============================================================================= 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 -12.979 2.171 5.464 -99.200 -91.000 HIS 29 0.900 1.676 8.824 2.291 -99.200 -91.000 TYR 34 0.840 -6.825 2.515 -8.045 -99.200 -91.000 HIS 45 0.900 -1.510 -2.957 -9.089 -99.200 -91.000 TYR 48 0.840 6.636 3.540 -6.175 -99.200 -91.000 HIS 60 0.900 9.432 4.335 6.571 -99.200 -91.000 PHE 67 1.000 -2.742 -3.068 8.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA16 MET 1 HA -0.04 -0.07 0.20 -0.75 4.52 3.85 1yjuA16 MET 1 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.15 1yjuA16 MET 1 HB3 -0.03 0.00 0.04 -0.04 2.03 2.01 1yjuA16 MET 1 HG2 -0.03 -0.01 0.04 -0.04 2.63 2.59 1yjuA16 MET 1 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.50 1yjuA16 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1yjuA16 GLY 2 H -0.03 0.07 0.07 -0.55 8.43 8.00 1yjuA16 GLY 2 HA2 -0.02 0.10 0.63 -0.51 4.01 4.21 1yjuA16 GLY 2 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.79 1yjuA16 ASP 3 H -0.00 0.04 0.06 -0.55 8.40 7.95 1yjuA16 ASP 3 HA -0.00 0.03 0.31 -0.75 4.63 4.21 1yjuA16 ASP 3 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 1yjuA16 ASP 3 HB3 0.06 0.14 -0.02 -0.04 2.70 2.83 1yjuA16 GLY 4 H -0.08 0.46 0.36 -0.55 8.43 8.62 1yjuA16 GLY 4 HA2 -0.00 0.10 0.81 -0.51 4.01 4.40 1yjuA16 GLY 4 HA3 -0.24 -0.01 0.39 -0.51 4.01 3.63 1yjuA16 VAL 5 H 0.22 0.18 0.00 -0.55 8.24 8.09 1yjuA16 VAL 5 HA 0.08 0.15 0.62 -0.75 4.13 4.22 1yjuA16 VAL 5 HB 0.06 0.10 -0.14 -0.04 2.12 2.10 1yjuA16 VAL 5 HG13 0.03 0.01 0.05 -0.04 0.97 1.01 1yjuA16 VAL 5 HG23 -0.18 -0.03 -0.06 -0.04 0.95 0.64 1yjuA16 LEU 6 H 0.06 0.62 0.11 -0.55 8.37 8.62 1yjuA16 LEU 6 HA -0.22 0.18 0.84 -0.75 4.35 4.39 1yjuA16 LEU 6 HB2 -1.33 -0.03 0.11 -0.04 1.64 0.36 1yjuA16 LEU 6 HB3 -0.45 0.02 0.23 -0.04 1.64 1.40 1yjuA16 LEU 6 HG -0.26 -0.02 -0.07 -0.04 1.64 1.24 1yjuA16 LEU 6 HD13 -0.27 0.04 -0.05 -0.04 0.93 0.61 1yjuA16 LEU 6 HD23 -0.51 -0.01 0.02 -0.04 0.89 0.35 1yjuA16 GLU 7 H -0.15 0.57 -0.07 -0.55 8.60 8.40 1yjuA16 GLU 7 HA -0.18 0.19 0.85 -0.75 4.29 4.40 1yjuA16 GLU 7 HB2 -0.20 0.07 0.06 -0.04 2.09 1.98 1yjuA16 GLU 7 HB3 -0.10 -0.11 -0.14 -0.04 1.99 1.59 1yjuA16 GLU 7 HG2 -0.09 -0.25 0.01 -0.04 2.34 1.97 1yjuA16 GLU 7 HG3 -0.09 0.16 -0.11 -0.04 2.34 2.26 1yjuA16 LEU 8 H -0.09 0.67 0.25 -0.55 8.37 8.65 1yjuA16 LEU 8 HA -0.07 0.05 0.67 -0.75 4.35 4.25 1yjuA16 LEU 8 HB2 -0.06 0.08 -0.40 -0.04 1.64 1.21 1yjuA16 LEU 8 HB3 -0.10 -0.00 -0.18 -0.04 1.64 1.32 1yjuA16 LEU 8 HG -0.10 0.10 -0.04 -0.04 1.64 1.56 1yjuA16 LEU 8 HD13 -0.06 -0.05 -0.21 -0.04 0.93 0.57 1yjuA16 LEU 8 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.56 1yjuA16 VAL 9 H -0.04 0.72 0.20 -0.55 8.24 8.57 1yjuA16 VAL 9 HA -0.03 0.11 0.90 -0.75 4.13 4.35 1yjuA16 VAL 9 HB -0.02 -0.01 0.19 -0.04 2.12 2.24 1yjuA16 VAL 9 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.90 1yjuA16 VAL 9 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.88 1yjuA16 VAL 10 H -0.05 0.57 0.47 -0.55 8.24 8.68 1yjuA16 VAL 10 HA -0.02 0.18 0.70 -0.75 4.13 4.24 1yjuA16 VAL 10 HB -0.13 -0.03 -0.19 -0.04 2.12 1.73 1yjuA16 VAL 10 HG13 -0.26 -0.00 -0.09 -0.04 0.97 0.58 1yjuA16 VAL 10 HG23 -0.12 -0.03 -0.11 -0.04 0.95 0.66 1yjuA16 ARG 11 H 0.07 0.54 0.25 -0.55 8.46 8.76 1yjuA16 ARG 11 HA 0.02 0.09 0.47 -0.75 4.34 4.17 1yjuA16 ARG 11 HB2 0.06 -0.07 0.11 -0.04 1.90 1.97 1yjuA16 ARG 11 HB3 0.04 0.02 0.08 -0.04 1.80 1.89 1yjuA16 ARG 11 HG2 0.01 0.18 -0.09 -0.04 1.67 1.73 1yjuA16 ARG 11 HG3 0.02 -0.06 -0.58 -0.04 1.67 1.01 1yjuA16 ARG 11 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1yjuA16 ARG 11 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1yjuA16 GLY 12 H 0.06 0.16 0.07 -0.55 8.43 8.17 1yjuA16 GLY 12 HA2 0.12 0.05 0.24 -0.51 4.01 3.91 1yjuA16 GLY 12 HA3 0.29 0.28 0.74 -0.51 4.01 4.81 1yjuA16 MET 13 H -0.02 0.07 -0.10 -0.55 8.47 7.88 1yjuA16 MET 13 HA -0.01 0.08 0.55 -0.75 4.52 4.38 1yjuA16 MET 13 HB2 -0.09 0.02 0.11 -0.04 2.15 2.15 1yjuA16 MET 13 HB3 -0.13 -0.04 -0.06 -0.04 2.03 1.76 1yjuA16 MET 13 HG2 -0.61 0.08 -0.20 -0.04 2.63 1.86 1yjuA16 MET 13 HG3 -0.35 -0.03 -0.21 -0.04 2.56 1.94 1yjuA16 MET 13 HE3 -0.12 -0.02 -0.33 -0.04 2.10 1.59 1yjuA16 THR 14 H 0.11 0.50 0.24 -0.55 8.28 8.59 1yjuA16 THR 14 HA 0.03 0.13 0.45 -0.75 4.39 4.26 1yjuA16 THR 14 HB 0.06 0.07 0.03 -0.04 4.32 4.44 1yjuA16 THR 14 HG23 0.07 0.01 0.06 -0.04 1.22 1.32 1yjuA16 CYS 15 H 0.05 0.12 0.05 -0.55 8.50 8.17 1yjuA16 CYS 15 HA 0.02 0.21 0.78 -0.75 4.58 4.84 1yjuA16 CYS 15 HB2 0.03 0.20 -0.19 -0.04 2.97 2.96 1yjuA16 CYS 15 HB3 0.05 -0.02 -0.01 -0.04 2.97 2.94 1yjuA16 ALA 16 H 0.01 0.27 0.15 -0.55 8.40 8.28 1yjuA16 ALA 16 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1yjuA16 ALA 16 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 1yjuA16 SER 17 H 0.06 0.08 -0.34 -0.55 8.46 7.72 1yjuA16 SER 17 HA 0.31 0.09 0.40 -0.75 4.49 4.54 1yjuA16 SER 17 HB2 0.11 0.11 -0.02 -0.04 3.95 4.10 1yjuA16 SER 17 HB3 0.09 0.03 0.06 -0.04 3.93 4.08 1yjuA16 CYS 18 H 0.10 0.40 -0.01 -0.55 8.50 8.45 1yjuA16 CYS 18 HA 0.20 0.11 0.39 -0.75 4.58 4.52 1yjuA16 CYS 18 HB2 0.04 -0.03 0.14 -0.04 2.97 3.08 1yjuA16 CYS 18 HB3 -0.01 0.04 -0.00 -0.04 2.97 2.96 1yjuA16 VAL 19 H 0.05 0.21 -0.29 -0.55 8.24 7.66 1yjuA16 VAL 19 HA -0.06 0.02 0.36 -0.75 4.13 3.70 1yjuA16 VAL 19 HB 0.03 0.01 0.20 -0.04 2.12 2.32 1yjuA16 VAL 19 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1yjuA16 VAL 19 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1yjuA16 HIS 20 H 0.24 0.65 0.12 -0.55 8.41 8.88 1yjuA16 HIS 20 HA -0.02 -0.01 0.29 -0.75 4.63 4.14 1yjuA16 HIS 20 HB2 -0.00 -0.00 0.10 -0.04 3.26 3.32 1yjuA16 HIS 20 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 1yjuA16 HIS 20 HD2 0.01 0.14 0.21 -0.04 6.97 7.29 1yjuA16 HIS 20 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1yjuA16 LYS 21 H -0.04 0.52 -0.28 -0.55 8.42 8.06 1yjuA16 LYS 21 HA -0.24 0.01 0.48 -0.75 4.32 3.81 1yjuA16 LYS 21 HB2 -0.10 -0.00 0.09 -0.04 1.87 1.82 1yjuA16 LYS 21 HB3 0.05 0.03 0.16 -0.04 1.79 2.00 1yjuA16 LYS 21 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.38 1yjuA16 LYS 21 HG3 0.06 0.02 -0.22 -0.04 1.46 1.28 1yjuA16 LYS 21 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.59 1yjuA16 LYS 21 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.52 1yjuA16 LYS 21 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1yjuA16 LYS 21 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1yjuA16 ILE 22 H -0.01 0.68 -0.05 -0.55 8.25 8.33 1yjuA16 ILE 22 HA 0.03 0.03 0.39 -0.75 4.18 3.87 1yjuA16 ILE 22 HB -0.10 0.12 0.20 -0.04 1.89 2.07 1yjuA16 ILE 22 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 1yjuA16 ILE 22 HG13 -0.06 0.13 0.08 -0.04 1.21 1.31 1yjuA16 ILE 22 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.62 1yjuA16 ILE 22 HD13 -0.75 -0.04 -0.11 -0.04 0.88 -0.06 1yjuA16 GLU 23 H -0.03 0.50 -0.03 -0.55 8.60 8.49 1yjuA16 GLU 23 HA -0.04 -0.00 0.34 -0.75 4.29 3.83 1yjuA16 GLU 23 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 1yjuA16 GLU 23 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.94 1yjuA16 GLU 23 HG2 -0.08 0.09 0.15 -0.04 2.34 2.46 1yjuA16 GLU 23 HG3 -0.03 0.18 0.07 -0.04 2.34 2.52 1yjuA16 SER 24 H -0.03 0.65 -0.09 -0.55 8.46 8.43 1yjuA16 SER 24 HA -0.02 -0.00 0.38 -0.75 4.49 4.10 1yjuA16 SER 24 HB2 -0.05 -0.06 0.13 -0.04 3.95 3.92 1yjuA16 SER 24 HB3 -0.10 0.11 0.15 -0.04 3.93 4.05 1yjuA16 SER 25 H -0.03 0.59 -0.22 -0.55 8.46 8.24 1yjuA16 SER 25 HA -0.06 -0.00 0.34 -0.75 4.49 4.02 1yjuA16 SER 25 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1yjuA16 SER 25 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 1yjuA16 LEU 26 H 0.01 0.66 -0.10 -0.55 8.37 8.39 1yjuA16 LEU 26 HA 0.11 0.04 0.74 -0.75 4.35 4.49 1yjuA16 LEU 26 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1yjuA16 LEU 26 HB3 0.18 -0.14 0.01 -0.04 1.64 1.65 1yjuA16 LEU 26 HG 0.06 0.14 -0.02 -0.04 1.64 1.78 1yjuA16 LEU 26 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.71 1yjuA16 LEU 26 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.93 1yjuA16 THR 27 H 0.00 0.68 -0.08 -0.55 8.28 8.34 1yjuA16 THR 27 HA 0.05 -0.08 0.29 -0.75 4.39 3.90 1yjuA16 THR 27 HB 0.01 0.05 0.17 -0.04 4.32 4.50 1yjuA16 THR 27 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.15 1yjuA16 LYS 28 H 0.02 0.29 0.49 -0.55 8.42 8.67 1yjuA16 LYS 28 HA -0.01 0.02 0.48 -0.75 4.32 4.05 1yjuA16 LYS 28 HB2 -0.07 -0.08 0.01 -0.04 1.87 1.69 1yjuA16 LYS 28 HB3 -0.06 0.23 -0.29 -0.04 1.79 1.62 1yjuA16 LYS 28 HG2 -0.16 0.07 -0.16 -0.04 1.46 1.17 1yjuA16 LYS 28 HG3 -0.30 -0.00 -0.30 -0.04 1.46 0.82 1yjuA16 LYS 28 HD2 -0.26 -0.04 -0.35 -0.04 1.69 0.99 1yjuA16 LYS 28 HD3 -0.14 -0.07 -0.09 -0.04 1.68 1.33 1yjuA16 LYS 28 HE2 -0.24 0.05 0.03 -0.04 2.99 2.79 1yjuA16 LYS 28 HE3 -0.92 -0.02 0.05 -0.04 2.99 2.06 1yjuA16 HIS 29 H -0.04 0.52 0.26 -0.55 8.41 8.61 1yjuA16 HIS 29 HA 0.02 0.09 0.44 -0.75 4.63 4.43 1yjuA16 HIS 29 HB2 0.03 -0.20 0.24 -0.04 3.26 3.29 1yjuA16 HIS 29 HB3 0.03 0.00 0.07 -0.04 3.20 3.26 1yjuA16 HIS 29 HD2 0.02 0.01 0.19 -0.04 6.97 7.15 1yjuA16 HIS 29 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1yjuA16 ARG 30 H 0.16 -0.01 0.08 -0.55 8.46 8.13 1yjuA16 ARG 30 HA 0.06 0.05 0.18 -0.75 4.34 3.88 1yjuA16 ARG 30 HB2 0.06 0.14 0.38 -0.04 1.90 2.44 1yjuA16 ARG 30 HB3 0.04 -0.05 0.17 -0.04 1.80 1.92 1yjuA16 ARG 30 HG2 0.04 0.11 -0.24 -0.04 1.67 1.55 1yjuA16 ARG 30 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 1yjuA16 ARG 30 HD2 0.03 -0.03 0.06 -0.04 3.22 3.23 1yjuA16 ARG 30 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 1yjuA16 GLY 31 H 0.08 0.07 0.02 -0.55 8.43 8.06 1yjuA16 GLY 31 HA2 0.03 0.24 0.71 -0.51 4.01 4.48 1yjuA16 GLY 31 HA3 0.03 0.07 0.12 -0.51 4.01 3.71 1yjuA16 ILE 32 H 0.08 0.13 -0.31 -0.55 8.25 7.60 1yjuA16 ILE 32 HA 0.10 0.10 0.81 -0.75 4.18 4.45 1yjuA16 ILE 32 HB 0.09 0.03 -0.13 -0.04 1.89 1.84 1yjuA16 ILE 32 HG12 0.08 0.06 -0.30 -0.04 1.49 1.29 1yjuA16 ILE 32 HG13 0.12 0.04 -0.38 -0.04 1.21 0.96 1yjuA16 ILE 32 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 1yjuA16 ILE 32 HD13 0.12 -0.03 0.05 -0.04 0.88 0.98 1yjuA16 LEU 33 H 0.11 0.67 0.26 -0.55 8.37 8.86 1yjuA16 LEU 33 HA 0.09 0.14 0.72 -0.75 4.35 4.53 1yjuA16 LEU 33 HB2 0.11 0.05 0.13 -0.04 1.64 1.89 1yjuA16 LEU 33 HB3 0.07 -0.05 0.04 -0.04 1.64 1.67 1yjuA16 LEU 33 HG 0.05 0.03 -0.16 -0.04 1.64 1.52 1yjuA16 LEU 33 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1yjuA16 LEU 33 HD23 0.03 0.01 -0.21 -0.04 0.89 0.69 1yjuA16 TYR 34 H 0.16 0.31 0.17 -0.55 8.29 8.38 1yjuA16 TYR 34 HA 0.04 0.16 0.42 -0.75 4.56 4.43 1yjuA16 TYR 34 HB2 0.03 0.14 -0.22 -0.04 3.06 2.96 1yjuA16 TYR 34 HB3 0.05 -0.06 0.01 -0.04 2.98 2.95 1yjuA16 TYR 34 HD2 -0.01 0.09 0.06 -0.04 7.15 7.25 1yjuA16 TYR 34 HE2 -0.03 0.02 0.01 -0.04 6.85 6.80 1yjuA16 CYS 35 H -0.90 0.19 0.01 -0.55 8.50 7.25 1yjuA16 CYS 35 HA -0.10 0.13 0.65 -0.75 4.58 4.51 1yjuA16 CYS 35 HB2 -0.07 0.02 -0.02 -0.04 2.97 2.86 1yjuA16 CYS 35 HB3 -0.04 0.03 -0.40 -0.04 2.97 2.52 1yjuA16 SER 36 H -0.21 0.61 0.15 -0.55 8.46 8.47 1yjuA16 SER 36 HA -0.25 0.06 0.35 -0.75 4.49 3.90 1yjuA16 SER 36 HB2 -0.17 0.01 0.12 -0.04 3.95 3.86 1yjuA16 SER 36 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.07 1yjuA16 VAL 37 H -0.09 0.24 0.24 -0.55 8.24 8.08 1yjuA16 VAL 37 HA -0.06 0.27 0.95 -0.75 4.13 4.54 1yjuA16 VAL 37 HB -0.09 0.09 -0.01 -0.04 2.12 2.07 1yjuA16 VAL 37 HG13 -0.07 -0.00 0.13 -0.04 0.97 0.98 1yjuA16 VAL 37 HG23 -0.13 0.00 -0.25 -0.04 0.95 0.53 1yjuA16 ALA 38 H -0.02 0.76 0.24 -0.55 8.40 8.83 1yjuA16 ALA 38 HA -0.02 0.09 0.58 -0.75 4.34 4.24 1yjuA16 ALA 38 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1yjuA16 LEU 39 H -0.03 0.38 0.16 -0.55 8.37 8.33 1yjuA16 LEU 39 HA -0.04 0.06 0.37 -0.75 4.35 3.98 1yjuA16 LEU 39 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 1yjuA16 LEU 39 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 1yjuA16 LEU 39 HG -0.02 0.16 0.01 -0.04 1.64 1.76 1yjuA16 LEU 39 HD13 -0.00 -0.01 -0.39 -0.04 0.93 0.48 1yjuA16 LEU 39 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 1yjuA16 ALA 40 H -0.01 0.04 -0.38 -0.55 8.40 7.50 1yjuA16 ALA 40 HA -0.01 0.09 0.29 -0.75 4.34 3.97 1yjuA16 ALA 40 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1yjuA16 THR 41 H -0.01 0.35 -0.35 -0.55 8.28 7.72 1yjuA16 THR 41 HA -0.01 0.18 0.72 -0.75 4.39 4.54 1yjuA16 THR 41 HB 0.00 -0.00 -0.05 -0.04 4.32 4.23 1yjuA16 THR 41 HG23 0.00 -0.04 -0.00 -0.04 1.22 1.14 1yjuA16 ASN 42 H -0.02 0.41 -0.35 -0.55 8.53 8.02 1yjuA16 ASN 42 HA -0.05 -0.10 0.21 -0.75 4.76 4.06 1yjuA16 ASN 42 HB2 -0.02 0.04 -0.05 -0.04 2.88 2.81 1yjuA16 ASN 42 HB3 -0.03 0.18 0.19 -0.04 2.79 3.09 1yjuA16 ASN 42 HD21 -0.02 0.49 0.21 -0.04 7.03 7.67 1yjuA16 ASN 42 HD22 -0.02 0.39 0.14 -0.04 7.74 8.21 1yjuA16 LYS 43 H -0.04 0.32 -0.30 -0.55 8.42 7.85 1yjuA16 LYS 43 HA -0.05 0.09 1.13 -0.75 4.32 4.74 1yjuA16 LYS 43 HB2 -0.02 0.10 -0.09 -0.04 1.87 1.82 1yjuA16 LYS 43 HB3 -0.01 -0.07 -0.12 -0.04 1.79 1.54 1yjuA16 LYS 43 HG2 -0.04 0.09 -0.32 -0.04 1.46 1.15 1yjuA16 LYS 43 HG3 -0.02 0.13 -0.24 -0.04 1.46 1.29 1yjuA16 LYS 43 HD2 0.02 -0.13 -0.25 -0.04 1.69 1.29 1yjuA16 LYS 43 HD3 0.04 -0.05 -0.35 -0.04 1.68 1.28 1yjuA16 LYS 43 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 1yjuA16 LYS 43 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.89 1yjuA16 ALA 44 H -0.06 0.81 0.29 -0.55 8.40 8.89 1yjuA16 ALA 44 HA -0.05 0.10 0.65 -0.75 4.34 4.28 1yjuA16 ALA 44 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.27 1yjuA16 HIS 45 H 0.06 0.79 0.11 -0.55 8.41 8.82 1yjuA16 HIS 45 HA -0.02 0.06 0.67 -0.75 4.63 4.59 1yjuA16 HIS 45 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1yjuA16 HIS 45 HB3 -0.00 -0.04 0.25 -0.04 3.20 3.37 1yjuA16 HIS 45 HD2 0.07 -0.05 -0.58 -0.04 6.97 6.37 1yjuA16 HIS 45 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 1yjuA16 ILE 46 H -0.08 0.73 -0.13 -0.55 8.25 8.21 1yjuA16 ILE 46 HA 0.05 0.19 0.90 -0.75 4.18 4.57 1yjuA16 ILE 46 HB -0.09 0.08 0.15 -0.04 1.89 1.99 1yjuA16 ILE 46 HG12 -0.04 -0.04 -0.25 -0.04 1.49 1.12 1yjuA16 ILE 46 HG13 -0.06 -0.01 -0.39 -0.04 1.21 0.72 1yjuA16 ILE 46 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1yjuA16 ILE 46 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 1yjuA16 LYS 47 H 0.17 0.57 0.05 -0.55 8.42 8.67 1yjuA16 LYS 47 HA 0.19 0.32 0.69 -0.75 4.32 4.77 1yjuA16 LYS 47 HB2 0.24 -0.10 0.23 -0.04 1.87 2.20 1yjuA16 LYS 47 HB3 0.15 0.03 0.18 -0.04 1.79 2.11 1yjuA16 LYS 47 HG2 0.36 -0.07 -0.12 -0.04 1.46 1.60 1yjuA16 LYS 47 HG3 0.23 -0.02 -0.02 -0.04 1.46 1.61 1yjuA16 LYS 47 HD2 0.12 -0.03 0.03 -0.04 1.69 1.76 1yjuA16 LYS 47 HD3 0.17 0.28 0.07 -0.04 1.68 2.16 1yjuA16 LYS 47 HE2 0.31 -0.04 -0.06 -0.04 2.99 3.17 1yjuA16 LYS 47 HE3 0.12 -0.03 -0.03 -0.04 2.99 3.01 1yjuA16 TYR 48 H 0.38 0.37 -0.19 -0.55 8.29 8.30 1yjuA16 TYR 48 HA 0.01 0.11 0.86 -0.75 4.56 4.79 1yjuA16 TYR 48 HB2 -0.03 0.10 0.01 -0.04 3.06 3.10 1yjuA16 TYR 48 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.87 1yjuA16 TYR 48 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.95 1yjuA16 TYR 48 HE2 -0.03 -0.07 -0.04 -0.04 6.85 6.67 1yjuA16 ASP 49 H -0.04 0.69 0.21 -0.55 8.40 8.71 1yjuA16 ASP 49 HA -0.30 0.21 0.84 -0.75 4.63 4.63 1yjuA16 ASP 49 HB2 -0.06 0.01 -0.09 -0.04 2.71 2.53 1yjuA16 ASP 49 HB3 -0.06 -0.03 0.14 -0.04 2.70 2.71 1yjuA16 PRO 50 HA -0.28 0.24 0.30 -0.51 4.44 4.19 1yjuA16 PRO 50 HB2 -0.11 0.03 0.01 -0.04 2.28 2.17 1yjuA16 PRO 50 HB3 -0.19 -0.04 0.12 -0.04 2.02 1.88 1yjuA16 PRO 50 HG2 -0.19 0.11 0.09 -0.04 2.03 1.99 1yjuA16 PRO 50 HG3 -0.26 0.00 0.09 -0.04 2.03 1.82 1yjuA16 PRO 50 HD2 -0.36 0.35 0.19 -0.04 3.68 3.82 1yjuA16 PRO 50 HD3 -1.23 0.04 0.04 -0.04 3.65 2.46 1yjuA16 GLU 51 H -0.13 0.21 -0.26 -0.55 8.60 7.87 1yjuA16 GLU 51 HA -0.04 0.02 0.33 -0.75 4.29 3.85 1yjuA16 GLU 51 HB2 -0.04 0.04 -0.08 -0.04 2.09 1.96 1yjuA16 GLU 51 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.97 1yjuA16 GLU 51 HG2 -0.08 0.09 0.01 -0.04 2.34 2.32 1yjuA16 GLU 51 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.27 1yjuA16 ILE 52 H -0.06 0.45 -0.31 -0.55 8.25 7.78 1yjuA16 ILE 52 HA -0.01 0.14 0.74 -0.75 4.18 4.30 1yjuA16 ILE 52 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 1yjuA16 ILE 52 HG12 -0.04 -0.04 0.04 -0.04 1.49 1.40 1yjuA16 ILE 52 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 1yjuA16 ILE 52 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1yjuA16 ILE 52 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1yjuA16 ILE 53 H -0.02 0.39 -0.06 -0.55 8.25 8.01 1yjuA16 ILE 53 HA 0.00 0.05 0.42 -0.75 4.18 3.90 1yjuA16 ILE 53 HB 0.00 0.03 -0.13 -0.04 1.89 1.76 1yjuA16 ILE 53 HG12 -0.09 0.06 -0.04 -0.04 1.49 1.38 1yjuA16 ILE 53 HG13 -0.08 0.05 0.12 -0.04 1.21 1.26 1yjuA16 ILE 53 HG23 0.11 0.01 -0.15 -0.04 0.93 0.86 1yjuA16 ILE 53 HD13 -0.34 -0.04 -0.05 -0.04 0.88 0.41 1yjuA16 GLY 54 H 0.00 0.08 0.12 -0.55 8.43 8.09 1yjuA16 GLY 54 HA2 0.08 0.26 0.64 -0.51 4.01 4.48 1yjuA16 GLY 54 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1yjuA16 PRO 55 HA -0.24 0.11 0.49 -0.51 4.44 4.29 1yjuA16 PRO 55 HB2 -0.16 0.06 0.04 -0.04 2.28 2.18 1yjuA16 PRO 55 HB3 -0.26 0.07 0.14 -0.04 2.02 1.93 1yjuA16 PRO 55 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.08 1yjuA16 PRO 55 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 1yjuA16 PRO 55 HD2 0.04 0.09 0.28 -0.04 3.68 4.04 1yjuA16 PRO 55 HD3 0.20 0.25 0.26 -0.04 3.65 4.31 1yjuA16 ARG 56 H -0.09 0.18 -0.12 -0.55 8.46 7.88 1yjuA16 ARG 56 HA -0.32 0.08 0.34 -0.75 4.34 3.69 1yjuA16 ARG 56 HB2 -0.24 0.07 0.02 -0.04 1.90 1.71 1yjuA16 ARG 56 HB3 -0.10 0.04 0.10 -0.04 1.80 1.79 1yjuA16 ARG 56 HG2 -0.02 0.08 0.03 -0.04 1.67 1.72 1yjuA16 ARG 56 HG3 -0.06 -0.23 -0.01 -0.04 1.67 1.33 1yjuA16 ARG 56 HD2 -0.01 0.04 -0.30 -0.04 3.22 2.90 1yjuA16 ARG 56 HD3 0.10 0.05 -0.05 -0.04 3.22 3.28 1yjuA16 ASP 57 H -0.12 0.13 -0.42 -0.55 8.40 7.44 1yjuA16 ASP 57 HA 0.01 0.08 0.35 -0.75 4.63 4.32 1yjuA16 ASP 57 HB2 -0.14 0.11 0.11 -0.04 2.71 2.75 1yjuA16 ASP 57 HB3 -0.12 0.06 0.01 -0.04 2.70 2.61 1yjuA16 ILE 58 H -0.16 0.32 -0.15 -0.55 8.25 7.71 1yjuA16 ILE 58 HA -0.10 0.04 0.35 -0.75 4.18 3.72 1yjuA16 ILE 58 HB -0.17 0.12 0.15 -0.04 1.89 1.94 1yjuA16 ILE 58 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.30 1yjuA16 ILE 58 HG13 -0.23 -0.04 -0.01 -0.04 1.21 0.89 1yjuA16 ILE 58 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.65 1yjuA16 ILE 58 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.70 1yjuA16 ILE 59 H -0.17 0.66 -0.12 -0.55 8.25 8.07 1yjuA16 ILE 59 HA -0.05 -0.02 0.41 -0.75 4.18 3.77 1yjuA16 ILE 59 HB -0.22 0.03 0.08 -0.04 1.89 1.74 1yjuA16 ILE 59 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.33 1yjuA16 ILE 59 HG13 -0.06 0.02 0.00 -0.04 1.21 1.13 1yjuA16 ILE 59 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 1yjuA16 ILE 59 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.55 1yjuA16 HIS 60 H -0.26 0.66 -0.17 -0.55 8.41 8.09 1yjuA16 HIS 60 HA 0.02 -0.05 0.35 -0.75 4.63 4.19 1yjuA16 HIS 60 HB2 0.02 0.14 0.17 -0.04 3.26 3.55 1yjuA16 HIS 60 HB3 0.02 -0.04 0.03 -0.04 3.20 3.17 1yjuA16 HIS 60 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 1yjuA16 HIS 60 HE1 0.00 -0.06 -0.08 -0.04 7.75 7.57 1yjuA16 THR 61 H 0.11 0.57 -0.09 -0.55 8.28 8.32 1yjuA16 THR 61 HA 0.13 0.01 0.35 -0.75 4.39 4.12 1yjuA16 THR 61 HB 0.15 0.04 0.08 -0.04 4.32 4.55 1yjuA16 THR 61 HG23 0.14 -0.01 -0.16 -0.04 1.22 1.16 1yjuA16 ILE 62 H 0.08 0.62 -0.16 -0.55 8.25 8.24 1yjuA16 ILE 62 HA 0.20 -0.04 0.28 -0.75 4.18 3.87 1yjuA16 ILE 62 HB 0.05 0.10 0.11 -0.04 1.89 2.12 1yjuA16 ILE 62 HG12 0.03 0.16 -0.01 -0.04 1.49 1.63 1yjuA16 ILE 62 HG13 -0.01 -0.07 -0.11 -0.04 1.21 0.98 1yjuA16 ILE 62 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.75 1yjuA16 ILE 62 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1yjuA16 GLU 63 H 0.09 0.67 -0.03 -0.55 8.60 8.79 1yjuA16 GLU 63 HA 0.08 0.11 0.36 -0.75 4.29 4.09 1yjuA16 GLU 63 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 1yjuA16 GLU 63 HB3 0.06 -0.12 0.02 -0.04 1.99 1.91 1yjuA16 GLU 63 HG2 0.09 -0.09 -0.04 -0.04 2.34 2.25 1yjuA16 GLU 63 HG3 0.11 0.16 -0.00 -0.04 2.34 2.57 1yjuA16 SER 64 H 0.07 0.58 -0.10 -0.55 8.46 8.46 1yjuA16 SER 64 HA -0.01 -0.04 0.18 -0.75 4.49 3.87 1yjuA16 SER 64 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 1yjuA16 SER 64 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 1yjuA16 LEU 65 H 0.04 0.42 -0.41 -0.55 8.37 7.87 1yjuA16 LEU 65 HA -0.06 0.03 0.75 -0.75 4.35 4.31 1yjuA16 LEU 65 HB2 0.11 0.09 0.21 -0.04 1.64 2.01 1yjuA16 LEU 65 HB3 -0.01 -0.11 0.03 -0.04 1.64 1.50 1yjuA16 LEU 65 HG 0.06 0.13 0.02 -0.04 1.64 1.82 1yjuA16 LEU 65 HD13 0.20 -0.03 -0.10 -0.04 0.93 0.95 1yjuA16 LEU 65 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1yjuA16 GLY 66 H -0.80 0.09 0.12 -0.55 8.43 7.30 1yjuA16 GLY 66 HA2 -0.30 0.15 0.32 -0.51 4.01 3.68 1yjuA16 GLY 66 HA3 -0.57 -0.09 0.45 -0.51 4.01 3.29 1yjuA16 PHE 67 H -0.26 0.32 0.25 -0.55 8.34 8.10 1yjuA16 PHE 67 HA 0.00 0.24 0.90 -0.75 4.62 5.01 1yjuA16 PHE 67 HB2 0.00 0.05 -0.15 -0.04 3.15 3.01 1yjuA16 PHE 67 HB3 -0.00 -0.04 0.13 -0.04 3.06 3.11 1yjuA16 PHE 67 HD2 0.00 0.16 -0.07 -0.04 7.28 7.34 1yjuA16 PHE 67 HE2 -0.00 0.06 -0.12 -0.04 7.38 7.28 1yjuA16 PHE 67 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.18 1yjuA16 GLU 68 H 0.18 0.45 0.39 -0.55 8.60 9.07 1yjuA16 GLU 68 HA 0.06 0.18 0.72 -0.75 4.29 4.50 1yjuA16 GLU 68 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 1yjuA16 GLU 68 HB3 0.05 -0.03 -0.00 -0.04 1.99 1.96 1yjuA16 GLU 68 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 1yjuA16 GLU 68 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 1yjuA16 ALA 69 H 0.03 0.17 -0.01 -0.55 8.40 8.04 1yjuA16 ALA 69 HA 0.01 0.23 0.59 -0.75 4.34 4.42 1yjuA16 ALA 69 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 1yjuA16 SER 70 H -0.01 0.74 0.15 -0.55 8.46 8.80 1yjuA16 SER 70 HA -0.02 0.05 0.71 -0.75 4.49 4.49 1yjuA16 SER 70 HB2 -0.01 0.04 0.19 -0.04 3.95 4.12 1yjuA16 SER 70 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 1yjuA16 LEU 71 H -0.04 0.13 0.20 -0.55 8.37 8.11 1yjuA16 LEU 71 HA -0.07 0.03 0.61 -0.75 4.35 4.17 1yjuA16 LEU 71 HB2 -0.05 -0.04 0.14 -0.04 1.64 1.66 1yjuA16 LEU 71 HB3 -0.07 0.13 0.09 -0.04 1.64 1.75 1yjuA16 LEU 71 HG -0.10 0.00 0.01 -0.04 1.64 1.51 1yjuA16 LEU 71 HD13 -0.06 0.01 0.06 -0.04 0.93 0.91 1yjuA16 LEU 71 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.77 1yjuA16 VAL 72 H -0.07 0.69 0.42 -0.55 8.24 8.73 1yjuA16 VAL 72 HA -0.03 0.15 0.60 -0.75 4.13 4.10 1yjuA16 VAL 72 HB -0.03 -0.08 0.09 -0.04 2.12 2.07 1yjuA16 VAL 72 HG13 -0.03 0.05 -0.22 -0.04 0.97 0.73 1yjuA16 VAL 72 HG23 -0.05 -0.04 -0.27 -0.04 0.95 0.55 1yjuA16 LYS 73 H -0.03 0.14 -0.03 -0.55 8.42 7.94 1yjuA16 LYS 73 HA -0.04 0.16 0.76 -0.75 4.32 4.44 1yjuA16 LYS 73 HB2 -0.02 0.05 -0.34 -0.04 1.87 1.52 1yjuA16 LYS 73 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 1yjuA16 LYS 73 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1yjuA16 LYS 73 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 1yjuA16 LYS 73 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1yjuA16 LYS 73 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1yjuA16 LYS 73 HE2 0.01 -0.08 0.12 -0.04 2.99 3.00 1yjuA16 LYS 73 HE3 -0.02 -0.07 0.13 -0.04 2.99 2.99 1yjuA16 ILE 74 H -0.06 0.11 0.03 -0.55 8.25 7.78 1yjuA16 ILE 74 HA -0.02 -0.01 0.29 -0.75 4.18 3.69 1yjuA16 ILE 74 HB 0.00 0.20 0.33 -0.04 1.89 2.39 1yjuA16 ILE 74 HG12 0.03 0.03 -0.01 -0.04 1.49 1.49 1yjuA16 ILE 74 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.13 1yjuA16 ILE 74 HG23 0.04 -0.01 0.05 -0.04 0.93 0.97 1yjuA16 ILE 74 HD13 -0.02 0.03 -0.19 -0.04 0.88 0.66 1yjuA16 GLU 75 H -0.02 0.17 -0.08 -0.55 8.60 8.11 1yjuA16 GLU 75 HA 0.00 0.24 0.25 -0.75 4.29 4.03 1yjuA16 GLU 75 HB2 -0.02 -0.07 0.00 -0.04 2.09 1.97 1yjuA16 GLU 75 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1yjuA16 GLU 75 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.29 1yjuA16 GLU 75 HG3 -0.00 0.13 -0.00 -0.04 2.34 2.42