILE 74 H -0.02 0.27 -0.05 -0.55 8.25 7.89 1yjuA17 ILE 74 HA -0.01 0.12 0.53 -0.75 4.18 4.07 1yjuA17 ILE 74 HB -0.06 0.14 -0.27 -0.04 1.89 1.65 1yjuA17 ILE 74 HG12 -0.08 -0.04 0.18 -0.04 1.49 1.52 1yjuA17 ILE 74 HG13 0.00 -0.13 0.17 -0.04 1.21 1.21 1yjuA17 ILE 74 HG23 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1yjuA17 ILE 74 HD13 -0.02 0.04 0.11 -0.04 0.88 0.97 1yjuA17 GLU 75 H 0.01 0.14 0.06 -0.55 8.60 8.25 1yjuA17 GLU 75 HA 0.01 0.08 0.17 -0.75 4.29 3.80 1yjuA17 GLU 75 HB2 -0.00 0.07 0.01 -0.04 2.09 2.13 1yjuA17 GLU 75 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 1yjuA17 GLU 75 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 1yjuA17 GLU 75 HG3 0.03 0.01 0.01 -0.04 2.34 2.35