============================================================================= 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 -12.831 2.405 5.594 -99.200 -91.000 HIS 29 0.900 1.425 8.847 2.211 -99.200 -91.000 TYR 34 0.840 -7.035 3.487 -7.648 -99.200 -91.000 HIS 45 0.900 -2.540 -2.396 -9.290 -99.200 -91.000 TYR 48 0.840 5.370 3.605 -4.887 -99.200 -91.000 HIS 60 0.900 9.730 4.429 6.884 -99.200 -91.000 PHE 67 1.000 -3.172 -2.899 7.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA29 MET 1 HA -0.00 -0.11 0.25 -0.75 4.52 3.91 1yjuA29 MET 1 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.15 1yjuA29 MET 1 HB3 -0.01 -0.02 0.10 -0.04 2.03 2.06 1yjuA29 MET 1 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.45 1yjuA29 MET 1 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.51 1yjuA29 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1yjuA29 GLY 2 H 0.00 0.05 0.09 -0.55 8.43 8.03 1yjuA29 GLY 2 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 1yjuA29 GLY 2 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 1yjuA29 ASP 3 H 0.00 0.12 -0.03 -0.55 8.40 7.94 1yjuA29 ASP 3 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1yjuA29 ASP 3 HB2 0.04 0.02 -0.04 -0.04 2.71 2.70 1yjuA29 ASP 3 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 1yjuA29 GLY 4 H -0.02 0.23 -0.07 -0.55 8.43 8.02 1yjuA29 GLY 4 HA2 -0.07 0.03 0.34 -0.51 4.01 3.80 1yjuA29 GLY 4 HA3 -0.12 0.07 0.32 -0.51 4.01 3.77 1yjuA29 VAL 5 H -0.11 0.16 0.22 -0.55 8.24 7.97 1yjuA29 VAL 5 HA -0.09 0.17 1.05 -0.75 4.13 4.51 1yjuA29 VAL 5 HB -0.13 -0.04 -0.04 -0.04 2.12 1.87 1yjuA29 VAL 5 HG13 0.07 0.04 -0.14 -0.04 0.97 0.90 1yjuA29 VAL 5 HG23 -0.06 -0.02 0.04 -0.04 0.95 0.87 1yjuA29 LEU 6 H -0.14 0.87 0.35 -0.55 8.37 8.90 1yjuA29 LEU 6 HA -0.11 0.07 0.78 -0.75 4.35 4.34 1yjuA29 LEU 6 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 1yjuA29 LEU 6 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.56 1yjuA29 LEU 6 HG -0.05 -0.06 -0.03 -0.04 1.64 1.47 1yjuA29 LEU 6 HD13 -0.08 0.04 0.11 -0.04 0.93 0.95 1yjuA29 LEU 6 HD23 -0.78 0.03 -0.30 -0.04 0.89 -0.19 1yjuA29 GLU 7 H -0.09 0.20 0.08 -0.55 8.60 8.24 1yjuA29 GLU 7 HA -0.10 0.24 1.00 -0.75 4.29 4.67 1yjuA29 GLU 7 HB2 -0.15 0.02 0.05 -0.04 2.09 1.96 1yjuA29 GLU 7 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.95 1yjuA29 GLU 7 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.20 1yjuA29 GLU 7 HG3 -0.04 0.07 -0.11 -0.04 2.34 2.21 1yjuA29 LEU 8 H -0.00 0.74 0.31 -0.55 8.37 8.87 1yjuA29 LEU 8 HA 0.01 0.02 1.08 -0.75 4.35 4.70 1yjuA29 LEU 8 HB2 0.02 0.02 -0.16 -0.04 1.64 1.48 1yjuA29 LEU 8 HB3 0.03 -0.05 -0.19 -0.04 1.64 1.39 1yjuA29 LEU 8 HG 0.04 0.13 0.06 -0.04 1.64 1.83 1yjuA29 LEU 8 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.65 1yjuA29 LEU 8 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1yjuA29 VAL 9 H 0.01 0.57 0.48 -0.55 8.24 8.75 1yjuA29 VAL 9 HA 0.01 0.25 0.94 -0.75 4.13 4.57 1yjuA29 VAL 9 HB 0.01 -0.04 0.17 -0.04 2.12 2.21 1yjuA29 VAL 9 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1yjuA29 VAL 9 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1yjuA29 VAL 10 H 0.00 0.81 0.19 -0.55 8.24 8.69 1yjuA29 VAL 10 HA 0.07 0.23 0.56 -0.75 4.13 4.23 1yjuA29 VAL 10 HB -0.06 -0.04 -0.09 -0.04 2.12 1.88 1yjuA29 VAL 10 HG13 0.01 0.01 -0.27 -0.04 0.97 0.68 1yjuA29 VAL 10 HG23 -0.08 -0.04 -0.31 -0.04 0.95 0.48 1yjuA29 ARG 11 H 0.07 0.71 0.12 -0.55 8.46 8.81 1yjuA29 ARG 11 HA 0.05 0.05 0.80 -0.75 4.34 4.48 1yjuA29 ARG 11 HB2 0.04 0.02 0.06 -0.04 1.90 1.98 1yjuA29 ARG 11 HB3 0.03 0.00 0.06 -0.04 1.80 1.85 1yjuA29 ARG 11 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1yjuA29 ARG 11 HG3 0.05 0.19 0.15 -0.04 1.67 2.02 1yjuA29 ARG 11 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1yjuA29 ARG 11 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 1yjuA29 GLY 12 H 0.09 0.15 0.27 -0.55 8.43 8.40 1yjuA29 GLY 12 HA2 0.11 0.04 0.42 -0.51 4.01 4.07 1yjuA29 GLY 12 HA3 0.25 0.19 0.60 -0.51 4.01 4.53 1yjuA29 MET 13 H 0.08 0.13 0.11 -0.55 8.47 8.24 1yjuA29 MET 13 HA 0.11 0.05 0.46 -0.75 4.52 4.39 1yjuA29 MET 13 HB2 -0.08 0.05 0.00 -0.04 2.15 2.08 1yjuA29 MET 13 HB3 -0.13 -0.17 0.01 -0.04 2.03 1.70 1yjuA29 MET 13 HG2 -1.02 0.05 -0.13 -0.04 2.63 1.48 1yjuA29 MET 13 HG3 -0.32 0.16 -0.01 -0.04 2.56 2.34 1yjuA29 MET 13 HE3 -0.11 -0.01 -0.19 -0.04 2.10 1.75 1yjuA29 THR 14 H 0.01 -0.07 0.17 -0.55 8.28 7.83 1yjuA29 THR 14 HA 0.01 0.16 0.62 -0.75 4.39 4.42 1yjuA29 THR 14 HB 0.04 0.23 -0.09 -0.04 4.32 4.46 1yjuA29 THR 14 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1yjuA29 CYS 15 H 0.01 0.05 0.26 -0.55 8.50 8.27 1yjuA29 CYS 15 HA -0.02 0.26 0.88 -0.75 4.58 4.95 1yjuA29 CYS 15 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 1yjuA29 CYS 15 HB3 -0.03 -0.04 0.11 -0.04 2.97 2.97 1yjuA29 ALA 16 H -0.05 0.26 0.18 -0.55 8.40 8.24 1yjuA29 ALA 16 HA -0.09 0.07 0.38 -0.75 4.34 3.95 1yjuA29 ALA 16 HB3 -0.12 0.05 0.13 -0.04 1.41 1.42 1yjuA29 SER 17 H -0.11 0.06 -0.27 -0.55 8.46 7.59 1yjuA29 SER 17 HA -0.23 0.13 0.46 -0.75 4.49 4.09 1yjuA29 SER 17 HB2 0.04 0.13 0.01 -0.04 3.95 4.09 1yjuA29 SER 17 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 1yjuA29 CYS 18 H 0.05 0.07 0.01 -0.55 8.50 8.08 1yjuA29 CYS 18 HA 0.26 0.11 0.36 -0.75 4.58 4.56 1yjuA29 CYS 18 HB2 0.05 -0.25 0.24 -0.04 2.97 2.97 1yjuA29 CYS 18 HB3 0.10 0.06 0.02 -0.04 2.97 3.11 1yjuA29 VAL 19 H -0.05 0.49 -0.34 -0.55 8.24 7.80 1yjuA29 VAL 19 HA -0.15 0.01 0.46 -0.75 4.13 3.69 1yjuA29 VAL 19 HB -0.06 0.02 0.11 -0.04 2.12 2.16 1yjuA29 VAL 19 HG13 -0.03 0.01 0.02 -0.04 0.97 0.94 1yjuA29 VAL 19 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 1yjuA29 HIS 20 H 0.06 0.76 0.18 -0.55 8.41 8.86 1yjuA29 HIS 20 HA -0.04 -0.05 0.26 -0.75 4.63 4.04 1yjuA29 HIS 20 HB2 -0.02 -0.04 0.15 -0.04 3.26 3.31 1yjuA29 HIS 20 HB3 -0.02 -0.00 0.18 -0.04 3.20 3.31 1yjuA29 HIS 20 HD2 0.01 0.17 0.01 -0.04 6.97 7.11 1yjuA29 HIS 20 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1yjuA29 LYS 21 H 0.23 0.60 -0.43 -0.55 8.42 8.27 1yjuA29 LYS 21 HA 0.04 0.02 0.38 -0.75 4.32 4.00 1yjuA29 LYS 21 HB2 0.20 0.01 -0.07 -0.04 1.87 1.97 1yjuA29 LYS 21 HB3 0.23 0.15 0.04 -0.04 1.79 2.18 1yjuA29 LYS 21 HG2 0.18 -0.01 -0.06 -0.04 1.46 1.53 1yjuA29 LYS 21 HG3 0.12 0.01 -0.10 -0.04 1.46 1.45 1yjuA29 LYS 21 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.68 1yjuA29 LYS 21 HD3 0.11 -0.06 -0.07 -0.04 1.68 1.62 1yjuA29 LYS 21 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1yjuA29 LYS 21 HE3 0.03 0.03 -0.03 -0.04 2.99 2.99 1yjuA29 ILE 22 H 0.02 0.53 -0.16 -0.55 8.25 8.09 1yjuA29 ILE 22 HA 0.09 0.07 0.34 -0.75 4.18 3.92 1yjuA29 ILE 22 HB -0.09 0.07 0.20 -0.04 1.89 2.03 1yjuA29 ILE 22 HG12 0.07 -0.02 0.00 -0.04 1.49 1.51 1yjuA29 ILE 22 HG13 -0.14 0.16 0.12 -0.04 1.21 1.31 1yjuA29 ILE 22 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1yjuA29 ILE 22 HD13 -0.77 -0.03 -0.03 -0.04 0.88 0.00 1yjuA29 GLU 23 H -0.03 0.24 -0.06 -0.55 8.60 8.20 1yjuA29 GLU 23 HA -0.07 -0.02 0.31 -0.75 4.29 3.76 1yjuA29 GLU 23 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1yjuA29 GLU 23 HB3 -0.08 0.07 0.02 -0.04 1.99 1.95 1yjuA29 GLU 23 HG2 -0.13 0.07 -0.16 -0.04 2.34 2.07 1yjuA29 GLU 23 HG3 -0.07 -0.05 -0.00 -0.04 2.34 2.17 1yjuA29 SER 24 H -0.07 0.63 -0.09 -0.55 8.46 8.39 1yjuA29 SER 24 HA -0.09 -0.01 0.26 -0.75 4.49 3.89 1yjuA29 SER 24 HB2 -0.21 -0.05 0.09 -0.04 3.95 3.73 1yjuA29 SER 24 HB3 -0.15 0.06 0.05 -0.04 3.93 3.86 1yjuA29 SER 25 H -0.04 0.47 -0.40 -0.55 8.46 7.95 1yjuA29 SER 25 HA -0.09 0.03 0.69 -0.75 4.49 4.36 1yjuA29 SER 25 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1yjuA29 SER 25 HB3 0.02 0.02 0.20 -0.04 3.93 4.13 1yjuA29 LEU 26 H -0.04 0.76 0.15 -0.55 8.37 8.70 1yjuA29 LEU 26 HA -0.24 -0.01 0.18 -0.75 4.35 3.53 1yjuA29 LEU 26 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 1yjuA29 LEU 26 HB3 0.15 -0.03 0.02 -0.04 1.64 1.74 1yjuA29 LEU 26 HG 0.23 -0.02 0.00 -0.04 1.64 1.80 1yjuA29 LEU 26 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1yjuA29 LEU 26 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 1yjuA29 THR 27 H -0.08 0.68 -0.18 -0.55 8.28 8.16 1yjuA29 THR 27 HA -0.01 0.04 0.27 -0.75 4.39 3.93 1yjuA29 THR 27 HB -0.03 -0.03 -0.01 -0.04 4.32 4.21 1yjuA29 THR 27 HG23 -0.06 -0.04 -0.04 -0.04 1.22 1.04 1yjuA29 LYS 28 H -0.20 0.52 -0.63 -0.55 8.42 7.55 1yjuA29 LYS 28 HA -0.08 0.00 0.52 -0.75 4.32 4.01 1yjuA29 LYS 28 HB2 -0.34 0.05 0.09 -0.04 1.87 1.63 1yjuA29 LYS 28 HB3 -0.12 -0.13 0.06 -0.04 1.79 1.56 1yjuA29 LYS 28 HG2 -0.12 0.17 0.14 -0.04 1.46 1.61 1yjuA29 LYS 28 HG3 -0.14 -0.07 0.17 -0.04 1.46 1.39 1yjuA29 LYS 28 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.63 1yjuA29 LYS 28 HD3 -0.06 -0.08 0.05 -0.04 1.68 1.54 1yjuA29 LYS 28 HE2 -0.05 -0.03 0.05 -0.04 2.99 2.93 1yjuA29 LYS 28 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.87 1yjuA29 HIS 29 H -0.31 0.60 -0.14 -0.55 8.41 8.01 1yjuA29 HIS 29 HA -0.00 0.01 0.59 -0.75 4.63 4.47 1yjuA29 HIS 29 HB2 -0.02 0.02 0.17 -0.04 3.26 3.39 1yjuA29 HIS 29 HB3 -0.02 -0.10 0.06 -0.04 3.20 3.10 1yjuA29 HIS 29 HD2 -0.03 0.01 0.12 -0.04 6.97 7.01 1yjuA29 HIS 29 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1yjuA29 ARG 30 H 0.07 0.21 0.23 -0.55 8.46 8.41 1yjuA29 ARG 30 HA 0.06 0.22 0.51 -0.75 4.34 4.38 1yjuA29 ARG 30 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 1yjuA29 ARG 30 HB3 0.04 -0.05 0.10 -0.04 1.80 1.85 1yjuA29 ARG 30 HG2 0.04 -0.02 0.08 -0.04 1.67 1.73 1yjuA29 ARG 30 HG3 0.04 0.05 0.12 -0.04 1.67 1.83 1yjuA29 ARG 30 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 1yjuA29 ARG 30 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1yjuA29 GLY 31 H 0.09 -0.07 -0.57 -0.55 8.43 7.34 1yjuA29 GLY 31 HA2 0.05 0.04 0.38 -0.51 4.01 3.98 1yjuA29 GLY 31 HA3 0.03 -0.02 0.10 -0.51 4.01 3.61 1yjuA29 ILE 32 H 0.11 0.63 -0.25 -0.55 8.25 8.18 1yjuA29 ILE 32 HA 0.17 -0.00 0.96 -0.75 4.18 4.55 1yjuA29 ILE 32 HB 0.15 0.02 0.06 -0.04 1.89 2.08 1yjuA29 ILE 32 HG12 0.11 -0.02 -0.28 -0.04 1.49 1.26 1yjuA29 ILE 32 HG13 0.09 0.30 -0.08 -0.04 1.21 1.48 1yjuA29 ILE 32 HG23 0.04 -0.04 -0.13 -0.04 0.93 0.76 1yjuA29 ILE 32 HD13 0.06 -0.01 -0.53 -0.04 0.88 0.35 1yjuA29 LEU 33 H 0.16 0.57 0.39 -0.55 8.37 8.95 1yjuA29 LEU 33 HA 0.11 0.15 0.73 -0.75 4.35 4.59 1yjuA29 LEU 33 HB2 0.13 0.00 -0.10 -0.04 1.64 1.63 1yjuA29 LEU 33 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 1yjuA29 LEU 33 HG 0.11 -0.06 -0.19 -0.04 1.64 1.46 1yjuA29 LEU 33 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.82 1yjuA29 LEU 33 HD23 0.06 0.04 -0.16 -0.04 0.89 0.80 1yjuA29 TYR 34 H 0.20 0.64 0.38 -0.55 8.29 8.96 1yjuA29 TYR 34 HA 0.04 0.15 0.44 -0.75 4.56 4.44 1yjuA29 TYR 34 HB2 0.03 0.10 -0.22 -0.04 3.06 2.92 1yjuA29 TYR 34 HB3 0.06 -0.08 -0.05 -0.04 2.98 2.87 1yjuA29 TYR 34 HD2 -0.01 0.06 -0.02 -0.04 7.15 7.14 1yjuA29 TYR 34 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1yjuA29 CYS 35 H -0.93 0.32 0.14 -0.55 8.50 7.49 1yjuA29 CYS 35 HA -0.06 0.19 0.69 -0.75 4.58 4.64 1yjuA29 CYS 35 HB2 -0.04 0.08 -0.08 -0.04 2.97 2.89 1yjuA29 CYS 35 HB3 -0.15 0.00 0.05 -0.04 2.97 2.83 1yjuA29 SER 36 H -0.03 0.63 0.10 -0.55 8.46 8.62 1yjuA29 SER 36 HA -0.12 0.09 0.69 -0.75 4.49 4.40 1yjuA29 SER 36 HB2 0.08 0.07 0.03 -0.04 3.95 4.09 1yjuA29 SER 36 HB3 0.07 0.09 0.06 -0.04 3.93 4.11 1yjuA29 VAL 37 H -0.05 0.19 0.03 -0.55 8.24 7.86 1yjuA29 VAL 37 HA -0.01 0.32 1.03 -0.75 4.13 4.71 1yjuA29 VAL 37 HB -0.06 -0.04 -0.04 -0.04 2.12 1.94 1yjuA29 VAL 37 HG13 -0.08 0.01 0.07 -0.04 0.97 0.92 1yjuA29 VAL 37 HG23 -0.10 0.00 -0.27 -0.04 0.95 0.54 1yjuA29 ALA 38 H -0.00 0.77 0.27 -0.55 8.40 8.89 1yjuA29 ALA 38 HA -0.01 0.10 0.69 -0.75 4.34 4.37 1yjuA29 ALA 38 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1yjuA29 LEU 39 H -0.03 0.32 0.10 -0.55 8.37 8.21 1yjuA29 LEU 39 HA -0.04 0.06 0.37 -0.75 4.35 3.99 1yjuA29 LEU 39 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 1yjuA29 LEU 39 HB3 -0.03 0.01 0.06 -0.04 1.64 1.64 1yjuA29 LEU 39 HG -0.03 0.01 -0.04 -0.04 1.64 1.55 1yjuA29 LEU 39 HD13 -0.03 0.00 -0.27 -0.04 0.93 0.58 1yjuA29 LEU 39 HD23 -0.01 0.03 -0.23 -0.04 0.89 0.64 1yjuA29 ALA 40 H -0.01 0.06 -0.23 -0.55 8.40 7.67 1yjuA29 ALA 40 HA -0.00 0.08 0.32 -0.75 4.34 3.98 1yjuA29 ALA 40 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1yjuA29 THR 41 H -0.00 0.38 -0.50 -0.55 8.28 7.61 1yjuA29 THR 41 HA 0.00 0.19 0.74 -0.75 4.39 4.56 1yjuA29 THR 41 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 1yjuA29 THR 41 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 1yjuA29 ASN 42 H -0.01 0.49 -0.06 -0.55 8.53 8.40 1yjuA29 ASN 42 HA -0.03 -0.07 0.24 -0.75 4.76 4.15 1yjuA29 ASN 42 HB2 -0.00 0.04 -0.14 -0.04 2.88 2.73 1yjuA29 ASN 42 HB3 -0.00 -0.08 0.11 -0.04 2.79 2.78 1yjuA29 ASN 42 HD21 -0.02 0.52 0.27 -0.04 7.03 7.76 1yjuA29 ASN 42 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.72 1yjuA29 LYS 43 H -0.01 0.26 -0.25 -0.55 8.42 7.87 1yjuA29 LYS 43 HA -0.00 0.22 1.04 -0.75 4.32 4.82 1yjuA29 LYS 43 HB2 0.01 0.05 -0.12 -0.04 1.87 1.76 1yjuA29 LYS 43 HB3 0.01 0.04 -0.15 -0.04 1.79 1.65 1yjuA29 LYS 43 HG2 0.03 0.05 -0.54 -0.04 1.46 0.95 1yjuA29 LYS 43 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.25 1yjuA29 LYS 43 HD2 0.03 -0.10 0.00 -0.04 1.69 1.58 1yjuA29 LYS 43 HD3 0.08 -0.02 -0.21 -0.04 1.68 1.50 1yjuA29 LYS 43 HE2 0.05 0.05 -0.07 -0.04 2.99 2.97 1yjuA29 LYS 43 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.92 1yjuA29 ALA 44 H 0.01 0.85 0.21 -0.55 8.40 8.92 1yjuA29 ALA 44 HA 0.02 0.08 0.67 -0.75 4.34 4.35 1yjuA29 ALA 44 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.32 1yjuA29 HIS 45 H 0.12 0.74 0.14 -0.55 8.41 8.86 1yjuA29 HIS 45 HA 0.04 0.10 0.73 -0.75 4.63 4.75 1yjuA29 HIS 45 HB2 0.03 -0.01 0.10 -0.04 3.26 3.35 1yjuA29 HIS 45 HB3 0.05 -0.00 0.23 -0.04 3.20 3.44 1yjuA29 HIS 45 HD2 0.10 -0.02 -0.65 -0.04 6.97 6.36 1yjuA29 HIS 45 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 1yjuA29 ILE 46 H 0.02 0.74 0.19 -0.55 8.25 8.65 1yjuA29 ILE 46 HA 0.15 0.18 0.93 -0.75 4.18 4.69 1yjuA29 ILE 46 HB 0.25 0.03 0.11 -0.04 1.89 2.24 1yjuA29 ILE 46 HG12 0.06 -0.05 -0.16 -0.04 1.49 1.30 1yjuA29 ILE 46 HG13 0.08 0.02 -0.25 -0.04 1.21 1.01 1yjuA29 ILE 46 HG23 0.21 0.01 -0.15 -0.04 0.93 0.95 1yjuA29 ILE 46 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.81 1yjuA29 LYS 47 H 0.22 0.74 0.18 -0.55 8.42 9.01 1yjuA29 LYS 47 HA 0.07 0.26 1.08 -0.75 4.32 4.97 1yjuA29 LYS 47 HB2 0.23 -0.11 0.11 -0.04 1.87 2.06 1yjuA29 LYS 47 HB3 0.12 0.12 -0.03 -0.04 1.79 1.96 1yjuA29 LYS 47 HG2 0.31 0.01 -0.20 -0.04 1.46 1.54 1yjuA29 LYS 47 HG3 0.39 -0.06 -0.20 -0.04 1.46 1.54 1yjuA29 LYS 47 HD2 0.13 0.12 -0.10 -0.04 1.69 1.80 1yjuA29 LYS 47 HD3 0.22 -0.04 -0.11 -0.04 1.68 1.71 1yjuA29 LYS 47 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.82 1yjuA29 LYS 47 HE3 0.09 0.01 -0.11 -0.04 2.99 2.94 1yjuA29 TYR 48 H -0.08 0.76 0.16 -0.55 8.29 8.58 1yjuA29 TYR 48 HA 0.05 0.02 0.62 -0.75 4.56 4.49 1yjuA29 TYR 48 HB2 0.03 0.17 0.04 -0.04 3.06 3.25 1yjuA29 TYR 48 HB3 0.04 -0.04 -0.23 -0.04 2.98 2.71 1yjuA29 TYR 48 HD2 0.01 0.05 -0.39 -0.04 7.15 6.78 1yjuA29 TYR 48 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 1yjuA29 ASP 49 H 0.20 0.36 0.19 -0.55 8.40 8.60 1yjuA29 ASP 49 HA -0.06 0.24 0.98 -0.75 4.63 5.04 1yjuA29 ASP 49 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 1yjuA29 ASP 49 HB3 0.05 -0.13 0.07 -0.04 2.70 2.65 1yjuA29 PRO 50 HA 0.24 0.32 0.29 -0.51 4.44 4.78 1yjuA29 PRO 50 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1yjuA29 PRO 50 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 1yjuA29 PRO 50 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1yjuA29 PRO 50 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 1yjuA29 PRO 50 HD2 -0.03 0.16 0.28 -0.04 3.68 4.05 1yjuA29 PRO 50 HD3 -0.13 0.20 0.21 -0.04 3.65 3.89 1yjuA29 GLU 51 H 0.04 0.12 -0.24 -0.55 8.60 7.98 1yjuA29 GLU 51 HA 0.03 0.05 0.36 -0.75 4.29 3.98 1yjuA29 GLU 51 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1yjuA29 GLU 51 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1yjuA29 GLU 51 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 1yjuA29 GLU 51 HG3 0.03 0.06 -0.11 -0.04 2.34 2.28 1yjuA29 ILE 52 H 0.07 0.36 -0.37 -0.55 8.25 7.77 1yjuA29 ILE 52 HA 0.03 0.12 0.85 -0.75 4.18 4.43 1yjuA29 ILE 52 HB 0.04 -0.03 0.10 -0.04 1.89 1.96 1yjuA29 ILE 52 HG12 0.07 -0.17 0.12 -0.04 1.49 1.48 1yjuA29 ILE 52 HG13 0.10 0.22 0.19 -0.04 1.21 1.67 1yjuA29 ILE 52 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 1yjuA29 ILE 52 HD13 0.07 -0.02 0.02 -0.04 0.88 0.91 1yjuA29 ILE 53 H 0.10 0.49 0.08 -0.55 8.25 8.38 1yjuA29 ILE 53 HA -0.03 0.02 0.44 -0.75 4.18 3.86 1yjuA29 ILE 53 HB -0.04 0.03 -0.19 -0.04 1.89 1.65 1yjuA29 ILE 53 HG12 -0.27 0.03 -0.10 -0.04 1.49 1.11 1yjuA29 ILE 53 HG13 -0.15 -0.02 0.10 -0.04 1.21 1.11 1yjuA29 ILE 53 HG23 -0.17 0.01 -0.24 -0.04 0.93 0.48 1yjuA29 ILE 53 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.38 1yjuA29 GLY 54 H -0.06 0.06 0.09 -0.55 8.43 7.98 1yjuA29 GLY 54 HA2 0.06 0.20 0.51 -0.51 4.01 4.28 1yjuA29 GLY 54 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1yjuA29 PRO 55 HA -0.02 0.15 0.45 -0.51 4.44 4.51 1yjuA29 PRO 55 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1yjuA29 PRO 55 HB3 0.15 0.11 0.12 -0.04 2.02 2.35 1yjuA29 PRO 55 HG2 0.00 -0.06 0.16 -0.04 2.03 2.09 1yjuA29 PRO 55 HG3 0.05 0.13 0.12 -0.04 2.03 2.29 1yjuA29 PRO 55 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 1yjuA29 PRO 55 HD3 0.12 0.23 0.21 -0.04 3.65 4.18 1yjuA29 ARG 56 H -0.06 0.20 -0.01 -0.55 8.46 8.04 1yjuA29 ARG 56 HA -0.20 0.07 0.26 -0.75 4.34 3.71 1yjuA29 ARG 56 HB2 -0.11 0.04 0.10 -0.04 1.90 1.89 1yjuA29 ARG 56 HB3 -0.13 0.02 0.01 -0.04 1.80 1.66 1yjuA29 ARG 56 HG2 -0.89 -0.00 -0.04 -0.04 1.67 0.70 1yjuA29 ARG 56 HG3 -0.29 0.01 0.04 -0.04 1.67 1.39 1yjuA29 ARG 56 HD2 -0.08 0.02 0.00 -0.04 3.22 3.12 1yjuA29 ARG 56 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1yjuA29 ASP 57 H -0.10 0.04 -0.51 -0.55 8.40 7.28 1yjuA29 ASP 57 HA 0.10 0.07 0.36 -0.75 4.63 4.41 1yjuA29 ASP 57 HB2 -0.20 0.18 0.01 -0.04 2.71 2.66 1yjuA29 ASP 57 HB3 -0.11 0.05 0.02 -0.04 2.70 2.62 1yjuA29 ILE 58 H -0.23 0.40 -0.18 -0.55 8.25 7.69 1yjuA29 ILE 58 HA -0.17 0.03 0.37 -0.75 4.18 3.66 1yjuA29 ILE 58 HB -0.21 0.11 0.12 -0.04 1.89 1.87 1yjuA29 ILE 58 HG12 -0.63 0.21 -0.00 -0.04 1.49 1.03 1yjuA29 ILE 58 HG13 -0.91 -0.01 -0.08 -0.04 1.21 0.17 1yjuA29 ILE 58 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1yjuA29 ILE 58 HD13 -0.35 -0.01 -0.10 -0.04 0.88 0.38 1yjuA29 ILE 59 H -0.12 0.57 -0.18 -0.55 8.25 7.98 1yjuA29 ILE 59 HA -0.02 -0.03 0.34 -0.75 4.18 3.72 1yjuA29 ILE 59 HB -0.19 0.08 0.11 -0.04 1.89 1.85 1yjuA29 ILE 59 HG12 -0.07 0.17 -0.15 -0.04 1.49 1.41 1yjuA29 ILE 59 HG13 -0.06 -0.03 -0.10 -0.04 1.21 0.98 1yjuA29 ILE 59 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1yjuA29 ILE 59 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.68 1yjuA29 HIS 60 H -0.11 0.67 -0.19 -0.55 8.41 8.23 1yjuA29 HIS 60 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 1yjuA29 HIS 60 HB2 -0.04 0.16 0.17 -0.04 3.26 3.52 1yjuA29 HIS 60 HB3 -0.01 -0.03 0.00 -0.04 3.20 3.11 1yjuA29 HIS 60 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1yjuA29 HIS 60 HE1 -0.02 -0.05 -0.09 -0.04 7.75 7.55 1yjuA29 THR 61 H 0.08 0.46 -0.14 -0.55 8.28 8.13 1yjuA29 THR 61 HA 0.09 0.02 0.36 -0.75 4.39 4.10 1yjuA29 THR 61 HB 0.14 0.06 0.13 -0.04 4.32 4.61 1yjuA29 THR 61 HG23 0.17 -0.02 -0.13 -0.04 1.22 1.21 1yjuA29 ILE 62 H 0.07 0.64 -0.08 -0.55 8.25 8.32 1yjuA29 ILE 62 HA 0.18 -0.05 0.26 -0.75 4.18 3.82 1yjuA29 ILE 62 HB 0.07 0.05 0.13 -0.04 1.89 2.09 1yjuA29 ILE 62 HG12 0.11 -0.07 -0.04 -0.04 1.49 1.45 1yjuA29 ILE 62 HG13 0.07 0.17 -0.01 -0.04 1.21 1.39 1yjuA29 ILE 62 HG23 0.20 0.03 -0.16 -0.04 0.93 0.95 1yjuA29 ILE 62 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.72 1yjuA29 GLU 63 H 0.05 0.70 0.03 -0.55 8.60 8.83 1yjuA29 GLU 63 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1yjuA29 GLU 63 HB2 0.05 0.10 0.09 -0.04 2.09 2.28 1yjuA29 GLU 63 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.89 1yjuA29 GLU 63 HG2 0.02 0.05 0.11 -0.04 2.34 2.49 1yjuA29 GLU 63 HG3 0.02 -0.07 -0.03 -0.04 2.34 2.21 1yjuA29 SER 64 H 0.03 0.58 -0.28 -0.55 8.46 8.25 1yjuA29 SER 64 HA -0.03 -0.03 0.34 -0.75 4.49 4.02 1yjuA29 SER 64 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1yjuA29 SER 64 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 1yjuA29 LEU 65 H -0.04 0.38 -0.53 -0.55 8.37 7.64 1yjuA29 LEU 65 HA -0.10 0.08 0.76 -0.75 4.35 4.34 1yjuA29 LEU 65 HB2 -0.02 0.09 0.20 -0.04 1.64 1.87 1yjuA29 LEU 65 HB3 -0.18 -0.11 0.05 -0.04 1.64 1.37 1yjuA29 LEU 65 HG 0.23 -0.10 -0.11 -0.04 1.64 1.61 1yjuA29 LEU 65 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1yjuA29 LEU 65 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.79 1yjuA29 GLY 66 H -1.36 0.06 0.04 -0.55 8.43 6.64 1yjuA29 GLY 66 HA2 -0.33 0.20 0.38 -0.51 4.01 3.75 1yjuA29 GLY 66 HA3 -0.52 -0.05 0.38 -0.51 4.01 3.30 1yjuA29 PHE 67 H -0.37 0.41 0.04 -0.55 8.34 7.86 1yjuA29 PHE 67 HA 0.01 0.17 0.68 -0.75 4.62 4.72 1yjuA29 PHE 67 HB2 0.01 0.01 -0.14 -0.04 3.15 2.98 1yjuA29 PHE 67 HB3 0.01 -0.07 -0.33 -0.04 3.06 2.63 1yjuA29 PHE 67 HD2 0.01 0.07 -0.27 -0.04 7.28 7.05 1yjuA29 PHE 67 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 1yjuA29 PHE 67 HZ 0.02 -0.04 0.00 -0.04 7.32 7.26 1yjuA29 GLU 68 H 0.11 0.61 0.16 -0.55 8.60 8.93 1yjuA29 GLU 68 HA 0.04 0.07 0.60 -0.75 4.29 4.25 1yjuA29 GLU 68 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 1yjuA29 GLU 68 HB3 0.04 -0.00 0.18 -0.04 1.99 2.17 1yjuA29 GLU 68 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1yjuA29 GLU 68 HG3 0.02 -0.00 0.07 -0.04 2.34 2.38 1yjuA29 ALA 69 H 0.04 0.16 0.20 -0.55 8.40 8.25 1yjuA29 ALA 69 HA 0.04 0.25 0.88 -0.75 4.34 4.76 1yjuA29 ALA 69 HB3 0.05 -0.00 -0.03 -0.04 1.41 1.38 1yjuA29 SER 70 H 0.02 0.46 0.27 -0.55 8.46 8.67 1yjuA29 SER 70 HA 0.01 0.11 0.49 -0.75 4.49 4.35 1yjuA29 SER 70 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.89 1yjuA29 SER 70 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 1yjuA29 LEU 71 H 0.01 0.24 0.06 -0.55 8.37 8.13 1yjuA29 LEU 71 HA 0.01 0.08 0.48 -0.75 4.35 4.17 1yjuA29 LEU 71 HB2 0.01 0.15 0.16 -0.04 1.64 1.92 1yjuA29 LEU 71 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 1yjuA29 LEU 71 HG 0.04 -0.03 -0.11 -0.04 1.64 1.50 1yjuA29 LEU 71 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1yjuA29 LEU 71 HD23 0.09 0.01 0.00 -0.04 0.89 0.96 1yjuA29 VAL 72 H 0.00 0.42 -0.33 -0.55 8.24 7.78 1yjuA29 VAL 72 HA -0.00 -0.01 0.01 -0.75 4.13 3.38 1yjuA29 VAL 72 HB -0.00 0.04 -0.01 -0.04 2.12 2.11 1yjuA29 VAL 72 HG13 0.01 0.02 0.02 -0.04 0.97 0.97 1yjuA29 VAL 72 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.89 1yjuA29 LYS 73 H -0.02 0.41 -0.06 -0.55 8.42 8.21 1yjuA29 LYS 73 HA -0.01 0.08 0.73 -0.75 4.32 4.36 1yjuA29 LYS 73 HB2 -0.04 0.04 0.20 -0.04 1.87 2.03 1yjuA29 LYS 73 HB3 -0.03 -0.00 0.05 -0.04 1.79 1.77 1yjuA29 LYS 73 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1yjuA29 LYS 73 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1yjuA29 LYS 73 HD2 -0.01 -0.01 -0.22 -0.04 1.69 1.41 1yjuA29 LYS 73 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.59 1yjuA29 LYS 73 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1yjuA29 LYS 73 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1yjuA29 ILE 74 H -0.02 0.68 0.06 -0.55 8.25 8.43 1yjuA29 ILE 74 HA -0.02 0.08 0.77 -0.75 4.18 4.26 1yjuA29 ILE 74 HB -0.03 -0.02 0.25 -0.04 1.89 2.04 1yjuA29 ILE 74 HG12 -0.05 0.04 0.04 -0.04 1.49 1.48 1yjuA29 ILE 74 HG13 -0.03 0.16 -0.30 -0.04 1.21 1.00 1yjuA29 ILE 74 HG23 -0.02 0.00 0.03 -0.04 0.93 0.89 1yjuA29 ILE 74 HD13 -0.06 0.00 0.05 -0.04 0.88 0.83 1yjuA29 GLU 75 H -0.01 0.16 -0.13 -0.55 8.60 8.07 1yjuA29 GLU 75 HA -0.00 0.15 0.38 -0.75 4.29 4.07 1yjuA29 GLU 75 HB2 -0.00 0.06 -0.05 -0.04 2.09 2.05 1yjuA29 GLU 75 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 1yjuA29 GLU 75 HG2 0.00 0.17 -0.27 -0.04 2.34 2.20 1yjuA29 GLU 75 HG3 -0.00 0.08 -0.79 -0.04 2.34 1.59