============================================================================= 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 -12.756 2.363 5.659 -99.200 -91.000 HIS 29 0.900 1.246 8.976 2.385 -99.200 -91.000 TYR 34 0.840 -6.336 2.694 -8.186 -99.200 -91.000 HIS 45 0.900 -1.577 -2.969 -9.116 -99.200 -91.000 TYR 48 0.840 6.393 4.226 -5.747 -99.200 -91.000 HIS 60 0.900 7.492 4.587 8.910 -99.200 -91.000 PHE 67 1.000 -3.193 -2.699 8.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA19 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.89 1yjuA19 MET 1 HB2 -0.01 0.00 0.12 -0.04 2.15 2.22 1yjuA19 MET 1 HB3 -0.01 -0.04 0.11 -0.04 2.03 2.05 1yjuA19 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.62 1yjuA19 MET 1 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 1yjuA19 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.07 1yjuA19 GLY 2 H -0.01 0.04 0.08 -0.55 8.43 8.00 1yjuA19 GLY 2 HA2 0.00 0.09 0.72 -0.51 4.01 4.30 1yjuA19 GLY 2 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1yjuA19 ASP 3 H 0.01 0.07 0.13 -0.55 8.40 8.07 1yjuA19 ASP 3 HA -0.01 0.16 0.63 -0.75 4.63 4.66 1yjuA19 ASP 3 HB2 0.05 -0.02 -0.05 -0.04 2.71 2.65 1yjuA19 ASP 3 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1yjuA19 GLY 4 H -0.06 0.22 0.14 -0.55 8.43 8.18 1yjuA19 GLY 4 HA2 -0.07 0.09 0.59 -0.51 4.01 4.10 1yjuA19 GLY 4 HA3 -0.26 0.18 0.49 -0.51 4.01 3.90 1yjuA19 VAL 5 H 0.04 0.36 0.23 -0.55 8.24 8.32 1yjuA19 VAL 5 HA 0.10 0.06 0.55 -0.75 4.13 4.09 1yjuA19 VAL 5 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 1yjuA19 VAL 5 HG13 0.11 0.03 0.00 -0.04 0.97 1.07 1yjuA19 VAL 5 HG23 0.02 0.02 0.11 -0.04 0.95 1.07 1yjuA19 LEU 6 H -0.00 0.72 0.23 -0.55 8.37 8.76 1yjuA19 LEU 6 HA 0.01 0.11 0.71 -0.75 4.35 4.42 1yjuA19 LEU 6 HB2 0.14 0.08 -0.30 -0.04 1.64 1.52 1yjuA19 LEU 6 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 1yjuA19 LEU 6 HG -0.49 -0.04 -0.07 -0.04 1.64 1.00 1yjuA19 LEU 6 HD13 -0.12 -0.02 -0.19 -0.04 0.93 0.56 1yjuA19 LEU 6 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.73 1yjuA19 GLU 7 H -0.08 0.31 -0.00 -0.55 8.60 8.29 1yjuA19 GLU 7 HA -0.14 0.26 0.91 -0.75 4.29 4.57 1yjuA19 GLU 7 HB2 -0.15 0.06 -0.00 -0.04 2.09 1.96 1yjuA19 GLU 7 HB3 -0.06 -0.06 -0.25 -0.04 1.99 1.58 1yjuA19 GLU 7 HG2 -0.05 -0.04 -0.14 -0.04 2.34 2.07 1yjuA19 GLU 7 HG3 -0.06 0.05 -0.14 -0.04 2.34 2.15 1yjuA19 LEU 8 H -0.05 0.70 0.32 -0.55 8.37 8.79 1yjuA19 LEU 8 HA -0.03 0.06 0.96 -0.75 4.35 4.58 1yjuA19 LEU 8 HB2 -0.02 0.07 -0.23 -0.04 1.64 1.41 1yjuA19 LEU 8 HB3 -0.04 -0.07 -0.20 -0.04 1.64 1.28 1yjuA19 LEU 8 HG -0.05 0.10 -0.04 -0.04 1.64 1.61 1yjuA19 LEU 8 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1yjuA19 LEU 8 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1yjuA19 VAL 9 H -0.01 0.65 0.34 -0.55 8.24 8.67 1yjuA19 VAL 9 HA -0.01 0.16 0.99 -0.75 4.13 4.52 1yjuA19 VAL 9 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 1yjuA19 VAL 9 HG13 -0.00 0.01 0.01 -0.04 0.97 0.94 1yjuA19 VAL 9 HG23 -0.00 0.08 0.08 -0.04 0.95 1.06 1yjuA19 VAL 10 H -0.01 0.88 0.46 -0.55 8.24 9.01 1yjuA19 VAL 10 HA 0.01 0.20 0.90 -0.75 4.13 4.49 1yjuA19 VAL 10 HB -0.06 -0.02 -0.20 -0.04 2.12 1.80 1yjuA19 VAL 10 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.72 1yjuA19 VAL 10 HG23 -0.04 -0.02 -0.30 -0.04 0.95 0.55 1yjuA19 ARG 11 H 0.06 0.77 0.27 -0.55 8.46 9.00 1yjuA19 ARG 11 HA 0.02 0.06 0.29 -0.75 4.34 3.96 1yjuA19 ARG 11 HB2 0.03 -0.01 0.06 -0.04 1.90 1.94 1yjuA19 ARG 11 HB3 0.02 0.12 0.14 -0.04 1.80 2.04 1yjuA19 ARG 11 HG2 0.02 0.02 -0.21 -0.04 1.67 1.46 1yjuA19 ARG 11 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 1yjuA19 ARG 11 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 1yjuA19 ARG 11 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1yjuA19 GLY 12 H 0.05 0.24 0.02 -0.55 8.43 8.20 1yjuA19 GLY 12 HA2 0.12 0.05 0.35 -0.51 4.01 4.02 1yjuA19 GLY 12 HA3 0.30 0.28 0.84 -0.51 4.01 4.92 1yjuA19 MET 13 H -0.03 0.10 -0.23 -0.55 8.47 7.76 1yjuA19 MET 13 HA -0.20 -0.04 0.45 -0.75 4.52 3.98 1yjuA19 MET 13 HB2 -0.13 0.04 0.01 -0.04 2.15 2.03 1yjuA19 MET 13 HB3 -0.17 -0.04 -0.13 -0.04 2.03 1.65 1yjuA19 MET 13 HG2 -0.60 -0.02 -0.18 -0.04 2.63 1.78 1yjuA19 MET 13 HG3 -0.70 0.04 -0.14 -0.04 2.56 1.73 1yjuA19 MET 13 HE3 -0.11 -0.01 -0.31 -0.04 2.10 1.63 1yjuA19 THR 14 H 0.02 0.06 0.32 -0.55 8.28 8.12 1yjuA19 THR 14 HA 0.00 0.20 0.79 -0.75 4.39 4.64 1yjuA19 THR 14 HB 0.04 0.12 -0.11 -0.04 4.32 4.33 1yjuA19 THR 14 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 1yjuA19 CYS 15 H 0.00 0.05 0.24 -0.55 8.50 8.25 1yjuA19 CYS 15 HA 0.00 0.21 0.80 -0.75 4.58 4.83 1yjuA19 CYS 15 HB2 0.02 0.21 -0.15 -0.04 2.97 3.01 1yjuA19 CYS 15 HB3 0.03 -0.03 0.01 -0.04 2.97 2.95 1yjuA19 ALA 16 H -0.01 0.28 0.16 -0.55 8.40 8.29 1yjuA19 ALA 16 HA -0.01 0.06 0.41 -0.75 4.34 4.05 1yjuA19 ALA 16 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 1yjuA19 SER 17 H 0.05 0.09 -0.32 -0.55 8.46 7.73 1yjuA19 SER 17 HA 0.31 0.10 0.39 -0.75 4.49 4.53 1yjuA19 SER 17 HB2 0.11 0.11 -0.03 -0.04 3.95 4.09 1yjuA19 SER 17 HB3 0.09 0.04 0.07 -0.04 3.93 4.08 1yjuA19 CYS 18 H 0.06 0.43 -0.03 -0.55 8.50 8.42 1yjuA19 CYS 18 HA 0.17 0.11 0.38 -0.75 4.58 4.49 1yjuA19 CYS 18 HB2 -0.12 -0.03 0.17 -0.04 2.97 2.96 1yjuA19 CYS 18 HB3 -0.50 0.05 0.01 -0.04 2.97 2.49 1yjuA19 VAL 19 H -0.02 0.21 -0.22 -0.55 8.24 7.67 1yjuA19 VAL 19 HA -0.11 0.02 0.32 -0.75 4.13 3.60 1yjuA19 VAL 19 HB 0.00 0.02 0.21 -0.04 2.12 2.30 1yjuA19 VAL 19 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1yjuA19 VAL 19 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1yjuA19 HIS 20 H 0.22 0.67 0.08 -0.55 8.41 8.84 1yjuA19 HIS 20 HA -0.03 -0.01 0.30 -0.75 4.63 4.14 1yjuA19 HIS 20 HB2 -0.01 0.00 0.10 -0.04 3.26 3.31 1yjuA19 HIS 20 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.22 1yjuA19 HIS 20 HD2 -0.00 0.12 0.18 -0.04 6.97 7.23 1yjuA19 HIS 20 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1yjuA19 LYS 21 H -0.06 0.50 -0.29 -0.55 8.42 8.02 1yjuA19 LYS 21 HA -0.23 0.02 0.48 -0.75 4.32 3.84 1yjuA19 LYS 21 HB2 -0.08 0.02 0.10 -0.04 1.87 1.87 1yjuA19 LYS 21 HB3 0.08 0.04 0.18 -0.04 1.79 2.05 1yjuA19 LYS 21 HG2 0.06 -0.03 -0.04 -0.04 1.46 1.41 1yjuA19 LYS 21 HG3 0.09 0.01 -0.21 -0.04 1.46 1.31 1yjuA19 LYS 21 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.63 1yjuA19 LYS 21 HD3 -0.07 -0.03 0.05 -0.04 1.68 1.59 1yjuA19 LYS 21 HE2 -0.18 -0.02 0.00 -0.04 2.99 2.75 1yjuA19 LYS 21 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1yjuA19 ILE 22 H -0.02 0.66 -0.05 -0.55 8.25 8.30 1yjuA19 ILE 22 HA 0.06 0.05 0.39 -0.75 4.18 3.93 1yjuA19 ILE 22 HB -0.09 0.11 0.20 -0.04 1.89 2.06 1yjuA19 ILE 22 HG12 0.11 0.00 0.00 -0.04 1.49 1.56 1yjuA19 ILE 22 HG13 -0.11 0.14 0.08 -0.04 1.21 1.28 1yjuA19 ILE 22 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1yjuA19 ILE 22 HD13 -0.65 -0.04 -0.13 -0.04 0.88 0.02 1yjuA19 GLU 23 H -0.03 0.52 -0.02 -0.55 8.60 8.52 1yjuA19 GLU 23 HA -0.04 -0.06 0.23 -0.75 4.29 3.67 1yjuA19 GLU 23 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1yjuA19 GLU 23 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1yjuA19 GLU 23 HG2 -0.08 -0.11 -0.06 -0.04 2.34 2.06 1yjuA19 GLU 23 HG3 -0.05 0.15 0.08 -0.04 2.34 2.49 1yjuA19 SER 24 H -0.04 0.65 -0.09 -0.55 8.46 8.43 1yjuA19 SER 24 HA -0.03 0.01 0.40 -0.75 4.49 4.12 1yjuA19 SER 24 HB2 -0.04 -0.06 0.13 -0.04 3.95 3.93 1yjuA19 SER 24 HB3 -0.10 0.08 0.11 -0.04 3.93 3.98 1yjuA19 SER 25 H -0.04 0.56 -0.23 -0.55 8.46 8.20 1yjuA19 SER 25 HA -0.09 0.01 0.41 -0.75 4.49 4.07 1yjuA19 SER 25 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 1yjuA19 SER 25 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1yjuA19 LEU 26 H -0.02 0.60 -0.16 -0.55 8.37 8.25 1yjuA19 LEU 26 HA 0.04 0.05 0.67 -0.75 4.35 4.35 1yjuA19 LEU 26 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1yjuA19 LEU 26 HB3 0.16 -0.13 0.02 -0.04 1.64 1.65 1yjuA19 LEU 26 HG 0.07 0.20 -0.02 -0.04 1.64 1.84 1yjuA19 LEU 26 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 1yjuA19 LEU 26 HD23 0.19 -0.01 -0.03 -0.04 0.89 1.00 1yjuA19 THR 27 H -0.02 0.70 0.03 -0.55 8.28 8.45 1yjuA19 THR 27 HA 0.02 -0.07 0.36 -0.75 4.39 3.95 1yjuA19 THR 27 HB -0.02 0.06 0.19 -0.04 4.32 4.52 1yjuA19 THR 27 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.19 1yjuA19 LYS 28 H -0.01 0.25 0.57 -0.55 8.42 8.68 1yjuA19 LYS 28 HA -0.02 0.01 0.48 -0.75 4.32 4.04 1yjuA19 LYS 28 HB2 -0.08 -0.08 0.02 -0.04 1.87 1.69 1yjuA19 LYS 28 HB3 -0.07 0.21 -0.08 -0.04 1.79 1.80 1yjuA19 LYS 28 HG2 -0.18 0.07 -0.18 -0.04 1.46 1.14 1yjuA19 LYS 28 HG3 -0.32 -0.01 -0.44 -0.04 1.46 0.64 1yjuA19 LYS 28 HD2 -0.66 0.05 -0.00 -0.04 1.69 1.04 1yjuA19 LYS 28 HD3 -0.22 -0.08 -0.36 -0.04 1.68 0.97 1yjuA19 LYS 28 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.83 1yjuA19 LYS 28 HE3 -0.10 -0.07 -0.04 -0.04 2.99 2.73 1yjuA19 HIS 29 H -0.12 0.61 0.31 -0.55 8.41 8.67 1yjuA19 HIS 29 HA 0.02 0.11 0.42 -0.75 4.63 4.42 1yjuA19 HIS 29 HB2 0.03 -0.22 0.11 -0.04 3.26 3.14 1yjuA19 HIS 29 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1yjuA19 HIS 29 HD2 0.01 -0.05 0.19 -0.04 6.97 7.07 1yjuA19 HIS 29 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 1yjuA19 ARG 30 H 0.10 0.02 -0.27 -0.55 8.46 7.76 1yjuA19 ARG 30 HA 0.07 0.02 0.25 -0.75 4.34 3.92 1yjuA19 ARG 30 HB2 0.04 0.09 -0.19 -0.04 1.90 1.80 1yjuA19 ARG 30 HB3 0.05 0.16 0.24 -0.04 1.80 2.21 1yjuA19 ARG 30 HG2 0.04 -0.04 0.07 -0.04 1.67 1.70 1yjuA19 ARG 30 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 1yjuA19 ARG 30 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 1yjuA19 ARG 30 HD3 0.03 0.02 0.06 -0.04 3.22 3.29 1yjuA19 GLY 31 H 0.12 -0.13 -0.09 -0.55 8.43 7.79 1yjuA19 GLY 31 HA2 0.07 0.14 0.29 -0.51 4.01 4.00 1yjuA19 GLY 31 HA3 0.08 0.07 0.24 -0.51 4.01 3.89 1yjuA19 ILE 32 H 0.12 -0.02 0.13 -0.55 8.25 7.93 1yjuA19 ILE 32 HA 0.18 0.08 0.97 -0.75 4.18 4.65 1yjuA19 ILE 32 HB 0.11 0.00 0.02 -0.04 1.89 1.98 1yjuA19 ILE 32 HG12 0.08 -0.04 -0.38 -0.04 1.49 1.11 1yjuA19 ILE 32 HG13 0.12 0.14 0.08 -0.04 1.21 1.51 1yjuA19 ILE 32 HG23 0.16 -0.04 -0.04 -0.04 0.93 0.97 1yjuA19 ILE 32 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1yjuA19 LEU 33 H 0.15 0.51 0.35 -0.55 8.37 8.83 1yjuA19 LEU 33 HA 0.10 0.10 0.56 -0.75 4.35 4.35 1yjuA19 LEU 33 HB2 0.13 -0.03 -0.16 -0.04 1.64 1.55 1yjuA19 LEU 33 HB3 0.10 0.01 -0.09 -0.04 1.64 1.61 1yjuA19 LEU 33 HG 0.06 -0.08 -0.25 -0.04 1.64 1.33 1yjuA19 LEU 33 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1yjuA19 LEU 33 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 1yjuA19 TYR 34 H 0.18 0.55 0.27 -0.55 8.29 8.75 1yjuA19 TYR 34 HA 0.05 0.18 0.67 -0.75 4.56 4.70 1yjuA19 TYR 34 HB2 0.04 0.06 -0.33 -0.04 3.06 2.79 1yjuA19 TYR 34 HB3 0.08 -0.07 -0.12 -0.04 2.98 2.83 1yjuA19 TYR 34 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 1yjuA19 TYR 34 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.73 1yjuA19 CYS 35 H -1.13 0.34 0.18 -0.55 8.50 7.34 1yjuA19 CYS 35 HA -0.14 0.14 0.80 -0.75 4.58 4.62 1yjuA19 CYS 35 HB2 -0.11 -0.04 0.03 -0.04 2.97 2.82 1yjuA19 CYS 35 HB3 -0.09 0.03 -0.13 -0.04 2.97 2.74 1yjuA19 SER 36 H -0.07 0.47 0.04 -0.55 8.46 8.35 1yjuA19 SER 36 HA -0.10 0.07 0.48 -0.75 4.49 4.19 1yjuA19 SER 36 HB2 0.07 0.10 0.11 -0.04 3.95 4.18 1yjuA19 SER 36 HB3 0.09 0.10 0.03 -0.04 3.93 4.11 1yjuA19 VAL 37 H -0.05 0.19 -0.01 -0.55 8.24 7.82 1yjuA19 VAL 37 HA -0.03 0.28 0.98 -0.75 4.13 4.61 1yjuA19 VAL 37 HB -0.06 -0.02 0.02 -0.04 2.12 2.01 1yjuA19 VAL 37 HG13 -0.08 0.01 0.09 -0.04 0.97 0.95 1yjuA19 VAL 37 HG23 -0.09 0.01 -0.23 -0.04 0.95 0.59 1yjuA19 ALA 38 H -0.00 0.67 0.25 -0.55 8.40 8.78 1yjuA19 ALA 38 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1yjuA19 ALA 38 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1yjuA19 LEU 39 H -0.03 0.39 0.21 -0.55 8.37 8.40 1yjuA19 LEU 39 HA -0.05 0.06 0.29 -0.75 4.35 3.90 1yjuA19 LEU 39 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 1yjuA19 LEU 39 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1yjuA19 LEU 39 HG -0.06 -0.05 -0.18 -0.04 1.64 1.31 1yjuA19 LEU 39 HD13 -0.02 -0.01 -0.30 -0.04 0.93 0.55 1yjuA19 LEU 39 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.70 1yjuA19 ALA 40 H -0.01 0.04 -0.35 -0.55 8.40 7.54 1yjuA19 ALA 40 HA -0.01 0.08 0.28 -0.75 4.34 3.94 1yjuA19 ALA 40 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 1yjuA19 THR 41 H -0.01 0.40 -0.37 -0.55 8.28 7.75 1yjuA19 THR 41 HA -0.00 0.18 0.74 -0.75 4.39 4.56 1yjuA19 THR 41 HB 0.01 -0.01 -0.06 -0.04 4.32 4.22 1yjuA19 THR 41 HG23 0.01 -0.05 -0.02 -0.04 1.22 1.13 1yjuA19 ASN 42 H -0.02 0.44 -0.24 -0.55 8.53 8.16 1yjuA19 ASN 42 HA -0.04 -0.10 0.21 -0.75 4.76 4.07 1yjuA19 ASN 42 HB2 -0.02 0.06 0.01 -0.04 2.88 2.89 1yjuA19 ASN 42 HB3 -0.01 0.10 0.20 -0.04 2.79 3.03 1yjuA19 ASN 42 HD21 -0.02 0.08 0.06 -0.04 7.03 7.10 1yjuA19 ASN 42 HD22 -0.03 0.37 0.09 -0.04 7.74 8.13 1yjuA19 LYS 43 H -0.02 0.24 -0.27 -0.55 8.42 7.81 1yjuA19 LYS 43 HA -0.02 0.15 0.96 -0.75 4.32 4.65 1yjuA19 LYS 43 HB2 -0.01 0.06 -0.03 -0.04 1.87 1.85 1yjuA19 LYS 43 HB3 0.00 -0.01 -0.15 -0.04 1.79 1.59 1yjuA19 LYS 43 HG2 -0.01 0.10 -0.29 -0.04 1.46 1.22 1yjuA19 LYS 43 HG3 0.00 -0.03 -0.23 -0.04 1.46 1.16 1yjuA19 LYS 43 HD2 0.03 -0.14 -0.27 -0.04 1.69 1.27 1yjuA19 LYS 43 HD3 0.07 -0.02 -0.41 -0.04 1.68 1.28 1yjuA19 LYS 43 HE2 0.03 0.06 -0.09 -0.04 2.99 2.95 1yjuA19 LYS 43 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.91 1yjuA19 ALA 44 H -0.02 0.81 0.24 -0.55 8.40 8.89 1yjuA19 ALA 44 HA -0.01 0.08 0.76 -0.75 4.34 4.41 1yjuA19 ALA 44 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 1yjuA19 HIS 45 H 0.10 0.72 0.15 -0.55 8.41 8.83 1yjuA19 HIS 45 HA 0.03 0.11 0.71 -0.75 4.63 4.72 1yjuA19 HIS 45 HB2 0.04 -0.01 0.11 -0.04 3.26 3.37 1yjuA19 HIS 45 HB3 0.06 -0.03 0.19 -0.04 3.20 3.38 1yjuA19 HIS 45 HD2 0.12 -0.01 -0.66 -0.04 6.97 6.37 1yjuA19 HIS 45 HE1 0.04 0.01 -0.03 -0.04 7.75 7.73 1yjuA19 ILE 46 H -0.04 0.73 0.04 -0.55 8.25 8.43 1yjuA19 ILE 46 HA 0.08 0.20 0.85 -0.75 4.18 4.56 1yjuA19 ILE 46 HB -0.03 0.16 0.12 -0.04 1.89 2.10 1yjuA19 ILE 46 HG12 -0.01 0.03 0.06 -0.04 1.49 1.53 1yjuA19 ILE 46 HG13 -0.01 -0.17 -0.37 -0.04 1.21 0.62 1yjuA19 ILE 46 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1yjuA19 ILE 46 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1yjuA19 LYS 47 H 0.17 0.77 0.27 -0.55 8.42 9.07 1yjuA19 LYS 47 HA 0.21 0.28 0.75 -0.75 4.32 4.81 1yjuA19 LYS 47 HB2 0.26 -0.10 0.06 -0.04 1.87 2.04 1yjuA19 LYS 47 HB3 0.16 0.03 -0.07 -0.04 1.79 1.87 1yjuA19 LYS 47 HG2 0.31 0.04 -0.16 -0.04 1.46 1.60 1yjuA19 LYS 47 HG3 0.44 -0.04 -0.47 -0.04 1.46 1.34 1yjuA19 LYS 47 HD2 0.18 -0.00 -0.15 -0.04 1.69 1.68 1yjuA19 LYS 47 HD3 0.13 0.00 -0.12 -0.04 1.68 1.65 1yjuA19 LYS 47 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.80 1yjuA19 LYS 47 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 1yjuA19 TYR 48 H 0.20 0.86 0.29 -0.55 8.29 9.10 1yjuA19 TYR 48 HA 0.04 -0.09 0.94 -0.75 4.56 4.70 1yjuA19 TYR 48 HB2 0.01 0.14 0.11 -0.04 3.06 3.28 1yjuA19 TYR 48 HB3 0.02 -0.07 -0.26 -0.04 2.98 2.63 1yjuA19 TYR 48 HD2 0.00 0.09 -0.27 -0.04 7.15 6.92 1yjuA19 TYR 48 HE2 -0.01 0.07 -0.25 -0.04 6.85 6.61 1yjuA19 ASP 49 H 0.07 0.72 0.28 -0.55 8.40 8.92 1yjuA19 ASP 49 HA -0.20 0.18 0.75 -0.75 4.63 4.61 1yjuA19 ASP 49 HB2 0.01 0.03 0.30 -0.04 2.71 3.01 1yjuA19 ASP 49 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.71 1yjuA19 PRO 50 HA -0.00 0.26 0.49 -0.51 4.44 4.68 1yjuA19 PRO 50 HB2 -0.06 0.02 0.21 -0.04 2.28 2.41 1yjuA19 PRO 50 HB3 -0.22 -0.02 0.10 -0.04 2.02 1.84 1yjuA19 PRO 50 HG2 -0.17 0.05 0.11 -0.04 2.03 1.97 1yjuA19 PRO 50 HG3 -0.28 0.03 0.09 -0.04 2.03 1.83 1yjuA19 PRO 50 HD2 -0.34 0.12 0.28 -0.04 3.68 3.70 1yjuA19 PRO 50 HD3 -1.13 0.16 -0.04 -0.04 3.65 2.60 1yjuA19 GLU 51 H -0.02 0.50 0.29 -0.55 8.60 8.83 1yjuA19 GLU 51 HA -0.01 0.10 0.61 -0.75 4.29 4.23 1yjuA19 GLU 51 HB2 -0.03 -0.08 -0.06 -0.04 2.09 1.89 1yjuA19 GLU 51 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 1yjuA19 GLU 51 HG2 -0.05 0.04 -0.51 -0.04 2.34 1.77 1yjuA19 GLU 51 HG3 -0.03 -0.00 -0.11 -0.04 2.34 2.16 1yjuA19 ILE 52 H 0.00 0.26 0.26 -0.55 8.25 8.22 1yjuA19 ILE 52 HA 0.02 0.15 0.71 -0.75 4.18 4.30 1yjuA19 ILE 52 HB 0.02 0.08 0.18 -0.04 1.89 2.13 1yjuA19 ILE 52 HG12 0.01 -0.07 0.21 -0.04 1.49 1.60 1yjuA19 ILE 52 HG13 0.04 -0.01 0.10 -0.04 1.21 1.31 1yjuA19 ILE 52 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 1yjuA19 ILE 52 HD13 0.02 0.04 0.07 -0.04 0.88 0.97 1yjuA19 ILE 53 H 0.06 0.29 0.23 -0.55 8.25 8.28 1yjuA19 ILE 53 HA 0.03 0.09 0.46 -0.75 4.18 4.01 1yjuA19 ILE 53 HB 0.05 0.10 -0.20 -0.04 1.89 1.79 1yjuA19 ILE 53 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 1yjuA19 ILE 53 HG13 -0.04 0.08 0.11 -0.04 1.21 1.32 1yjuA19 ILE 53 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 1yjuA19 ILE 53 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.55 1yjuA19 GLY 54 H 0.01 0.11 0.08 -0.55 8.43 8.09 1yjuA19 GLY 54 HA2 0.14 0.22 0.66 -0.51 4.01 4.52 1yjuA19 GLY 54 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 1yjuA19 PRO 55 HA -0.53 0.14 0.46 -0.51 4.44 4.01 1yjuA19 PRO 55 HB2 -0.11 0.03 -0.01 -0.04 2.28 2.16 1yjuA19 PRO 55 HB3 -0.16 0.12 0.08 -0.04 2.02 2.02 1yjuA19 PRO 55 HG2 -0.00 -0.03 0.14 -0.04 2.03 2.09 1yjuA19 PRO 55 HG3 0.06 0.14 0.09 -0.04 2.03 2.28 1yjuA19 PRO 55 HD2 0.05 0.10 0.24 -0.04 3.68 4.03 1yjuA19 PRO 55 HD3 0.20 0.24 0.18 -0.04 3.65 4.23 1yjuA19 ARG 56 H -0.04 0.20 -0.03 -0.55 8.46 8.04 1yjuA19 ARG 56 HA -0.03 0.06 0.36 -0.75 4.34 3.97 1yjuA19 ARG 56 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1yjuA19 ARG 56 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 1yjuA19 ARG 56 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 1yjuA19 ARG 56 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 1yjuA19 ARG 56 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 1yjuA19 ARG 56 HD3 0.06 -0.15 0.12 -0.04 3.22 3.20 1yjuA19 ASP 57 H -0.06 0.02 -0.54 -0.55 8.40 7.28 1yjuA19 ASP 57 HA -0.05 0.10 0.37 -0.75 4.63 4.29 1yjuA19 ASP 57 HB2 -0.13 0.14 0.05 -0.04 2.71 2.73 1yjuA19 ASP 57 HB3 -0.13 0.08 0.02 -0.04 2.70 2.64 1yjuA19 ILE 58 H -0.16 0.31 -0.18 -0.55 8.25 7.67 1yjuA19 ILE 58 HA -0.13 0.07 0.40 -0.75 4.18 3.77 1yjuA19 ILE 58 HB -0.24 0.12 0.15 -0.04 1.89 1.87 1yjuA19 ILE 58 HG12 -0.14 -0.02 -0.05 -0.04 1.49 1.24 1yjuA19 ILE 58 HG13 -0.11 -0.00 -0.01 -0.04 1.21 1.05 1yjuA19 ILE 58 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1yjuA19 ILE 58 HD13 -0.20 -0.00 -0.09 -0.04 0.88 0.55 1yjuA19 ILE 59 H -0.08 0.62 -0.10 -0.55 8.25 8.14 1yjuA19 ILE 59 HA -0.02 0.01 0.22 -0.75 4.18 3.63 1yjuA19 ILE 59 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 1yjuA19 ILE 59 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.27 1yjuA19 ILE 59 HG13 -0.10 0.11 -0.04 -0.04 1.21 1.15 1yjuA19 ILE 59 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.78 1yjuA19 ILE 59 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 1yjuA19 HIS 60 H 0.08 0.69 -0.23 -0.55 8.41 8.41 1yjuA19 HIS 60 HA -0.01 -0.04 0.34 -0.75 4.63 4.17 1yjuA19 HIS 60 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.26 1yjuA19 HIS 60 HB3 -0.03 0.12 0.10 -0.04 3.20 3.35 1yjuA19 HIS 60 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1yjuA19 HIS 60 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1yjuA19 THR 61 H 0.07 0.43 -0.35 -0.55 8.28 7.88 1yjuA19 THR 61 HA 0.07 0.04 0.50 -0.75 4.39 4.25 1yjuA19 THR 61 HB 0.13 0.06 0.14 -0.04 4.32 4.61 1yjuA19 THR 61 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 1yjuA19 ILE 62 H 0.04 0.51 -0.13 -0.55 8.25 8.12 1yjuA19 ILE 62 HA 0.15 -0.05 0.31 -0.75 4.18 3.84 1yjuA19 ILE 62 HB 0.04 0.12 0.15 -0.04 1.89 2.15 1yjuA19 ILE 62 HG12 0.07 -0.07 -0.05 -0.04 1.49 1.41 1yjuA19 ILE 62 HG13 0.04 0.17 -0.02 -0.04 1.21 1.36 1yjuA19 ILE 62 HG23 0.16 0.03 -0.15 -0.04 0.93 0.93 1yjuA19 ILE 62 HD13 -0.00 -0.04 -0.13 -0.04 0.88 0.67 1yjuA19 GLU 63 H -0.03 0.65 0.01 -0.55 8.60 8.68 1yjuA19 GLU 63 HA -0.07 0.09 0.36 -0.75 4.29 3.92 1yjuA19 GLU 63 HB2 -0.26 0.10 0.14 -0.04 2.09 2.03 1yjuA19 GLU 63 HB3 -0.15 -0.05 -0.03 -0.04 1.99 1.72 1yjuA19 GLU 63 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.23 1yjuA19 GLU 63 HG3 -0.03 0.12 0.00 -0.04 2.34 2.39 1yjuA19 SER 64 H -0.21 0.59 -0.30 -0.55 8.46 7.99 1yjuA19 SER 64 HA -0.18 -0.04 0.28 -0.75 4.49 3.80 1yjuA19 SER 64 HB2 -0.39 -0.06 0.11 -0.04 3.95 3.57 1yjuA19 SER 64 HB3 -0.10 0.07 0.16 -0.04 3.93 4.02 1yjuA19 LEU 65 H -0.12 0.37 -0.48 -0.55 8.37 7.60 1yjuA19 LEU 65 HA -0.15 0.08 0.79 -0.75 4.35 4.31 1yjuA19 LEU 65 HB2 -0.09 0.10 0.20 -0.04 1.64 1.80 1yjuA19 LEU 65 HB3 -0.32 -0.10 0.06 -0.04 1.64 1.24 1yjuA19 LEU 65 HG 0.19 -0.11 -0.10 -0.04 1.64 1.58 1yjuA19 LEU 65 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1yjuA19 LEU 65 HD23 0.05 -0.00 -0.17 -0.04 0.89 0.73 1yjuA19 GLY 66 H -1.36 0.06 0.07 -0.55 8.43 6.65 1yjuA19 GLY 66 HA2 -0.35 0.20 0.36 -0.51 4.01 3.70 1yjuA19 GLY 66 HA3 -0.54 -0.06 0.41 -0.51 4.01 3.32 1yjuA19 PHE 67 H -0.37 0.45 0.13 -0.55 8.34 8.00 1yjuA19 PHE 67 HA -0.02 0.21 1.05 -0.75 4.62 5.11 1yjuA19 PHE 67 HB2 -0.02 -0.02 -0.07 -0.04 3.15 2.99 1yjuA19 PHE 67 HB3 -0.02 -0.04 -0.10 -0.04 3.06 2.86 1yjuA19 PHE 67 HD2 -0.02 0.11 -0.16 -0.04 7.28 7.17 1yjuA19 PHE 67 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 1yjuA19 PHE 67 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1yjuA19 GLU 68 H 0.07 0.26 0.25 -0.55 8.60 8.64 1yjuA19 GLU 68 HA 0.02 0.11 0.68 -0.75 4.29 4.34 1yjuA19 GLU 68 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1yjuA19 GLU 68 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1yjuA19 GLU 68 HG2 -0.00 0.00 0.01 -0.04 2.34 2.30 1yjuA19 GLU 68 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.27 1yjuA19 ALA 69 H 0.01 0.23 0.22 -0.55 8.40 8.31 1yjuA19 ALA 69 HA 0.02 0.20 0.78 -0.75 4.34 4.58 1yjuA19 ALA 69 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.26 1yjuA19 SER 70 H -0.00 0.77 0.26 -0.55 8.46 8.94 1yjuA19 SER 70 HA -0.01 0.07 0.74 -0.75 4.49 4.55 1yjuA19 SER 70 HB2 0.00 0.01 -0.23 -0.04 3.95 3.70 1yjuA19 SER 70 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1yjuA19 LEU 71 H -0.01 0.15 0.13 -0.55 8.37 8.09 1yjuA19 LEU 71 HA -0.03 0.10 0.64 -0.75 4.35 4.31 1yjuA19 LEU 71 HB2 -0.02 -0.02 0.15 -0.04 1.64 1.71 1yjuA19 LEU 71 HB3 -0.01 0.03 0.16 -0.04 1.64 1.77 1yjuA19 LEU 71 HG -0.04 0.00 -0.02 -0.04 1.64 1.53 1yjuA19 LEU 71 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1yjuA19 LEU 71 HD23 -0.01 0.07 0.07 -0.04 0.89 0.97 1yjuA19 VAL 72 H -0.02 0.65 0.41 -0.55 8.24 8.73 1yjuA19 VAL 72 HA -0.01 0.17 0.73 -0.75 4.13 4.27 1yjuA19 VAL 72 HB -0.01 0.03 0.14 -0.04 2.12 2.24 1yjuA19 VAL 72 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 1yjuA19 VAL 72 HG23 -0.02 -0.02 -0.33 -0.04 0.95 0.55 1yjuA19 LYS 73 H -0.01 0.06 -0.21 -0.55 8.42 7.70 1yjuA19 LYS 73 HA -0.00 -0.01 0.38 -0.75 4.32 3.94 1yjuA19 LYS 73 HB2 0.00 -0.03 -0.15 -0.04 1.87 1.66 1yjuA19 LYS 73 HB3 -0.00 0.14 0.25 -0.04 1.79 2.15 1yjuA19 LYS 73 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1yjuA19 LYS 73 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.42 1yjuA19 LYS 73 HD2 0.00 0.03 -0.15 -0.04 1.69 1.53 1yjuA19 LYS 73 HD3 0.01 -0.02 -0.23 -0.04 1.68 1.39 1yjuA19 LYS 73 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1yjuA19 LYS 73 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1yjuA19 ILE 74 H -0.01 0.83 0.30 -0.55 8.25 8.82 1yjuA19 ILE 74 HA -0.03 -0.00 0.36 -0.75 4.18 3.76 1yjuA19 ILE 74 HB -0.00 0.08 -0.27 -0.04 1.89 1.66 1yjuA19 ILE 74 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1yjuA19 ILE 74 HG13 0.02 0.13 0.09 -0.04 1.21 1.41 1yjuA19 ILE 74 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1yjuA19 ILE 74 HD13 -0.01 0.00 0.10 -0.04 0.88 0.93 1yjuA19 GLU 75 H 0.01 0.38 0.03 -0.55 8.60 8.48 1yjuA19 GLU 75 HA 0.01 0.22 0.50 -0.75 4.29 4.27 1yjuA19 GLU 75 HB2 0.03 -0.03 0.03 -0.04 2.09 2.09 1yjuA19 GLU 75 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1yjuA19 GLU 75 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 1yjuA19 GLU 75 HG3 0.00 -0.00 -0.51 -0.04 2.34 1.79