============================================================================= 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 -12.476 2.084 4.569 -99.200 -91.000 HIS 29 0.900 1.982 8.399 2.277 -99.200 -91.000 TYR 34 0.840 -7.300 2.881 -7.157 -99.200 -91.000 HIS 45 0.900 -2.123 -3.202 -8.997 -99.200 -91.000 TYR 48 0.840 5.379 4.013 -5.832 -99.200 -91.000 HIS 60 0.900 9.307 5.057 6.531 -99.200 -91.000 PHE 67 1.000 -2.792 -3.040 8.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA6 MET 1 HA 0.00 -0.16 0.24 -0.75 4.52 3.85 1yjuA6 MET 1 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1yjuA6 MET 1 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.94 1yjuA6 MET 1 HG2 0.00 -0.03 0.05 -0.04 2.63 2.61 1yjuA6 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1yjuA6 MET 1 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1yjuA6 GLY 2 H -0.01 0.07 0.13 -0.55 8.43 8.07 1yjuA6 GLY 2 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.78 1yjuA6 GLY 2 HA3 -0.03 -0.01 0.63 -0.51 4.01 4.09 1yjuA6 ASP 3 H -0.06 -0.02 0.04 -0.55 8.40 7.81 1yjuA6 ASP 3 HA 0.02 0.25 0.81 -0.75 4.63 4.96 1yjuA6 ASP 3 HB2 -0.18 -0.08 0.23 -0.04 2.71 2.64 1yjuA6 ASP 3 HB3 0.07 0.01 0.13 -0.04 2.70 2.87 1yjuA6 GLY 4 H -0.11 0.19 0.21 -0.55 8.43 8.18 1yjuA6 GLY 4 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1yjuA6 GLY 4 HA3 0.01 0.21 0.68 -0.51 4.01 4.40 1yjuA6 VAL 5 H 0.08 0.20 -0.41 -0.55 8.24 7.56 1yjuA6 VAL 5 HA 0.12 0.18 0.72 -0.75 4.13 4.39 1yjuA6 VAL 5 HB 0.11 0.10 -0.10 -0.04 2.12 2.19 1yjuA6 VAL 5 HG13 0.03 0.04 -0.15 -0.04 0.97 0.86 1yjuA6 VAL 5 HG23 -0.10 -0.03 -0.11 -0.04 0.95 0.68 1yjuA6 LEU 6 H -0.04 0.80 0.18 -0.55 8.37 8.76 1yjuA6 LEU 6 HA -0.03 0.05 0.43 -0.75 4.35 4.05 1yjuA6 LEU 6 HB2 0.15 0.10 0.03 -0.04 1.64 1.88 1yjuA6 LEU 6 HB3 -0.23 -0.05 -0.02 -0.04 1.64 1.29 1yjuA6 LEU 6 HG -0.15 -0.03 -0.35 -0.04 1.64 1.06 1yjuA6 LEU 6 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1yjuA6 LEU 6 HD23 -0.29 -0.01 -0.08 -0.04 0.89 0.47 1yjuA6 GLU 7 H -0.11 0.14 0.14 -0.55 8.60 8.23 1yjuA6 GLU 7 HA -0.17 0.29 0.99 -0.75 4.29 4.65 1yjuA6 GLU 7 HB2 -0.17 0.05 0.09 -0.04 2.09 2.03 1yjuA6 GLU 7 HB3 -0.08 -0.19 0.15 -0.04 1.99 1.83 1yjuA6 GLU 7 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.24 1yjuA6 GLU 7 HG3 -0.08 0.08 -0.05 -0.04 2.34 2.25 1yjuA6 LEU 8 H -0.09 0.74 0.35 -0.55 8.37 8.82 1yjuA6 LEU 8 HA -0.05 0.00 0.84 -0.75 4.35 4.39 1yjuA6 LEU 8 HB2 -0.05 0.09 -0.22 -0.04 1.64 1.42 1yjuA6 LEU 8 HB3 -0.08 -0.06 -0.12 -0.04 1.64 1.35 1yjuA6 LEU 8 HG -0.09 -0.01 -0.14 -0.04 1.64 1.36 1yjuA6 LEU 8 HD13 -0.14 0.04 -0.07 -0.04 0.93 0.72 1yjuA6 LEU 8 HD23 -0.07 0.01 -0.25 -0.04 0.89 0.54 1yjuA6 VAL 9 H -0.03 0.68 0.32 -0.55 8.24 8.66 1yjuA6 VAL 9 HA -0.03 0.16 0.85 -0.75 4.13 4.36 1yjuA6 VAL 9 HB -0.01 0.05 0.20 -0.04 2.12 2.32 1yjuA6 VAL 9 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.86 1yjuA6 VAL 9 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1yjuA6 VAL 10 H -0.05 0.84 0.20 -0.55 8.24 8.69 1yjuA6 VAL 10 HA 0.00 0.11 0.57 -0.75 4.13 4.06 1yjuA6 VAL 10 HB -0.17 -0.07 -0.11 -0.04 2.12 1.73 1yjuA6 VAL 10 HG13 -0.26 -0.00 -0.26 -0.04 0.97 0.40 1yjuA6 VAL 10 HG23 -0.09 -0.01 -0.24 -0.04 0.95 0.57 1yjuA6 ARG 11 H 0.05 0.72 0.14 -0.55 8.46 8.81 1yjuA6 ARG 11 HA 0.03 0.05 0.64 -0.75 4.34 4.30 1yjuA6 ARG 11 HB2 0.03 -0.01 0.09 -0.04 1.90 1.98 1yjuA6 ARG 11 HB3 0.03 0.03 0.09 -0.04 1.80 1.90 1yjuA6 ARG 11 HG2 0.07 -0.08 0.26 -0.04 1.67 1.88 1yjuA6 ARG 11 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 1yjuA6 ARG 11 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 1yjuA6 ARG 11 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1yjuA6 GLY 12 H 0.06 0.11 0.28 -0.55 8.43 8.33 1yjuA6 GLY 12 HA2 0.11 0.02 0.21 -0.51 4.01 3.84 1yjuA6 GLY 12 HA3 0.27 0.25 0.72 -0.51 4.01 4.74 1yjuA6 MET 13 H 0.01 0.10 0.13 -0.55 8.47 8.16 1yjuA6 MET 13 HA 0.03 0.06 0.51 -0.75 4.52 4.36 1yjuA6 MET 13 HB2 -0.08 0.00 0.17 -0.04 2.15 2.21 1yjuA6 MET 13 HB3 -0.11 -0.08 -0.02 -0.04 2.03 1.77 1yjuA6 MET 13 HG2 -0.55 0.06 -0.14 -0.04 2.63 1.96 1yjuA6 MET 13 HG3 -0.30 0.14 -0.10 -0.04 2.56 2.25 1yjuA6 MET 13 HE3 -0.11 -0.04 -0.31 -0.04 2.10 1.59 1yjuA6 THR 14 H 0.07 0.16 0.18 -0.55 8.28 8.14 1yjuA6 THR 14 HA 0.01 0.16 0.71 -0.75 4.39 4.52 1yjuA6 THR 14 HB 0.04 0.06 -0.33 -0.04 4.32 4.06 1yjuA6 THR 14 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 1yjuA6 CYS 15 H 0.01 0.14 0.10 -0.55 8.50 8.20 1yjuA6 CYS 15 HA -0.01 0.14 0.48 -0.75 4.58 4.44 1yjuA6 CYS 15 HB2 0.01 0.29 0.04 -0.04 2.97 3.27 1yjuA6 CYS 15 HB3 0.02 -0.09 0.01 -0.04 2.97 2.86 1yjuA6 ALA 16 H -0.04 0.26 0.14 -0.55 8.40 8.21 1yjuA6 ALA 16 HA -0.08 0.06 0.38 -0.75 4.34 3.94 1yjuA6 ALA 16 HB3 -0.11 0.05 0.12 -0.04 1.41 1.42 1yjuA6 SER 17 H -0.10 0.06 -0.32 -0.55 8.46 7.55 1yjuA6 SER 17 HA -0.28 0.12 0.46 -0.75 4.49 4.04 1yjuA6 SER 17 HB2 0.02 0.12 0.01 -0.04 3.95 4.05 1yjuA6 SER 17 HB3 -0.05 0.05 0.08 -0.04 3.93 3.96 1yjuA6 CYS 18 H 0.05 0.10 0.01 -0.55 8.50 8.11 1yjuA6 CYS 18 HA 0.21 0.09 0.34 -0.75 4.58 4.48 1yjuA6 CYS 18 HB2 0.12 -0.12 0.15 -0.04 2.97 3.08 1yjuA6 CYS 18 HB3 0.39 0.10 0.02 -0.04 2.97 3.43 1yjuA6 VAL 19 H 0.00 0.54 -0.37 -0.55 8.24 7.86 1yjuA6 VAL 19 HA -0.10 0.02 0.51 -0.75 4.13 3.81 1yjuA6 VAL 19 HB -0.04 0.03 0.08 -0.04 2.12 2.15 1yjuA6 VAL 19 HG13 -0.01 0.02 0.04 -0.04 0.97 0.98 1yjuA6 VAL 19 HG23 -0.04 -0.05 -0.11 -0.04 0.95 0.71 1yjuA6 HIS 20 H 0.05 0.71 0.17 -0.55 8.41 8.79 1yjuA6 HIS 20 HA -0.03 -0.07 0.13 -0.75 4.63 3.90 1yjuA6 HIS 20 HB2 -0.01 -0.05 0.17 -0.04 3.26 3.33 1yjuA6 HIS 20 HB3 -0.01 -0.01 0.19 -0.04 3.20 3.34 1yjuA6 HIS 20 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1yjuA6 HIS 20 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1yjuA6 LYS 21 H 0.24 0.62 -0.50 -0.55 8.42 8.23 1yjuA6 LYS 21 HA 0.08 -0.01 0.38 -0.75 4.32 4.02 1yjuA6 LYS 21 HB2 0.18 -0.02 -0.08 -0.04 1.87 1.90 1yjuA6 LYS 21 HB3 0.19 0.17 0.02 -0.04 1.79 2.12 1yjuA6 LYS 21 HG2 0.14 -0.01 -0.08 -0.04 1.46 1.48 1yjuA6 LYS 21 HG3 0.14 0.02 -0.21 -0.04 1.46 1.37 1yjuA6 LYS 21 HD2 0.06 -0.05 0.05 -0.04 1.69 1.71 1yjuA6 LYS 21 HD3 0.09 -0.03 -0.03 -0.04 1.68 1.66 1yjuA6 LYS 21 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1yjuA6 LYS 21 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 1yjuA6 ILE 22 H 0.03 0.64 -0.15 -0.55 8.25 8.21 1yjuA6 ILE 22 HA 0.04 0.08 0.37 -0.75 4.18 3.92 1yjuA6 ILE 22 HB -0.12 0.03 0.16 -0.04 1.89 1.93 1yjuA6 ILE 22 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.26 1yjuA6 ILE 22 HG13 -0.11 0.15 0.10 -0.04 1.21 1.31 1yjuA6 ILE 22 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1yjuA6 ILE 22 HD13 -0.87 -0.02 -0.03 -0.04 0.88 -0.09 1yjuA6 GLU 23 H -0.05 0.18 -0.12 -0.55 8.60 8.07 1yjuA6 GLU 23 HA -0.12 -0.02 0.27 -0.75 4.29 3.67 1yjuA6 GLU 23 HB2 -0.14 0.08 0.02 -0.04 2.09 2.01 1yjuA6 GLU 23 HB3 -0.15 -0.02 0.01 -0.04 1.99 1.80 1yjuA6 GLU 23 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1yjuA6 GLU 23 HG3 -0.02 0.12 0.16 -0.04 2.34 2.56 1yjuA6 SER 24 H -0.08 0.62 -0.06 -0.55 8.46 8.40 1yjuA6 SER 24 HA -0.08 -0.02 0.29 -0.75 4.49 3.91 1yjuA6 SER 24 HB2 -0.22 -0.04 0.10 -0.04 3.95 3.74 1yjuA6 SER 24 HB3 -0.11 0.06 0.10 -0.04 3.93 3.94 1yjuA6 SER 25 H -0.01 0.57 -0.29 -0.55 8.46 8.19 1yjuA6 SER 25 HA 0.04 -0.01 0.43 -0.75 4.49 4.19 1yjuA6 SER 25 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 1yjuA6 SER 25 HB3 0.06 0.05 0.18 -0.04 3.93 4.18 1yjuA6 LEU 26 H -0.02 0.75 0.01 -0.55 8.37 8.56 1yjuA6 LEU 26 HA -0.19 -0.01 0.21 -0.75 4.35 3.60 1yjuA6 LEU 26 HB2 -0.13 0.10 0.07 -0.04 1.64 1.64 1yjuA6 LEU 26 HB3 -0.24 -0.10 -0.07 -0.04 1.64 1.18 1yjuA6 LEU 26 HG -0.33 -0.06 -0.01 -0.04 1.64 1.20 1yjuA6 LEU 26 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1yjuA6 LEU 26 HD23 -0.14 -0.04 -0.15 -0.04 0.89 0.52 1yjuA6 THR 27 H -0.06 0.72 -0.20 -0.55 8.28 8.19 1yjuA6 THR 27 HA -0.03 -0.07 0.35 -0.75 4.39 3.88 1yjuA6 THR 27 HB -0.03 0.23 0.07 -0.04 4.32 4.55 1yjuA6 THR 27 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1yjuA6 LYS 28 H 0.07 0.64 -0.34 -0.55 8.42 8.24 1yjuA6 LYS 28 HA 0.04 -0.01 0.33 -0.75 4.32 3.93 1yjuA6 LYS 28 HB2 0.02 -0.09 0.15 -0.04 1.87 1.92 1yjuA6 LYS 28 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 1yjuA6 LYS 28 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 1yjuA6 LYS 28 HG3 0.16 0.07 -0.17 -0.04 1.46 1.48 1yjuA6 LYS 28 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 1yjuA6 LYS 28 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1yjuA6 LYS 28 HE2 -0.11 -0.04 -0.05 -0.04 2.99 2.74 1yjuA6 LYS 28 HE3 -0.14 0.01 -0.13 -0.04 2.99 2.68 1yjuA6 HIS 29 H 0.25 0.54 -0.60 -0.55 8.41 8.05 1yjuA6 HIS 29 HA 0.02 0.13 0.77 -0.75 4.63 4.79 1yjuA6 HIS 29 HB2 0.02 0.03 0.04 -0.04 3.26 3.32 1yjuA6 HIS 29 HB3 0.03 -0.08 0.06 -0.04 3.20 3.16 1yjuA6 HIS 29 HD2 0.00 0.12 -0.12 -0.04 6.97 6.93 1yjuA6 HIS 29 HE1 0.02 0.06 -0.44 -0.04 7.75 7.34 1yjuA6 ARG 30 H 0.09 0.63 0.06 -0.55 8.46 8.69 1yjuA6 ARG 30 HA 0.04 0.10 0.38 -0.75 4.34 4.10 1yjuA6 ARG 30 HB2 0.04 0.14 -0.07 -0.04 1.90 1.97 1yjuA6 ARG 30 HB3 0.03 -0.05 0.12 -0.04 1.80 1.86 1yjuA6 ARG 30 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1yjuA6 ARG 30 HG3 0.04 0.07 -0.50 -0.04 1.67 1.24 1yjuA6 ARG 30 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1yjuA6 ARG 30 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1yjuA6 GLY 31 H 0.10 0.18 -0.83 -0.55 8.43 7.33 1yjuA6 GLY 31 HA2 0.04 0.15 0.66 -0.51 4.01 4.35 1yjuA6 GLY 31 HA3 0.07 -0.02 0.24 -0.51 4.01 3.78 1yjuA6 ILE 32 H 0.05 0.23 -0.33 -0.55 8.25 7.66 1yjuA6 ILE 32 HA 0.12 0.01 0.88 -0.75 4.18 4.43 1yjuA6 ILE 32 HB -0.01 0.06 -0.09 -0.04 1.89 1.80 1yjuA6 ILE 32 HG12 0.05 -0.01 -0.27 -0.04 1.49 1.21 1yjuA6 ILE 32 HG13 0.01 -0.07 -0.19 -0.04 1.21 0.91 1yjuA6 ILE 32 HG23 -0.02 -0.04 -0.18 -0.04 0.93 0.64 1yjuA6 ILE 32 HD13 -0.24 0.00 -0.24 -0.04 0.88 0.36 1yjuA6 LEU 33 H 0.10 0.58 0.43 -0.55 8.37 8.93 1yjuA6 LEU 33 HA 0.07 0.16 0.78 -0.75 4.35 4.60 1yjuA6 LEU 33 HB2 0.11 0.02 -0.06 -0.04 1.64 1.67 1yjuA6 LEU 33 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 1yjuA6 LEU 33 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 1yjuA6 LEU 33 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1yjuA6 LEU 33 HD23 0.04 -0.03 -0.23 -0.04 0.89 0.63 1yjuA6 TYR 34 H 0.11 0.58 0.35 -0.55 8.29 8.78 1yjuA6 TYR 34 HA 0.01 0.14 0.44 -0.75 4.56 4.40 1yjuA6 TYR 34 HB2 0.01 0.10 -0.25 -0.04 3.06 2.87 1yjuA6 TYR 34 HB3 0.03 -0.04 -0.08 -0.04 2.98 2.84 1yjuA6 TYR 34 HD2 -0.01 0.07 -0.09 -0.04 7.15 7.08 1yjuA6 TYR 34 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 1yjuA6 CYS 35 H -1.32 0.30 0.06 -0.55 8.50 7.00 1yjuA6 CYS 35 HA -0.10 0.20 0.68 -0.75 4.58 4.61 1yjuA6 CYS 35 HB2 -0.28 0.03 0.07 -0.04 2.97 2.75 1yjuA6 CYS 35 HB3 -0.17 -0.07 -0.06 -0.04 2.97 2.64 1yjuA6 SER 36 H 0.08 0.80 0.13 -0.55 8.46 8.93 1yjuA6 SER 36 HA 0.12 0.14 0.83 -0.75 4.49 4.82 1yjuA6 SER 36 HB2 0.26 0.05 0.05 -0.04 3.95 4.28 1yjuA6 SER 36 HB3 0.11 -0.06 0.19 -0.04 3.93 4.13 1yjuA6 VAL 37 H -0.00 0.21 -0.04 -0.55 8.24 7.86 1yjuA6 VAL 37 HA -0.03 0.23 0.87 -0.75 4.13 4.45 1yjuA6 VAL 37 HB -0.07 -0.05 -0.06 -0.04 2.12 1.91 1yjuA6 VAL 37 HG13 -0.05 0.02 0.00 -0.04 0.97 0.91 1yjuA6 VAL 37 HG23 -0.13 0.03 -0.17 -0.04 0.95 0.64 1yjuA6 ALA 38 H 0.00 0.69 0.32 -0.55 8.40 8.87 1yjuA6 ALA 38 HA 0.00 0.06 0.50 -0.75 4.34 4.14 1yjuA6 ALA 38 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1yjuA6 LEU 39 H -0.02 0.39 0.24 -0.55 8.37 8.43 1yjuA6 LEU 39 HA -0.04 0.07 0.42 -0.75 4.35 4.05 1yjuA6 LEU 39 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1yjuA6 LEU 39 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 1yjuA6 LEU 39 HG -0.02 0.16 -0.02 -0.04 1.64 1.72 1yjuA6 LEU 39 HD13 -0.01 -0.04 -0.26 -0.04 0.93 0.57 1yjuA6 LEU 39 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 1yjuA6 ALA 40 H -0.01 0.06 -0.25 -0.55 8.40 7.65 1yjuA6 ALA 40 HA -0.00 0.10 0.31 -0.75 4.34 3.99 1yjuA6 ALA 40 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1yjuA6 THR 41 H -0.01 0.24 -0.38 -0.55 8.28 7.59 1yjuA6 THR 41 HA -0.00 0.17 0.68 -0.75 4.39 4.48 1yjuA6 THR 41 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 1yjuA6 THR 41 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1yjuA6 ASN 42 H -0.02 0.38 -0.33 -0.55 8.53 8.02 1yjuA6 ASN 42 HA -0.05 -0.08 0.33 -0.75 4.76 4.21 1yjuA6 ASN 42 HB2 -0.01 0.03 -0.09 -0.04 2.88 2.77 1yjuA6 ASN 42 HB3 -0.02 -0.04 0.20 -0.04 2.79 2.88 1yjuA6 ASN 42 HD21 -0.02 0.49 0.26 -0.04 7.03 7.72 1yjuA6 ASN 42 HD22 -0.01 0.46 0.26 -0.04 7.74 8.41 1yjuA6 LYS 43 H -0.04 0.40 -0.18 -0.55 8.42 8.05 1yjuA6 LYS 43 HA -0.05 0.10 1.00 -0.75 4.32 4.62 1yjuA6 LYS 43 HB2 -0.02 0.15 -0.24 -0.04 1.87 1.71 1yjuA6 LYS 43 HB3 -0.01 -0.07 -0.17 -0.04 1.79 1.49 1yjuA6 LYS 43 HG2 -0.03 0.16 -0.33 -0.04 1.46 1.22 1yjuA6 LYS 43 HG3 -0.02 -0.04 -0.24 -0.04 1.46 1.13 1yjuA6 LYS 43 HD2 0.03 -0.13 -0.30 -0.04 1.69 1.25 1yjuA6 LYS 43 HD3 0.05 -0.01 -0.36 -0.04 1.68 1.31 1yjuA6 LYS 43 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1yjuA6 LYS 43 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1yjuA6 ALA 44 H -0.06 0.80 0.26 -0.55 8.40 8.85 1yjuA6 ALA 44 HA -0.03 0.06 0.74 -0.75 4.34 4.35 1yjuA6 ALA 44 HB3 -0.09 0.00 -0.03 -0.04 1.41 1.25 1yjuA6 HIS 45 H 0.10 0.73 0.19 -0.55 8.41 8.89 1yjuA6 HIS 45 HA -0.01 0.08 0.79 -0.75 4.63 4.74 1yjuA6 HIS 45 HB2 0.02 0.00 0.14 -0.04 3.26 3.38 1yjuA6 HIS 45 HB3 0.06 -0.07 0.26 -0.04 3.20 3.40 1yjuA6 HIS 45 HD2 0.07 -0.00 -0.66 -0.04 6.97 6.33 1yjuA6 HIS 45 HE1 0.02 0.04 -0.05 -0.04 7.75 7.71 1yjuA6 ILE 46 H -0.09 0.68 0.18 -0.55 8.25 8.46 1yjuA6 ILE 46 HA 0.02 0.18 0.89 -0.75 4.18 4.53 1yjuA6 ILE 46 HB -0.22 0.08 0.09 -0.04 1.89 1.81 1yjuA6 ILE 46 HG12 -0.11 -0.05 -0.20 -0.04 1.49 1.10 1yjuA6 ILE 46 HG13 -0.13 0.07 -0.14 -0.04 1.21 0.97 1yjuA6 ILE 46 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.47 1yjuA6 ILE 46 HD13 -0.23 -0.00 -0.11 -0.04 0.88 0.50 1yjuA6 LYS 47 H 0.12 0.81 0.25 -0.55 8.42 9.04 1yjuA6 LYS 47 HA 0.21 0.10 0.49 -0.75 4.32 4.37 1yjuA6 LYS 47 HB2 0.22 -0.12 0.14 -0.04 1.87 2.06 1yjuA6 LYS 47 HB3 0.15 0.18 0.12 -0.04 1.79 2.20 1yjuA6 LYS 47 HG2 0.26 0.06 0.11 -0.04 1.46 1.86 1yjuA6 LYS 47 HG3 0.37 -0.10 -0.39 -0.04 1.46 1.30 1yjuA6 LYS 47 HD2 0.13 0.14 0.03 -0.04 1.69 1.95 1yjuA6 LYS 47 HD3 0.23 -0.04 -0.06 -0.04 1.68 1.77 1yjuA6 LYS 47 HE2 0.06 -0.06 -0.11 -0.04 2.99 2.84 1yjuA6 LYS 47 HE3 0.12 -0.01 -0.07 -0.04 2.99 2.98 1yjuA6 TYR 48 H 0.31 0.26 -0.15 -0.55 8.29 8.17 1yjuA6 TYR 48 HA 0.01 0.05 0.80 -0.75 4.56 4.66 1yjuA6 TYR 48 HB2 -0.02 0.22 0.08 -0.04 3.06 3.30 1yjuA6 TYR 48 HB3 -0.02 -0.02 -0.35 -0.04 2.98 2.54 1yjuA6 TYR 48 HD2 -0.02 0.01 -0.25 -0.04 7.15 6.85 1yjuA6 TYR 48 HE2 -0.02 0.02 -0.18 -0.04 6.85 6.62 1yjuA6 ASP 49 H -0.09 0.55 0.27 -0.55 8.40 8.57 1yjuA6 ASP 49 HA -0.30 0.16 0.88 -0.75 4.63 4.62 1yjuA6 ASP 49 HB2 -0.09 0.09 0.12 -0.04 2.71 2.79 1yjuA6 ASP 49 HB3 -0.08 0.09 0.19 -0.04 2.70 2.86 1yjuA6 PRO 50 HA -0.43 0.10 0.42 -0.51 4.44 4.01 1yjuA6 PRO 50 HB2 -0.06 0.08 0.01 -0.04 2.28 2.26 1yjuA6 PRO 50 HB3 -0.18 0.05 0.10 -0.04 2.02 1.95 1yjuA6 PRO 50 HG2 -0.11 0.05 0.16 -0.04 2.03 2.09 1yjuA6 PRO 50 HG3 -0.12 0.03 0.15 -0.04 2.03 2.04 1yjuA6 PRO 50 HD2 -0.19 0.13 0.29 -0.04 3.68 3.88 1yjuA6 PRO 50 HD3 -0.34 0.13 0.29 -0.04 3.65 3.69 1yjuA6 GLU 51 H -0.11 0.09 -0.04 -0.55 8.60 7.99 1yjuA6 GLU 51 HA -0.01 0.15 0.30 -0.75 4.29 3.97 1yjuA6 GLU 51 HB2 -0.02 0.09 0.04 -0.04 2.09 2.16 1yjuA6 GLU 51 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1yjuA6 GLU 51 HG2 -0.06 -0.08 0.11 -0.04 2.34 2.27 1yjuA6 GLU 51 HG3 -0.03 0.05 -0.03 -0.04 2.34 2.28 1yjuA6 ILE 52 H -0.04 -0.06 -0.15 -0.55 8.25 7.44 1yjuA6 ILE 52 HA 0.01 0.12 0.50 -0.75 4.18 4.05 1yjuA6 ILE 52 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 1yjuA6 ILE 52 HG12 0.01 0.00 0.03 -0.04 1.49 1.50 1yjuA6 ILE 52 HG13 0.02 0.03 0.00 -0.04 1.21 1.21 1yjuA6 ILE 52 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.93 1yjuA6 ILE 52 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 1yjuA6 ILE 53 H 0.03 0.08 -0.28 -0.55 8.25 7.53 1yjuA6 ILE 53 HA 0.09 0.18 0.36 -0.75 4.18 4.06 1yjuA6 ILE 53 HB 0.14 0.04 0.01 -0.04 1.89 2.04 1yjuA6 ILE 53 HG12 0.24 -0.00 -0.03 -0.04 1.49 1.66 1yjuA6 ILE 53 HG13 0.14 0.10 -0.07 -0.04 1.21 1.33 1yjuA6 ILE 53 HG23 0.25 -0.02 -0.27 -0.04 0.93 0.86 1yjuA6 ILE 53 HD13 0.10 -0.04 -0.24 -0.04 0.88 0.66 1yjuA6 GLY 54 H 0.08 0.37 -0.04 -0.55 8.43 8.29 1yjuA6 GLY 54 HA2 0.07 0.13 0.44 -0.51 4.01 4.14 1yjuA6 GLY 54 HA3 0.06 0.10 0.67 -0.51 4.01 4.32 1yjuA6 PRO 55 HA -0.01 0.05 0.21 -0.51 4.44 4.18 1yjuA6 PRO 55 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.22 1yjuA6 PRO 55 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1yjuA6 PRO 55 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1yjuA6 PRO 55 HG3 0.11 0.08 0.07 -0.04 2.03 2.24 1yjuA6 PRO 55 HD2 0.07 0.15 0.22 -0.04 3.68 4.07 1yjuA6 PRO 55 HD3 0.19 0.15 0.22 -0.04 3.65 4.17 1yjuA6 ARG 56 H -0.04 0.14 -0.31 -0.55 8.46 7.70 1yjuA6 ARG 56 HA -0.26 0.02 0.42 -0.75 4.34 3.76 1yjuA6 ARG 56 HB2 -0.06 0.03 0.01 -0.04 1.90 1.85 1yjuA6 ARG 56 HB3 -0.30 0.06 -0.08 -0.04 1.80 1.44 1yjuA6 ARG 56 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.56 1yjuA6 ARG 56 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.61 1yjuA6 ARG 56 HD2 0.04 0.01 -0.00 -0.04 3.22 3.22 1yjuA6 ARG 56 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 1yjuA6 ASP 57 H -0.05 0.58 -0.28 -0.55 8.40 8.10 1yjuA6 ASP 57 HA 0.11 0.03 0.37 -0.75 4.63 4.39 1yjuA6 ASP 57 HB2 0.10 0.08 0.18 -0.04 2.71 3.03 1yjuA6 ASP 57 HB3 0.13 0.08 0.11 -0.04 2.70 2.98 1yjuA6 ILE 58 H 0.00 0.24 -0.17 -0.55 8.25 7.78 1yjuA6 ILE 58 HA -0.08 0.05 0.36 -0.75 4.18 3.76 1yjuA6 ILE 58 HB -0.17 0.09 0.08 -0.04 1.89 1.85 1yjuA6 ILE 58 HG12 -0.45 0.02 -0.04 -0.04 1.49 0.98 1yjuA6 ILE 58 HG13 -0.15 0.03 -0.06 -0.04 1.21 1.00 1yjuA6 ILE 58 HG23 -0.20 -0.02 -0.19 -0.04 0.93 0.48 1yjuA6 ILE 58 HD13 -0.28 -0.01 -0.13 -0.04 0.88 0.41 1yjuA6 ILE 59 H -0.13 0.63 -0.17 -0.55 8.25 8.04 1yjuA6 ILE 59 HA -0.04 -0.05 0.32 -0.75 4.18 3.65 1yjuA6 ILE 59 HB -0.18 0.11 0.14 -0.04 1.89 1.91 1yjuA6 ILE 59 HG12 -0.06 -0.07 -0.05 -0.04 1.49 1.27 1yjuA6 ILE 59 HG13 -0.11 0.05 -0.03 -0.04 1.21 1.08 1yjuA6 ILE 59 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1yjuA6 ILE 59 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 1yjuA6 HIS 60 H -0.23 0.74 -0.13 -0.55 8.41 8.24 1yjuA6 HIS 60 HA 0.03 -0.05 0.39 -0.75 4.63 4.25 1yjuA6 HIS 60 HB2 0.05 0.17 0.16 -0.04 3.26 3.61 1yjuA6 HIS 60 HB3 0.03 -0.05 0.03 -0.04 3.20 3.16 1yjuA6 HIS 60 HD2 0.02 -0.07 0.00 -0.04 6.97 6.88 1yjuA6 HIS 60 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.57 1yjuA6 THR 61 H 0.17 0.53 -0.21 -0.55 8.28 8.21 1yjuA6 THR 61 HA 0.12 0.03 0.31 -0.75 4.39 4.10 1yjuA6 THR 61 HB 0.17 0.05 0.11 -0.04 4.32 4.61 1yjuA6 THR 61 HG23 0.18 -0.01 -0.15 -0.04 1.22 1.20 1yjuA6 ILE 62 H 0.07 0.62 -0.10 -0.55 8.25 8.29 1yjuA6 ILE 62 HA 0.19 -0.04 0.31 -0.75 4.18 3.89 1yjuA6 ILE 62 HB 0.05 0.09 0.11 -0.04 1.89 2.10 1yjuA6 ILE 62 HG12 0.00 -0.06 -0.06 -0.04 1.49 1.32 1yjuA6 ILE 62 HG13 -0.01 0.20 -0.04 -0.04 1.21 1.32 1yjuA6 ILE 62 HG23 0.12 -0.03 -0.24 -0.04 0.93 0.74 1yjuA6 ILE 62 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.58 1yjuA6 GLU 63 H 0.09 0.69 -0.03 -0.55 8.60 8.80 1yjuA6 GLU 63 HA 0.07 0.17 0.44 -0.75 4.29 4.21 1yjuA6 GLU 63 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1yjuA6 GLU 63 HB3 0.06 -0.15 0.10 -0.04 1.99 1.96 1yjuA6 GLU 63 HG2 0.09 -0.10 -0.02 -0.04 2.34 2.26 1yjuA6 GLU 63 HG3 0.11 0.18 0.13 -0.04 2.34 2.72 1yjuA6 SER 64 H 0.07 0.58 -0.08 -0.55 8.46 8.48 1yjuA6 SER 64 HA -0.00 -0.02 0.20 -0.75 4.49 3.91 1yjuA6 SER 64 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 1yjuA6 SER 64 HB3 0.05 0.07 0.06 -0.04 3.93 4.08 1yjuA6 LEU 65 H 0.04 0.43 -0.40 -0.55 8.37 7.90 1yjuA6 LEU 65 HA -0.04 0.03 0.76 -0.75 4.35 4.35 1yjuA6 LEU 65 HB2 0.12 0.10 0.19 -0.04 1.64 2.01 1yjuA6 LEU 65 HB3 0.02 -0.10 0.02 -0.04 1.64 1.54 1yjuA6 LEU 65 HG 0.08 0.13 -0.01 -0.04 1.64 1.80 1yjuA6 LEU 65 HD13 0.21 -0.03 -0.14 -0.04 0.93 0.92 1yjuA6 LEU 65 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1yjuA6 GLY 66 H -0.80 0.11 0.07 -0.55 8.43 7.27 1yjuA6 GLY 66 HA2 -0.32 0.16 0.44 -0.51 4.01 3.78 1yjuA6 GLY 66 HA3 -0.58 -0.08 0.38 -0.51 4.01 3.22 1yjuA6 PHE 67 H -0.29 0.38 0.20 -0.55 8.34 8.08 1yjuA6 PHE 67 HA 0.00 0.26 0.86 -0.75 4.62 4.99 1yjuA6 PHE 67 HB2 0.00 -0.02 -0.24 -0.04 3.15 2.85 1yjuA6 PHE 67 HB3 -0.00 -0.00 -0.21 -0.04 3.06 2.81 1yjuA6 PHE 67 HD2 0.00 0.13 -0.16 -0.04 7.28 7.21 1yjuA6 PHE 67 HE2 0.01 0.03 -0.14 -0.04 7.38 7.23 1yjuA6 PHE 67 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 1yjuA6 GLU 68 H 0.17 0.50 0.19 -0.55 8.60 8.91 1yjuA6 GLU 68 HA 0.06 0.10 0.72 -0.75 4.29 4.41 1yjuA6 GLU 68 HB2 0.03 0.06 -0.02 -0.04 2.09 2.13 1yjuA6 GLU 68 HB3 0.05 -0.03 0.13 -0.04 1.99 2.09 1yjuA6 GLU 68 HG2 0.03 0.11 -0.11 -0.04 2.34 2.33 1yjuA6 GLU 68 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1yjuA6 ALA 69 H 0.05 0.12 0.09 -0.55 8.40 8.11 1yjuA6 ALA 69 HA 0.02 0.23 0.69 -0.75 4.34 4.53 1yjuA6 ALA 69 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1yjuA6 SER 70 H -0.01 0.63 0.26 -0.55 8.46 8.79 1yjuA6 SER 70 HA -0.01 0.01 0.29 -0.75 4.49 4.02 1yjuA6 SER 70 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1yjuA6 SER 70 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 1yjuA6 LEU 71 H -0.02 0.14 0.12 -0.55 8.37 8.06 1yjuA6 LEU 71 HA -0.04 -0.01 0.70 -0.75 4.35 4.24 1yjuA6 LEU 71 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 1yjuA6 LEU 71 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 1yjuA6 LEU 71 HG -0.02 -0.00 0.07 -0.04 1.64 1.64 1yjuA6 LEU 71 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1yjuA6 LEU 71 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1yjuA6 VAL 72 H -0.04 0.39 0.50 -0.55 8.24 8.54 1yjuA6 VAL 72 HA -0.02 0.21 0.80 -0.75 4.13 4.36 1yjuA6 VAL 72 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1yjuA6 VAL 72 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.81 1yjuA6 VAL 72 HG23 -0.03 -0.04 -0.19 -0.04 0.95 0.65 1yjuA6 LYS 73 H -0.05 0.53 0.36 -0.55 8.42 8.71 1yjuA6 LYS 73 HA -0.05 -0.18 0.42 -0.75 4.32 3.75 1yjuA6 LYS 73 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.77 1yjuA6 LYS 73 HB3 -0.01 0.13 0.06 -0.04 1.79 1.92 1yjuA6 LYS 73 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1yjuA6 LYS 73 HG3 -0.02 -0.14 0.08 -0.04 1.46 1.34 1yjuA6 LYS 73 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1yjuA6 LYS 73 HD3 0.00 0.05 0.04 -0.04 1.68 1.73 1yjuA6 LYS 73 HE2 0.03 -0.09 0.06 -0.04 2.99 2.96 1yjuA6 LYS 73 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1yjuA6 ILE 74 H -0.04 -0.00 -0.11 -0.55 8.25 7.55 1yjuA6 ILE 74 HA -0.01 0.20 0.55 -0.75 4.18 4.16 1yjuA6 ILE 74 HB -0.00 0.03 0.11 -0.04 1.89 1.99 1yjuA6 ILE 74 HG12 -0.03 -0.07 0.01 -0.04 1.49 1.35 1yjuA6 ILE 74 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.20 1yjuA6 ILE 74 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1yjuA6 ILE 74 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 1yjuA6 GLU 75 H -0.01 0.70 0.05 -0.55 8.60 8.80 1yjuA6 GLU 75 HA 0.00 0.17 0.54 -0.75 4.29 4.24 1yjuA6 GLU 75 HB2 -0.00 0.07 0.01 -0.04 2.09 2.12 1yjuA6 GLU 75 HB3 0.00 0.07 0.03 -0.04 1.99 2.06 1yjuA6 GLU 75 HG2 -0.01 0.06 -0.15 -0.04 2.34 2.20 1yjuA6 GLU 75 HG3 -0.03 -0.21 -0.56 -0.04 2.34 1.50