============================================================================= 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 -6.874 12.457 -1.712 -99.200 -91.000 HIS 29 0.900 0.075 -1.051 -8.509 -99.200 -91.000 TYR 34 0.840 -10.240 -2.734 1.158 -99.200 -91.000 HIS 45 0.900 -6.497 -5.155 5.350 -99.200 -91.000 TYR 48 0.840 0.740 -9.299 -2.516 -99.200 -91.000 HIS 60 0.900 9.765 -1.922 -7.094 -99.200 -91.000 PHE 67 1.000 3.406 9.413 0.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjvA1 MET 1 HA -0.02 -0.04 0.18 -0.75 4.52 3.90 1yjvA1 MET 1 HB2 -0.02 -0.02 -0.04 -0.04 2.15 2.03 1yjvA1 MET 1 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 1yjvA1 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 1yjvA1 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 1yjvA1 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1yjvA1 GLY 2 H -0.02 0.27 0.15 -0.55 8.43 8.28 1yjvA1 GLY 2 HA2 -0.03 0.03 0.42 -0.51 4.01 3.92 1yjvA1 GLY 2 HA3 -0.02 0.07 0.36 -0.51 4.01 3.90 1yjvA1 ASP 3 H -0.03 0.09 0.08 -0.55 8.40 8.00 1yjvA1 ASP 3 HA -0.08 0.12 0.46 -0.75 4.63 4.37 1yjvA1 ASP 3 HB2 -0.04 0.06 0.02 -0.04 2.71 2.70 1yjvA1 ASP 3 HB3 -0.03 -0.01 -0.05 -0.04 2.70 2.57 1yjvA1 GLY 4 H -0.27 0.22 0.09 -0.55 8.43 7.92 1yjvA1 GLY 4 HA2 -0.24 0.10 0.43 -0.51 4.01 3.79 1yjvA1 GLY 4 HA3 -0.83 0.15 0.44 -0.51 4.01 3.26 1yjvA1 VAL 5 H -0.07 0.52 0.36 -0.55 8.24 8.50 1yjvA1 VAL 5 HA -0.01 0.07 0.61 -0.75 4.13 4.05 1yjvA1 VAL 5 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 1yjvA1 VAL 5 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 1yjvA1 VAL 5 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 1yjvA1 LEU 6 H -0.04 0.71 0.28 -0.55 8.37 8.78 1yjvA1 LEU 6 HA -0.01 0.14 0.79 -0.75 4.35 4.52 1yjvA1 LEU 6 HB2 0.30 0.09 -0.35 -0.04 1.64 1.65 1yjvA1 LEU 6 HB3 0.16 -0.04 0.16 -0.04 1.64 1.88 1yjvA1 LEU 6 HG -0.00 -0.09 -0.06 -0.04 1.64 1.45 1yjvA1 LEU 6 HD13 0.08 0.03 0.00 -0.04 0.93 1.01 1yjvA1 LEU 6 HD23 -0.13 -0.02 0.01 -0.04 0.89 0.71 1yjvA1 GLU 7 H -0.15 0.20 0.01 -0.55 8.60 8.12 1yjvA1 GLU 7 HA -0.11 0.26 0.61 -0.75 4.29 4.30 1yjvA1 GLU 7 HB2 -0.42 -0.01 0.09 -0.04 2.09 1.70 1yjvA1 GLU 7 HB3 -0.08 0.01 0.17 -0.04 1.99 2.05 1yjvA1 GLU 7 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1yjvA1 GLU 7 HG3 0.03 -0.03 -0.26 -0.04 2.34 2.04 1yjvA1 LEU 8 H -0.04 0.63 0.34 -0.55 8.37 8.76 1yjvA1 LEU 8 HA -0.02 -0.10 0.75 -0.75 4.35 4.23 1yjvA1 LEU 8 HB2 -0.03 -0.01 -0.24 -0.04 1.64 1.32 1yjvA1 LEU 8 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.56 1yjvA1 LEU 8 HG -0.03 0.04 -0.31 -0.04 1.64 1.30 1yjvA1 LEU 8 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.68 1yjvA1 LEU 8 HD23 -0.04 0.04 0.15 -0.04 0.89 1.00 1yjvA1 VAL 9 H -0.02 0.60 0.43 -0.55 8.24 8.70 1yjvA1 VAL 9 HA -0.01 0.16 0.92 -0.75 4.13 4.44 1yjvA1 VAL 9 HB -0.01 0.02 0.26 -0.04 2.12 2.36 1yjvA1 VAL 9 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1yjvA1 VAL 9 HG23 -0.00 0.05 0.06 -0.04 0.95 1.01 1yjvA1 VAL 10 H -0.03 0.71 -0.00 -0.55 8.24 8.37 1yjvA1 VAL 10 HA -0.01 0.19 0.88 -0.75 4.13 4.44 1yjvA1 VAL 10 HB -0.07 -0.08 -0.18 -0.04 2.12 1.75 1yjvA1 VAL 10 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 1yjvA1 VAL 10 HG23 -0.04 0.01 -0.31 -0.04 0.95 0.57 1yjvA1 ARG 11 H 0.02 0.73 0.21 -0.55 8.46 8.87 1yjvA1 ARG 11 HA -0.00 0.11 0.83 -0.75 4.34 4.53 1yjvA1 ARG 11 HB2 0.03 0.01 -0.05 -0.04 1.90 1.84 1yjvA1 ARG 11 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1yjvA1 ARG 11 HG2 0.00 0.06 -0.03 -0.04 1.67 1.66 1yjvA1 ARG 11 HG3 0.00 -0.03 -0.34 -0.04 1.67 1.26 1yjvA1 ARG 11 HD2 0.01 0.05 -0.07 -0.04 3.22 3.17 1yjvA1 ARG 11 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.06 1yjvA1 GLY 12 H 0.05 0.20 0.12 -0.55 8.43 8.25 1yjvA1 GLY 12 HA2 0.12 0.06 0.36 -0.51 4.01 4.05 1yjvA1 GLY 12 HA3 0.29 0.24 0.76 -0.51 4.01 4.78 1yjvA1 MET 13 H -0.05 0.10 -0.36 -0.55 8.47 7.62 1yjvA1 MET 13 HA -0.29 0.08 0.35 -0.75 4.52 3.91 1yjvA1 MET 13 HB2 -0.12 0.03 0.13 -0.04 2.15 2.15 1yjvA1 MET 13 HB3 -0.21 -0.09 0.03 -0.04 2.03 1.72 1yjvA1 MET 13 HG2 -0.67 0.05 -0.23 -0.04 2.63 1.73 1yjvA1 MET 13 HG3 -0.20 0.08 -0.37 -0.04 2.56 2.04 1yjvA1 MET 13 HE3 -0.09 0.03 -0.14 -0.04 2.10 1.86 1yjvA1 THR 14 H 0.11 0.68 0.27 -0.55 8.28 8.79 1yjvA1 THR 14 HA 0.02 0.08 0.14 -0.75 4.39 3.88 1yjvA1 THR 14 HB 0.07 0.07 0.06 -0.04 4.32 4.48 1yjvA1 THR 14 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 1yjvA1 CYS 15 H 0.02 0.10 -0.22 -0.55 8.50 7.85 1yjvA1 CYS 15 HA -0.00 0.21 0.49 -0.75 4.58 4.52 1yjvA1 CYS 15 HB2 0.00 -0.05 0.18 -0.04 2.97 3.06 1yjvA1 CYS 15 HB3 0.01 0.27 -0.12 -0.04 2.97 3.09 1yjvA1 ALA 16 H -0.02 0.28 0.16 -0.55 8.40 8.27 1yjvA1 ALA 16 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1yjvA1 ALA 16 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 1yjvA1 SER 17 H -0.01 0.10 -0.25 -0.55 8.46 7.76 1yjvA1 SER 17 HA 0.08 0.11 0.34 -0.75 4.49 4.27 1yjvA1 SER 17 HB2 0.07 0.02 -0.05 -0.04 3.95 3.95 1yjvA1 SER 17 HB3 0.11 0.09 0.03 -0.04 3.93 4.13 1yjvA1 CYS 18 H 0.06 0.27 -0.44 -0.55 8.50 7.84 1yjvA1 CYS 18 HA 0.18 0.18 0.70 -0.75 4.58 4.88 1yjvA1 CYS 18 HB2 -0.08 0.02 0.11 -0.04 2.97 2.97 1yjvA1 CYS 18 HB3 -0.37 0.05 -0.01 -0.04 2.97 2.60 1yjvA1 VAL 19 H -0.03 0.43 0.02 -0.55 8.24 8.11 1yjvA1 VAL 19 HA -0.12 0.01 0.20 -0.75 4.13 3.46 1yjvA1 VAL 19 HB -0.01 0.05 0.20 -0.04 2.12 2.31 1yjvA1 VAL 19 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1yjvA1 VAL 19 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 1yjvA1 HIS 20 H 0.19 0.67 -0.00 -0.55 8.41 8.73 1yjvA1 HIS 20 HA -0.04 0.01 0.34 -0.75 4.63 4.19 1yjvA1 HIS 20 HB2 -0.02 0.01 0.09 -0.04 3.26 3.30 1yjvA1 HIS 20 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.21 1yjvA1 HIS 20 HD2 -0.00 0.00 -0.05 -0.04 6.97 6.87 1yjvA1 HIS 20 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1yjvA1 LYS 21 H 0.08 0.29 -0.54 -0.55 8.42 7.69 1yjvA1 LYS 21 HA -0.26 0.04 0.46 -0.75 4.32 3.81 1yjvA1 LYS 21 HB2 -0.06 0.05 0.14 -0.04 1.87 1.96 1yjvA1 LYS 21 HB3 0.08 0.11 0.21 -0.04 1.79 2.15 1yjvA1 LYS 21 HG2 0.07 -0.01 -0.15 -0.04 1.46 1.33 1yjvA1 LYS 21 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1yjvA1 LYS 21 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1yjvA1 LYS 21 HD3 0.14 -0.01 0.02 -0.04 1.68 1.78 1yjvA1 LYS 21 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1yjvA1 LYS 21 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 1yjvA1 ILE 22 H -0.03 0.66 -0.05 -0.55 8.25 8.28 1yjvA1 ILE 22 HA 0.02 0.05 0.39 -0.75 4.18 3.89 1yjvA1 ILE 22 HB -0.14 0.07 0.08 -0.04 1.89 1.86 1yjvA1 ILE 22 HG12 -0.11 0.02 -0.04 -0.04 1.49 1.32 1yjvA1 ILE 22 HG13 -0.20 0.12 -0.03 -0.04 1.21 1.07 1yjvA1 ILE 22 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.61 1yjvA1 ILE 22 HD13 -0.98 -0.03 -0.20 -0.04 0.88 -0.38 1yjvA1 GLU 23 H -0.06 0.62 -0.12 -0.55 8.60 8.50 1yjvA1 GLU 23 HA -0.08 -0.05 0.27 -0.75 4.29 3.68 1yjvA1 GLU 23 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.07 1yjvA1 GLU 23 HB3 -0.04 0.07 0.19 -0.04 1.99 2.17 1yjvA1 GLU 23 HG2 -0.11 -0.03 -0.03 -0.04 2.34 2.13 1yjvA1 GLU 23 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 1yjvA1 SER 24 H -0.07 0.64 -0.03 -0.55 8.46 8.45 1yjvA1 SER 24 HA -0.04 -0.01 0.21 -0.75 4.49 3.90 1yjvA1 SER 24 HB2 -0.09 -0.02 0.14 -0.04 3.95 3.94 1yjvA1 SER 24 HB3 -0.12 0.07 0.14 -0.04 3.93 3.98 1yjvA1 SER 25 H -0.04 0.50 -0.44 -0.55 8.46 7.93 1yjvA1 SER 25 HA 0.01 0.01 0.41 -0.75 4.49 4.16 1yjvA1 SER 25 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1yjvA1 SER 25 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 1yjvA1 LEU 26 H -0.05 0.75 0.01 -0.55 8.37 8.53 1yjvA1 LEU 26 HA -0.25 -0.02 0.35 -0.75 4.35 3.67 1yjvA1 LEU 26 HB2 -0.10 0.19 0.12 -0.04 1.64 1.80 1yjvA1 LEU 26 HB3 -0.16 -0.05 -0.06 -0.04 1.64 1.33 1yjvA1 LEU 26 HG -0.14 -0.08 -0.04 -0.04 1.64 1.34 1yjvA1 LEU 26 HD13 -0.58 -0.02 0.01 -0.04 0.93 0.29 1yjvA1 LEU 26 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 1yjvA1 THR 27 H -0.05 0.68 -0.12 -0.55 8.28 8.23 1yjvA1 THR 27 HA -0.01 0.00 0.25 -0.75 4.39 3.89 1yjvA1 THR 27 HB -0.02 0.11 -0.02 -0.04 4.32 4.35 1yjvA1 THR 27 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1yjvA1 LYS 28 H 0.05 0.43 -0.74 -0.55 8.42 7.61 1yjvA1 LYS 28 HA 0.05 -0.02 0.52 -0.75 4.32 4.13 1yjvA1 LYS 28 HB2 0.06 0.00 0.15 -0.04 1.87 2.04 1yjvA1 LYS 28 HB3 0.15 0.11 0.10 -0.04 1.79 2.12 1yjvA1 LYS 28 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.42 1yjvA1 LYS 28 HG3 0.06 -0.07 -0.19 -0.04 1.46 1.21 1yjvA1 LYS 28 HD2 0.04 0.02 0.11 -0.04 1.69 1.82 1yjvA1 LYS 28 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 1yjvA1 LYS 28 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1yjvA1 LYS 28 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1yjvA1 HIS 29 H 0.24 0.62 -0.13 -0.55 8.41 8.60 1yjvA1 HIS 29 HA 0.02 -0.06 0.47 -0.75 4.63 4.31 1yjvA1 HIS 29 HB2 0.03 0.16 -0.02 -0.04 3.26 3.39 1yjvA1 HIS 29 HB3 0.04 -0.26 -0.10 -0.04 3.20 2.83 1yjvA1 HIS 29 HD2 0.02 0.08 0.04 -0.04 6.97 7.07 1yjvA1 HIS 29 HE1 0.01 -0.08 -0.24 -0.04 7.75 7.40 1yjvA1 ARG 30 H 0.06 0.07 0.21 -0.55 8.46 8.24 1yjvA1 ARG 30 HA 0.06 0.25 0.80 -0.75 4.34 4.70 1yjvA1 ARG 30 HB2 0.03 0.07 0.14 -0.04 1.90 2.11 1yjvA1 ARG 30 HB3 0.03 -0.06 0.14 -0.04 1.80 1.88 1yjvA1 ARG 30 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 1yjvA1 ARG 30 HG3 0.02 0.00 0.04 -0.04 1.67 1.69 1yjvA1 ARG 30 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1yjvA1 ARG 30 HD3 0.04 -0.03 -0.47 -0.04 3.22 2.72 1yjvA1 GLY 31 H 0.11 0.02 -0.11 -0.55 8.43 7.91 1yjvA1 GLY 31 HA2 0.08 0.07 0.43 -0.51 4.01 4.08 1yjvA1 GLY 31 HA3 0.12 -0.02 0.36 -0.51 4.01 3.95 1yjvA1 ILE 32 H 0.08 0.83 -0.61 -0.55 8.25 8.00 1yjvA1 ILE 32 HA 0.09 -0.07 0.70 -0.75 4.18 4.15 1yjvA1 ILE 32 HB 0.06 0.02 0.03 -0.04 1.89 1.96 1yjvA1 ILE 32 HG12 0.01 0.09 -0.24 -0.04 1.49 1.30 1yjvA1 ILE 32 HG13 0.07 0.20 -0.17 -0.04 1.21 1.27 1yjvA1 ILE 32 HG23 0.03 -0.05 -0.21 -0.04 0.93 0.66 1yjvA1 ILE 32 HD13 0.04 -0.02 -0.46 -0.04 0.88 0.39 1yjvA1 LEU 33 H 0.08 0.55 0.24 -0.55 8.37 8.70 1yjvA1 LEU 33 HA 0.06 0.23 0.86 -0.75 4.35 4.75 1yjvA1 LEU 33 HB2 0.05 -0.07 0.03 -0.04 1.64 1.61 1yjvA1 LEU 33 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 1yjvA1 LEU 33 HG 0.01 -0.10 -0.17 -0.04 1.64 1.34 1yjvA1 LEU 33 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1yjvA1 LEU 33 HD23 0.02 0.07 -0.04 -0.04 0.89 0.90 1yjvA1 TYR 34 H 0.16 0.27 0.27 -0.55 8.29 8.44 1yjvA1 TYR 34 HA 0.01 0.17 0.60 -0.75 4.56 4.59 1yjvA1 TYR 34 HB2 0.01 0.12 -0.24 -0.04 3.06 2.91 1yjvA1 TYR 34 HB3 0.05 -0.10 -0.09 -0.04 2.98 2.80 1yjvA1 TYR 34 HD2 0.05 0.03 -0.11 -0.04 7.15 7.08 1yjvA1 TYR 34 HE2 -0.14 -0.01 -0.05 -0.04 6.85 6.60 1yjvA1 CYS 35 H -0.45 0.31 0.10 -0.55 8.50 7.91 1yjvA1 CYS 35 HA -0.14 0.17 0.43 -0.75 4.58 4.28 1yjvA1 CYS 35 HB2 -0.08 0.07 -0.01 -0.04 2.97 2.90 1yjvA1 CYS 35 HB3 -0.13 0.04 0.00 -0.04 2.97 2.84 1yjvA1 SER 36 H -0.17 0.48 -0.15 -0.55 8.46 8.07 1yjvA1 SER 36 HA -0.24 0.12 0.69 -0.75 4.49 4.31 1yjvA1 SER 36 HB2 -0.48 0.07 0.00 -0.04 3.95 3.50 1yjvA1 SER 36 HB3 -0.09 0.03 0.12 -0.04 3.93 3.95 1yjvA1 VAL 37 H -0.10 0.18 0.01 -0.55 8.24 7.78 1yjvA1 VAL 37 HA -0.04 0.22 0.83 -0.75 4.13 4.38 1yjvA1 VAL 37 HB -0.09 -0.04 0.02 -0.04 2.12 1.98 1yjvA1 VAL 37 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.82 1yjvA1 VAL 37 HG23 -0.08 0.03 0.01 -0.04 0.95 0.87 1yjvA1 ALA 38 H -0.04 0.66 0.30 -0.55 8.40 8.77 1yjvA1 ALA 38 HA -0.03 0.08 0.51 -0.75 4.34 4.14 1yjvA1 ALA 38 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1yjvA1 LEU 39 H -0.04 0.20 0.13 -0.55 8.37 8.12 1yjvA1 LEU 39 HA -0.04 0.13 0.66 -0.75 4.35 4.35 1yjvA1 LEU 39 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 1yjvA1 LEU 39 HB3 -0.05 0.00 0.12 -0.04 1.64 1.66 1yjvA1 LEU 39 HG -0.03 -0.11 0.03 -0.04 1.64 1.49 1yjvA1 LEU 39 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.71 1yjvA1 LEU 39 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 1yjvA1 ALA 40 H -0.02 -0.04 -0.23 -0.55 8.40 7.57 1yjvA1 ALA 40 HA -0.01 0.16 0.52 -0.75 4.34 4.25 1yjvA1 ALA 40 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1yjvA1 THR 41 H -0.01 -0.01 -0.10 -0.55 8.28 7.61 1yjvA1 THR 41 HA -0.00 0.15 0.56 -0.75 4.39 4.35 1yjvA1 THR 41 HB 0.00 0.03 -0.21 -0.04 4.32 4.10 1yjvA1 THR 41 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1yjvA1 ASN 42 H -0.02 0.11 -0.13 -0.55 8.53 7.94 1yjvA1 ASN 42 HA -0.03 -0.02 0.48 -0.75 4.76 4.42 1yjvA1 ASN 42 HB2 -0.01 0.12 0.36 -0.04 2.88 3.31 1yjvA1 ASN 42 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 1yjvA1 ASN 42 HD21 -0.02 -0.13 0.14 -0.04 7.03 6.98 1yjvA1 ASN 42 HD22 -0.01 0.29 0.05 -0.04 7.74 8.03 1yjvA1 LYS 43 H -0.03 0.44 0.32 -0.55 8.42 8.60 1yjvA1 LYS 43 HA -0.02 0.13 1.04 -0.75 4.32 4.72 1yjvA1 LYS 43 HB2 0.00 0.09 -0.10 -0.04 1.87 1.82 1yjvA1 LYS 43 HB3 -0.00 0.10 -0.41 -0.04 1.79 1.44 1yjvA1 LYS 43 HG2 0.02 0.05 -0.13 -0.04 1.46 1.36 1yjvA1 LYS 43 HG3 -0.00 -0.12 0.00 -0.04 1.46 1.30 1yjvA1 LYS 43 HD2 0.01 -0.11 -0.42 -0.04 1.69 1.13 1yjvA1 LYS 43 HD3 0.06 0.02 -0.20 -0.04 1.68 1.52 1yjvA1 LYS 43 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 1yjvA1 LYS 43 HE3 0.02 -0.10 -0.18 -0.04 2.99 2.68 1yjvA1 ALA 44 H -0.01 0.79 0.15 -0.55 8.40 8.78 1yjvA1 ALA 44 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1yjvA1 ALA 44 HB3 -0.05 0.02 -0.08 -0.04 1.41 1.26 1yjvA1 HIS 45 H 0.08 0.71 -0.02 -0.55 8.41 8.64 1yjvA1 HIS 45 HA 0.04 0.08 0.63 -0.75 4.63 4.63 1yjvA1 HIS 45 HB2 0.04 0.01 0.11 -0.04 3.26 3.39 1yjvA1 HIS 45 HB3 0.07 -0.01 0.22 -0.04 3.20 3.43 1yjvA1 HIS 45 HD2 0.24 -0.04 -0.55 -0.04 6.97 6.58 1yjvA1 HIS 45 HE1 0.04 0.03 -0.04 -0.04 7.75 7.72 1yjvA1 ILE 46 H 0.01 0.59 0.00 -0.55 8.25 8.30 1yjvA1 ILE 46 HA 0.09 0.24 0.82 -0.75 4.18 4.56 1yjvA1 ILE 46 HB 0.05 0.07 -0.01 -0.04 1.89 1.97 1yjvA1 ILE 46 HG12 0.04 0.23 0.18 -0.04 1.49 1.90 1yjvA1 ILE 46 HG13 0.18 -0.05 -0.24 -0.04 1.21 1.06 1yjvA1 ILE 46 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.78 1yjvA1 ILE 46 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 1yjvA1 LYS 47 H 0.17 0.77 0.14 -0.55 8.42 8.94 1yjvA1 LYS 47 HA 0.06 0.24 0.37 -0.75 4.32 4.24 1yjvA1 LYS 47 HB2 0.16 -0.11 0.14 -0.04 1.87 2.02 1yjvA1 LYS 47 HB3 0.05 -0.03 -0.11 -0.04 1.79 1.65 1yjvA1 LYS 47 HG2 0.17 0.04 -0.12 -0.04 1.46 1.51 1yjvA1 LYS 47 HG3 0.40 0.00 -0.37 -0.04 1.46 1.44 1yjvA1 LYS 47 HD2 0.02 0.00 -0.11 -0.04 1.69 1.56 1yjvA1 LYS 47 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1yjvA1 LYS 47 HE2 -0.15 0.00 -0.12 -0.04 2.99 2.67 1yjvA1 LYS 47 HE3 -0.11 0.03 -0.06 -0.04 2.99 2.81 1yjvA1 TYR 48 H -0.00 0.82 0.07 -0.55 8.29 8.63 1yjvA1 TYR 48 HA 0.03 0.15 0.94 -0.75 4.56 4.92 1yjvA1 TYR 48 HB2 0.02 0.09 -0.00 -0.04 3.06 3.12 1yjvA1 TYR 48 HB3 -0.00 -0.05 -0.02 -0.04 2.98 2.86 1yjvA1 TYR 48 HD2 0.00 0.14 -0.29 -0.04 7.15 6.96 1yjvA1 TYR 48 HE2 -0.01 0.09 -0.07 -0.04 6.85 6.82 1yjvA1 ASP 49 H 0.12 0.64 -0.07 -0.55 8.40 8.54 1yjvA1 ASP 49 HA -0.08 0.05 0.37 -0.75 4.63 4.21 1yjvA1 ASP 49 HB2 0.03 0.11 -0.12 -0.04 2.71 2.70 1yjvA1 ASP 49 HB3 0.08 -0.06 0.17 -0.04 2.70 2.85 1yjvA1 PRO 50 HA 0.17 0.38 0.48 -0.51 4.44 4.96 1yjvA1 PRO 50 HB2 0.01 0.04 0.13 -0.04 2.28 2.42 1yjvA1 PRO 50 HB3 -0.12 0.04 0.12 -0.04 2.02 2.02 1yjvA1 PRO 50 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 1yjvA1 PRO 50 HG3 -0.15 0.04 0.11 -0.04 2.03 2.00 1yjvA1 PRO 50 HD2 -0.09 0.05 0.25 -0.04 3.68 3.85 1yjvA1 PRO 50 HD3 -0.29 0.19 0.42 -0.04 3.65 3.92 1yjvA1 GLU 51 H 0.02 -0.07 -0.30 -0.55 8.60 7.71 1yjvA1 GLU 51 HA 0.03 0.21 0.85 -0.75 4.29 4.63 1yjvA1 GLU 51 HB2 0.02 0.04 0.04 -0.04 2.09 2.14 1yjvA1 GLU 51 HB3 0.01 0.01 0.05 -0.04 1.99 2.03 1yjvA1 GLU 51 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1yjvA1 GLU 51 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.26 1yjvA1 ILE 52 H 0.05 -0.07 -0.06 -0.55 8.25 7.62 1yjvA1 ILE 52 HA 0.04 0.15 0.55 -0.75 4.18 4.17 1yjvA1 ILE 52 HB 0.07 -0.04 0.12 -0.04 1.89 2.00 1yjvA1 ILE 52 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 1yjvA1 ILE 52 HG13 0.03 0.01 -0.07 -0.04 1.21 1.15 1yjvA1 ILE 52 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.86 1yjvA1 ILE 52 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 1yjvA1 ILE 53 H 0.13 0.57 0.19 -0.55 8.25 8.60 1yjvA1 ILE 53 HA 0.08 0.08 0.78 -0.75 4.18 4.37 1yjvA1 ILE 53 HB 0.21 0.17 0.23 -0.04 1.89 2.47 1yjvA1 ILE 53 HG12 0.10 -0.10 -0.18 -0.04 1.49 1.27 1yjvA1 ILE 53 HG13 0.27 0.03 0.00 -0.04 1.21 1.47 1yjvA1 ILE 53 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.88 1yjvA1 ILE 53 HD13 0.07 0.00 0.00 -0.04 0.88 0.92 1yjvA1 GLY 54 H 0.01 0.12 0.21 -0.55 8.43 8.23 1yjvA1 GLY 54 HA2 -0.06 0.29 0.71 -0.51 4.01 4.44 1yjvA1 GLY 54 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 1yjvA1 PRO 55 HA -0.43 0.09 0.34 -0.51 4.44 3.93 1yjvA1 PRO 55 HB2 -0.19 0.04 -0.01 -0.04 2.28 2.07 1yjvA1 PRO 55 HB3 -0.37 0.10 0.10 -0.04 2.02 1.81 1yjvA1 PRO 55 HG2 -0.16 -0.02 0.10 -0.04 2.03 1.91 1yjvA1 PRO 55 HG3 -0.16 0.14 0.08 -0.04 2.03 2.04 1yjvA1 PRO 55 HD2 -0.17 0.14 0.23 -0.04 3.68 3.84 1yjvA1 PRO 55 HD3 -0.60 0.23 0.17 -0.04 3.65 3.41 1yjvA1 ARG 56 H -0.19 0.17 -0.23 -0.55 8.46 7.66 1yjvA1 ARG 56 HA -0.30 0.06 0.37 -0.75 4.34 3.72 1yjvA1 ARG 56 HB2 -0.23 0.06 0.04 -0.04 1.90 1.73 1yjvA1 ARG 56 HB3 -0.11 0.03 0.08 -0.04 1.80 1.75 1yjvA1 ARG 56 HG2 -0.10 -0.14 -0.05 -0.04 1.67 1.34 1yjvA1 ARG 56 HG3 -0.12 0.07 -0.19 -0.04 1.67 1.38 1yjvA1 ARG 56 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 1yjvA1 ARG 56 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 1yjvA1 ASP 57 H -0.18 0.42 -0.33 -0.55 8.40 7.76 1yjvA1 ASP 57 HA -0.04 0.07 0.37 -0.75 4.63 4.28 1yjvA1 ASP 57 HB2 0.04 0.07 0.18 -0.04 2.71 2.96 1yjvA1 ASP 57 HB3 0.08 0.04 0.04 -0.04 2.70 2.82 1yjvA1 ILE 58 H -0.08 0.26 -0.06 -0.55 8.25 7.81 1yjvA1 ILE 58 HA 0.00 0.05 0.43 -0.75 4.18 3.91 1yjvA1 ILE 58 HB -0.13 0.09 0.14 -0.04 1.89 1.96 1yjvA1 ILE 58 HG12 -0.10 0.01 -0.01 -0.04 1.49 1.34 1yjvA1 ILE 58 HG13 -0.06 -0.01 0.00 -0.04 1.21 1.10 1yjvA1 ILE 58 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1yjvA1 ILE 58 HD13 -0.08 0.03 -0.08 -0.04 0.88 0.71 1yjvA1 ILE 59 H -0.15 0.59 -0.20 -0.55 8.25 7.94 1yjvA1 ILE 59 HA -0.02 -0.02 0.35 -0.75 4.18 3.73 1yjvA1 ILE 59 HB -0.21 0.09 0.14 -0.04 1.89 1.88 1yjvA1 ILE 59 HG12 -0.05 -0.04 -0.07 -0.04 1.49 1.29 1yjvA1 ILE 59 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.04 1yjvA1 ILE 59 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1yjvA1 ILE 59 HD13 -0.10 -0.03 -0.21 -0.04 0.88 0.50 1yjvA1 HIS 60 H -0.28 0.69 -0.04 -0.55 8.41 8.23 1yjvA1 HIS 60 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1yjvA1 HIS 60 HB2 0.03 0.11 0.16 -0.04 3.26 3.52 1yjvA1 HIS 60 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1yjvA1 HIS 60 HD2 0.00 -0.06 -0.00 -0.04 6.97 6.87 1yjvA1 HIS 60 HE1 -0.01 -0.05 -0.10 -0.04 7.75 7.55 1yjvA1 THR 61 H 0.12 0.57 -0.26 -0.55 8.28 8.15 1yjvA1 THR 61 HA 0.11 0.03 0.42 -0.75 4.39 4.20 1yjvA1 THR 61 HB 0.09 0.05 0.15 -0.04 4.32 4.57 1yjvA1 THR 61 HG23 0.14 -0.01 -0.12 -0.04 1.22 1.19 1yjvA1 ILE 62 H 0.06 0.70 -0.00 -0.55 8.25 8.46 1yjvA1 ILE 62 HA 0.19 -0.07 0.31 -0.75 4.18 3.86 1yjvA1 ILE 62 HB 0.05 0.15 0.13 -0.04 1.89 2.18 1yjvA1 ILE 62 HG12 0.04 -0.09 -0.05 -0.04 1.49 1.35 1yjvA1 ILE 62 HG13 0.02 0.10 0.01 -0.04 1.21 1.30 1yjvA1 ILE 62 HG23 0.12 0.00 -0.42 -0.04 0.93 0.59 1yjvA1 ILE 62 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.60 1yjvA1 GLU 63 H 0.07 0.69 -0.16 -0.55 8.60 8.67 1yjvA1 GLU 63 HA 0.02 0.19 0.50 -0.75 4.29 4.25 1yjvA1 GLU 63 HB2 0.07 0.08 0.12 -0.04 2.09 2.33 1yjvA1 GLU 63 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1yjvA1 GLU 63 HG2 0.04 0.00 0.06 -0.04 2.34 2.41 1yjvA1 GLU 63 HG3 0.06 0.03 0.02 -0.04 2.34 2.40 1yjvA1 SER 64 H 0.05 0.58 -0.13 -0.55 8.46 8.42 1yjvA1 SER 64 HA -0.01 -0.04 0.33 -0.75 4.49 4.02 1yjvA1 SER 64 HB2 0.03 0.00 0.14 -0.04 3.95 4.09 1yjvA1 SER 64 HB3 0.04 0.03 0.14 -0.04 3.93 4.10 1yjvA1 LEU 65 H 0.02 0.40 -0.38 -0.55 8.37 7.85 1yjvA1 LEU 65 HA -0.07 0.06 0.75 -0.75 4.35 4.33 1yjvA1 LEU 65 HB2 0.10 0.11 0.18 -0.04 1.64 1.99 1yjvA1 LEU 65 HB3 -0.17 -0.09 0.07 -0.04 1.64 1.41 1yjvA1 LEU 65 HG 0.23 -0.10 -0.06 -0.04 1.64 1.67 1yjvA1 LEU 65 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1yjvA1 LEU 65 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.77 1yjvA1 GLY 66 H -0.85 0.06 0.08 -0.55 8.43 7.17 1yjvA1 GLY 66 HA2 -0.25 0.21 0.34 -0.51 4.01 3.80 1yjvA1 GLY 66 HA3 -0.49 -0.07 0.46 -0.51 4.01 3.40 1yjvA1 PHE 67 H -0.13 0.56 0.24 -0.55 8.34 8.47 1yjvA1 PHE 67 HA 0.00 0.12 0.88 -0.75 4.62 4.87 1yjvA1 PHE 67 HB2 -0.00 0.06 -0.01 -0.04 3.15 3.15 1yjvA1 PHE 67 HB3 -0.00 0.09 0.08 -0.04 3.06 3.19 1yjvA1 PHE 67 HD2 0.00 0.07 -0.08 -0.04 7.28 7.23 1yjvA1 PHE 67 HE2 0.00 0.05 -0.06 -0.04 7.38 7.34 1yjvA1 PHE 67 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 1yjvA1 GLU 68 H 0.17 0.58 0.28 -0.55 8.60 9.09 1yjvA1 GLU 68 HA 0.06 0.17 0.71 -0.75 4.29 4.48 1yjvA1 GLU 68 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 1yjvA1 GLU 68 HB3 0.04 0.09 -0.06 -0.04 1.99 2.02 1yjvA1 GLU 68 HG2 0.07 0.05 -0.17 -0.04 2.34 2.25 1yjvA1 GLU 68 HG3 0.07 -0.09 -0.08 -0.04 2.34 2.19 1yjvA1 ALA 69 H 0.02 0.29 0.20 -0.55 8.40 8.37 1yjvA1 ALA 69 HA 0.01 0.11 0.67 -0.75 4.34 4.37 1yjvA1 ALA 69 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.32 1yjvA1 SER 70 H -0.01 0.77 0.25 -0.55 8.46 8.93 1yjvA1 SER 70 HA -0.01 0.05 0.46 -0.75 4.49 4.24 1yjvA1 SER 70 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.83 1yjvA1 SER 70 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.87 1yjvA1 LEU 71 H -0.02 0.19 0.06 -0.55 8.37 8.06 1yjvA1 LEU 71 HA -0.02 -0.03 0.58 -0.75 4.35 4.13 1yjvA1 LEU 71 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 1yjvA1 LEU 71 HB3 -0.01 0.13 -0.24 -0.04 1.64 1.48 1yjvA1 LEU 71 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 1yjvA1 LEU 71 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 1yjvA1 LEU 71 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 1yjvA1 VAL 72 H -0.01 0.15 0.29 -0.55 8.24 8.12 1yjvA1 VAL 72 HA -0.00 0.10 0.55 -0.75 4.13 4.01 1yjvA1 VAL 72 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1yjvA1 VAL 72 HG13 -0.00 0.00 -0.03 -0.04 0.97 0.90 1yjvA1 VAL 72 HG23 -0.00 0.01 0.11 -0.04 0.95 1.02 1yjvA1 LYS 73 H -0.01 0.09 -0.12 -0.55 8.42 7.82 1yjvA1 LYS 73 HA -0.00 0.12 0.38 -0.75 4.32 4.06 1yjvA1 LYS 73 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1yjvA1 LYS 73 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1yjvA1 LYS 73 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1yjvA1 LYS 73 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1yjvA1 LYS 73 HD2 0.00 0.07 -0.48 -0.04 1.69 1.24 1yjvA1 LYS 73 HD3 0.00 0.03 -0.12 -0.04 1.68 1.55 1yjvA1 LYS 73 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1yjvA1 LYS 73 HE3 0.00 -0.06 0.03 -0.04 2.99 2.93 1yjvA1 ILE 74 H -0.00 0.60 0.00 -0.55 8.25 8.30 1yjvA1 ILE 74 HA -0.00 0.04 0.48 -0.75 4.18 3.95 1yjvA1 ILE 74 HB -0.00 -0.08 0.20 -0.04 1.89 1.96 1yjvA1 ILE 74 HG12 -0.00 0.23 0.05 -0.04 1.49 1.73 1yjvA1 ILE 74 HG13 -0.00 -0.05 0.07 -0.04 1.21 1.18 1yjvA1 ILE 74 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1yjvA1 ILE 74 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1yjvA1 GLU 75 H 0.00 0.10 -0.02 -0.55 8.60 8.13 1yjvA1 GLU 75 HA 0.00 0.14 0.22 -0.75 4.29 3.90 1yjvA1 GLU 75 HB2 0.00 0.00 0.06 -0.04 2.09 2.12 1yjvA1 GLU 75 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 1yjvA1 GLU 75 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1yjvA1 GLU 75 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30