============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 4.953 1.200 -10.430 -99.200 -91.000 TYR 12 0.840 4.943 -10.413 -1.337 -99.200 -91.000 TYR 17 0.840 0.703 2.907 -8.780 -99.200 -91.000 HIS 29 0.900 -16.950 4.567 2.427 -99.200 -91.000 TYR 47 0.840 3.993 1.500 1.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqcA11 MET 1 HA 0.03 -0.15 0.16 -0.75 4.52 3.80 1lqcA11 MET 1 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.09 1lqcA11 MET 1 HB3 0.02 -0.03 0.04 -0.04 2.03 2.03 1lqcA11 MET 1 HG2 0.02 -0.00 0.02 -0.04 2.63 2.63 1lqcA11 MET 1 HG3 0.02 0.03 0.04 -0.04 2.56 2.61 1lqcA11 MET 1 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 1lqcA11 LYS 2 H 0.04 0.23 0.03 -0.55 8.42 8.17 1lqcA11 LYS 2 HA 0.06 0.12 0.46 -0.75 4.32 4.21 1lqcA11 LYS 2 HB2 0.38 0.01 0.17 -0.04 1.87 2.40 1lqcA11 LYS 2 HB3 0.16 0.32 -0.07 -0.04 1.79 2.15 1lqcA11 LYS 2 HG2 0.08 0.17 -0.10 -0.04 1.46 1.57 1lqcA11 LYS 2 HG3 0.08 -0.05 0.06 -0.04 1.46 1.51 1lqcA11 LYS 2 HD2 0.05 0.07 -0.23 -0.04 1.69 1.54 1lqcA11 LYS 2 HD3 0.04 -0.10 -0.25 -0.04 1.68 1.33 1lqcA11 LYS 2 HE2 -0.03 -0.10 0.08 -0.04 2.99 2.91 1lqcA11 LYS 2 HE3 -0.05 -0.08 0.08 -0.04 2.99 2.90 1lqcA11 PRO 3 HA 0.03 0.03 0.25 -0.51 4.44 4.24 1lqcA11 PRO 3 HB2 0.06 0.12 0.06 -0.04 2.28 2.47 1lqcA11 PRO 3 HB3 0.00 0.04 0.14 -0.04 2.02 2.17 1lqcA11 PRO 3 HG2 -0.12 0.07 0.14 -0.04 2.03 2.08 1lqcA11 PRO 3 HG3 -0.03 0.00 0.09 -0.04 2.03 2.05 1lqcA11 PRO 3 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1lqcA11 PRO 3 HD3 -0.01 0.11 0.27 -0.04 3.65 3.98 1lqcA11 VAL 4 H 0.16 0.21 -0.35 -0.55 8.24 7.71 1lqcA11 VAL 4 HA 0.04 0.01 0.51 -0.75 4.13 3.93 1lqcA11 VAL 4 HB 0.10 -0.03 -0.50 -0.04 2.12 1.64 1lqcA11 VAL 4 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.71 1lqcA11 VAL 4 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 1lqcA11 THR 5 H 0.03 0.18 0.05 -0.55 8.28 7.99 1lqcA11 THR 5 HA -0.02 0.06 0.49 -0.75 4.39 4.16 1lqcA11 THR 5 HB 0.14 -0.07 0.17 -0.04 4.32 4.52 1lqcA11 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1lqcA11 LEU 6 H -0.12 0.31 0.26 -0.55 8.37 8.27 1lqcA11 LEU 6 HA -0.22 0.03 0.30 -0.75 4.35 3.71 1lqcA11 LEU 6 HB2 -0.10 -0.01 0.10 -0.04 1.64 1.59 1lqcA11 LEU 6 HB3 -0.16 -0.04 0.02 -0.04 1.64 1.42 1lqcA11 LEU 6 HG -0.31 0.15 0.11 -0.04 1.64 1.54 1lqcA11 LEU 6 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 1lqcA11 LEU 6 HD23 -0.84 -0.02 0.01 -0.04 0.89 0.00 1lqcA11 TYR 7 H -0.49 0.09 -0.53 -0.55 8.29 6.81 1lqcA11 TYR 7 HA 0.10 -0.01 0.35 -0.75 4.56 4.25 1lqcA11 TYR 7 HB2 -0.03 0.08 0.03 -0.04 3.06 3.11 1lqcA11 TYR 7 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 1lqcA11 TYR 7 HD2 -0.11 0.00 0.02 -0.04 7.15 7.03 1lqcA11 TYR 7 HE2 -0.46 0.01 -0.00 -0.04 6.85 6.36 1lqcA11 ASP 8 H 0.06 0.65 -0.08 -0.55 8.40 8.48 1lqcA11 ASP 8 HA 0.07 0.02 0.29 -0.75 4.63 4.27 1lqcA11 ASP 8 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1lqcA11 ASP 8 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 1lqcA11 VAL 9 H -0.08 0.12 -0.22 -0.55 8.24 7.51 1lqcA11 VAL 9 HA -0.04 0.07 0.18 -0.75 4.13 3.58 1lqcA11 VAL 9 HB -0.20 0.05 0.14 -0.04 2.12 2.07 1lqcA11 VAL 9 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 1lqcA11 VAL 9 HG23 -0.25 0.01 -0.09 -0.04 0.95 0.58 1lqcA11 ALA 10 H 0.01 0.46 -0.23 -0.55 8.40 8.10 1lqcA11 ALA 10 HA 0.03 0.06 0.09 -0.75 4.34 3.77 1lqcA11 ALA 10 HB3 0.12 0.01 0.07 -0.04 1.41 1.56 1lqcA11 GLU 11 H 0.10 0.70 0.01 -0.55 8.60 8.87 1lqcA11 GLU 11 HA 0.07 -0.03 0.32 -0.75 4.29 3.89 1lqcA11 GLU 11 HB2 0.10 0.12 0.12 -0.04 2.09 2.39 1lqcA11 GLU 11 HB3 0.07 -0.00 -0.02 -0.04 1.99 2.01 1lqcA11 GLU 11 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.31 1lqcA11 GLU 11 HG3 0.06 -0.03 -0.00 -0.04 2.34 2.32 1lqcA11 TYR 12 H 0.18 0.66 0.00 -0.55 8.29 8.58 1lqcA11 TYR 12 HA 0.01 -0.01 0.34 -0.75 4.56 4.15 1lqcA11 TYR 12 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 1lqcA11 TYR 12 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 1lqcA11 TYR 12 HD2 0.01 -0.01 -0.12 -0.04 7.15 7.00 1lqcA11 TYR 12 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1lqcA11 ALA 13 H 0.15 0.54 -0.17 -0.55 8.40 8.38 1lqcA11 ALA 13 HA 0.08 0.08 0.56 -0.75 4.34 4.30 1lqcA11 ALA 13 HB3 0.07 -0.03 -0.08 -0.04 1.41 1.33 1lqcA11 GLY 14 H 0.06 0.21 -0.28 -0.55 8.43 7.87 1lqcA11 GLY 14 HA2 0.03 0.02 0.21 -0.51 4.01 3.75 1lqcA11 GLY 14 HA3 0.01 -0.01 0.13 -0.51 4.01 3.63 1lqcA11 VAL 15 H 0.04 0.58 -0.14 -0.55 8.24 8.16 1lqcA11 VAL 15 HA 0.02 -0.01 0.63 -0.75 4.13 4.01 1lqcA11 VAL 15 HB 0.02 0.18 -0.27 -0.04 2.12 2.01 1lqcA11 VAL 15 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1lqcA11 VAL 15 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1lqcA11 SER 16 H 0.03 0.18 0.12 -0.55 8.46 8.24 1lqcA11 SER 16 HA 0.07 0.10 0.39 -0.75 4.49 4.30 1lqcA11 SER 16 HB2 0.06 -0.01 0.05 -0.04 3.95 4.02 1lqcA11 SER 16 HB3 0.04 0.13 0.11 -0.04 3.93 4.16 1lqcA11 TYR 17 H 0.21 0.16 0.11 -0.55 8.29 8.23 1lqcA11 TYR 17 HA -0.02 0.09 0.38 -0.75 4.56 4.26 1lqcA11 TYR 17 HB2 0.15 0.04 0.10 -0.04 3.06 3.31 1lqcA11 TYR 17 HB3 0.10 -0.00 0.12 -0.04 2.98 3.16 1lqcA11 TYR 17 HD2 -0.10 0.01 -0.13 -0.04 7.15 6.88 1lqcA11 TYR 17 HE2 -0.21 -0.00 -0.08 -0.04 6.85 6.52 1lqcA11 GLN 18 H 0.10 0.09 -0.19 -0.55 8.47 7.92 1lqcA11 GLN 18 HA -0.16 0.06 0.24 -0.75 4.36 3.75 1lqcA11 GLN 18 HB2 0.05 0.02 0.06 -0.04 2.15 2.24 1lqcA11 GLN 18 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 1lqcA11 GLN 18 HG2 -0.03 0.00 -0.01 -0.04 2.40 2.32 1lqcA11 GLN 18 HG3 0.01 0.04 -0.01 -0.04 2.39 2.38 1lqcA11 GLN 18 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1lqcA11 GLN 18 HE22 0.01 0.01 -0.03 -0.04 7.69 7.65 1lqcA11 THR 19 H -0.03 0.11 -0.47 -0.55 8.28 7.34 1lqcA11 THR 19 HA -0.04 0.00 0.06 -0.75 4.39 3.65 1lqcA11 THR 19 HB -0.03 0.30 -0.02 -0.04 4.32 4.53 1lqcA11 THR 19 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 1lqcA11 VAL 20 H -0.12 0.40 -0.18 -0.55 8.24 7.79 1lqcA11 VAL 20 HA -0.09 0.00 0.13 -0.75 4.13 3.41 1lqcA11 VAL 20 HB -0.20 0.06 0.14 -0.04 2.12 2.08 1lqcA11 VAL 20 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.67 1lqcA11 VAL 20 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.81 1lqcA11 SER 21 H -0.44 0.58 -0.02 -0.55 8.46 8.04 1lqcA11 SER 21 HA -0.22 -0.02 0.19 -0.75 4.49 3.68 1lqcA11 SER 21 HB2 -0.34 0.05 0.03 -0.04 3.95 3.65 1lqcA11 SER 21 HB3 -0.23 -0.03 0.06 -0.04 3.93 3.69 1lqcA11 ARG 22 H -0.14 0.50 -0.28 -0.55 8.46 7.99 1lqcA11 ARG 22 HA -0.06 0.01 0.53 -0.75 4.34 4.07 1lqcA11 ARG 22 HB2 -0.06 0.28 0.13 -0.04 1.90 2.20 1lqcA11 ARG 22 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1lqcA11 ARG 22 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 1lqcA11 ARG 22 HG3 -0.06 0.01 -0.02 -0.04 1.67 1.56 1lqcA11 ARG 22 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.04 1lqcA11 ARG 22 HD3 -0.03 -0.02 -0.16 -0.04 3.22 2.97 1lqcA11 VAL 23 H -0.07 0.54 -0.01 -0.55 8.24 8.16 1lqcA11 VAL 23 HA -0.02 -0.01 -0.07 -0.75 4.13 3.28 1lqcA11 VAL 23 HB -0.04 0.14 0.15 -0.04 2.12 2.33 1lqcA11 VAL 23 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1lqcA11 VAL 23 HG23 -0.02 0.08 -0.10 -0.04 0.95 0.87 1lqcA11 VAL 24 H -0.05 0.60 -0.24 -0.55 8.24 7.99 1lqcA11 VAL 24 HA 0.04 -0.07 0.24 -0.75 4.13 3.59 1lqcA11 VAL 24 HB -0.04 0.27 0.10 -0.04 2.12 2.41 1lqcA11 VAL 24 HG13 0.07 -0.04 -0.11 -0.04 0.97 0.85 1lqcA11 VAL 24 HG23 -0.03 0.07 -0.07 -0.04 0.95 0.87 1lqcA11 ASN 25 H -0.03 0.40 -0.18 -0.55 8.53 8.18 1lqcA11 ASN 25 HA -0.01 0.11 0.49 -0.75 4.76 4.60 1lqcA11 ASN 25 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1lqcA11 ASN 25 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 1lqcA11 ASN 25 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.90 1lqcA11 ASN 25 HD22 -0.03 0.17 0.08 -0.04 7.74 7.91 1lqcA11 GLN 26 H -0.01 0.57 -0.73 -0.55 8.47 7.75 1lqcA11 GLN 26 HA -0.02 0.28 0.15 -0.75 4.36 4.02 1lqcA11 GLN 26 HB2 -0.03 0.01 -0.06 -0.04 2.15 2.03 1lqcA11 GLN 26 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1lqcA11 GLN 26 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 1lqcA11 GLN 26 HG3 -0.01 0.14 0.03 -0.04 2.39 2.51 1lqcA11 GLN 26 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 1lqcA11 GLN 26 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1lqcA11 ALA 27 H -0.03 0.31 -0.65 -0.55 8.40 7.48 1lqcA11 ALA 27 HA -0.05 0.09 0.20 -0.75 4.34 3.82 1lqcA11 ALA 27 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1lqcA11 SER 28 H -0.09 0.17 -0.38 -0.55 8.46 7.61 1lqcA11 SER 28 HA -0.19 0.02 0.29 -0.75 4.49 3.86 1lqcA11 SER 28 HB2 -0.23 -0.03 -0.06 -0.04 3.95 3.59 1lqcA11 SER 28 HB3 -0.42 0.06 0.09 -0.04 3.93 3.63 1lqcA11 HIS 29 H -0.07 0.60 0.16 -0.55 8.41 8.56 1lqcA11 HIS 29 HA -0.00 0.22 0.47 -0.75 4.63 4.56 1lqcA11 HIS 29 HB2 -0.00 0.02 0.10 -0.04 3.26 3.33 1lqcA11 HIS 29 HB3 -0.00 -0.06 0.14 -0.04 3.20 3.24 1lqcA11 HIS 29 HD2 -0.00 0.08 -0.15 -0.04 6.97 6.85 1lqcA11 HIS 29 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1lqcA11 VAL 30 H 0.02 0.38 -0.07 -0.55 8.24 8.02 1lqcA11 VAL 30 HA 0.04 -0.08 -0.37 -0.75 4.13 2.96 1lqcA11 VAL 30 HB 0.00 0.08 0.05 -0.04 2.12 2.21 1lqcA11 VAL 30 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1lqcA11 VAL 30 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1lqcA11 SER 31 H 0.03 0.09 0.10 -0.55 8.46 8.13 1lqcA11 SER 31 HA 0.02 0.08 0.43 -0.75 4.49 4.26 1lqcA11 SER 31 HB2 0.01 -0.10 -0.00 -0.04 3.95 3.82 1lqcA11 SER 31 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 1lqcA11 ALA 32 H 0.01 0.14 0.16 -0.55 8.40 8.16 1lqcA11 ALA 32 HA 0.01 0.14 0.13 -0.75 4.34 3.87 1lqcA11 ALA 32 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1lqcA11 LYS 33 H 0.01 0.07 -0.00 -0.55 8.42 7.94 1lqcA11 LYS 33 HA 0.01 0.05 0.38 -0.75 4.32 4.01 1lqcA11 LYS 33 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1lqcA11 LYS 33 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 1lqcA11 LYS 33 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1lqcA11 LYS 33 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1lqcA11 LYS 33 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1lqcA11 LYS 33 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 1lqcA11 LYS 33 HE2 0.01 -0.17 0.04 -0.04 2.99 2.82 1lqcA11 LYS 33 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 1lqcA11 THR 34 H 0.01 0.14 -0.21 -0.55 8.28 7.68 1lqcA11 THR 34 HA 0.01 0.02 0.17 -0.75 4.39 3.83 1lqcA11 THR 34 HB 0.01 0.22 0.03 -0.04 4.32 4.54 1lqcA11 THR 34 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 1lqcA11 ARG 35 H 0.01 0.51 -0.23 -0.55 8.46 8.21 1lqcA11 ARG 35 HA 0.01 -0.07 0.06 -0.75 4.34 3.59 1lqcA11 ARG 35 HB2 0.01 0.12 0.07 -0.04 1.90 2.06 1lqcA11 ARG 35 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 1lqcA11 ARG 35 HG2 0.01 -0.13 -0.00 -0.04 1.67 1.50 1lqcA11 ARG 35 HG3 0.01 0.24 0.03 -0.04 1.67 1.91 1lqcA11 ARG 35 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1lqcA11 ARG 35 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1lqcA11 GLU 36 H 0.01 0.67 -0.02 -0.55 8.60 8.72 1lqcA11 GLU 36 HA 0.02 -0.04 0.02 -0.75 4.29 3.52 1lqcA11 GLU 36 HB2 0.01 0.14 0.22 -0.04 2.09 2.42 1lqcA11 GLU 36 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 1lqcA11 GLU 36 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1lqcA11 GLU 36 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1lqcA11 LYS 37 H 0.02 0.57 -0.07 -0.55 8.42 8.38 1lqcA11 LYS 37 HA 0.03 -0.02 0.21 -0.75 4.32 3.78 1lqcA11 LYS 37 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1lqcA11 LYS 37 HB3 0.02 0.10 0.19 -0.04 1.79 2.06 1lqcA11 LYS 37 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 1lqcA11 LYS 37 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1lqcA11 LYS 37 HD2 0.01 0.20 0.05 -0.04 1.69 1.92 1lqcA11 LYS 37 HD3 0.01 -0.09 -0.00 -0.04 1.68 1.56 1lqcA11 LYS 37 HE2 0.01 -0.06 -0.11 -0.04 2.99 2.78 1lqcA11 LYS 37 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1lqcA11 VAL 38 H 0.02 0.68 0.11 -0.55 8.24 8.49 1lqcA11 VAL 38 HA 0.03 -0.03 0.21 -0.75 4.13 3.58 1lqcA11 VAL 38 HB 0.02 0.18 0.17 -0.04 2.12 2.45 1lqcA11 VAL 38 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 1lqcA11 VAL 38 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.85 1lqcA11 GLU 39 H 0.03 0.80 -0.07 -0.55 8.60 8.81 1lqcA11 GLU 39 HA 0.04 -0.07 0.10 -0.75 4.29 3.61 1lqcA11 GLU 39 HB2 0.02 0.15 -0.00 -0.04 2.09 2.22 1lqcA11 GLU 39 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1lqcA11 GLU 39 HG2 0.02 0.18 -0.00 -0.04 2.34 2.49 1lqcA11 GLU 39 HG3 0.02 -0.06 -0.09 -0.04 2.34 2.17 1lqcA11 ALA 40 H 0.04 0.50 -0.15 -0.55 8.40 8.25 1lqcA11 ALA 40 HA 0.04 -0.04 0.16 -0.75 4.34 3.75 1lqcA11 ALA 40 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1lqcA11 ALA 41 H 0.08 0.64 0.01 -0.55 8.40 8.58 1lqcA11 ALA 41 HA 0.14 -0.05 0.15 -0.75 4.34 3.83 1lqcA11 ALA 41 HB3 0.12 0.02 0.11 -0.04 1.41 1.63 1lqcA11 MET 42 H 0.05 0.63 -0.23 -0.55 8.47 8.37 1lqcA11 MET 42 HA 0.08 -0.12 -0.12 -0.75 4.52 3.60 1lqcA11 MET 42 HB2 0.07 0.20 0.07 -0.04 2.15 2.45 1lqcA11 MET 42 HB3 0.15 0.01 -0.11 -0.04 2.03 2.04 1lqcA11 MET 42 HG2 0.09 -0.11 -0.13 -0.04 2.63 2.43 1lqcA11 MET 42 HG3 0.07 -0.01 -0.48 -0.04 2.56 2.10 1lqcA11 MET 42 HE3 0.09 -0.03 -0.12 -0.04 2.10 2.00 1lqcA11 ALA 43 H 0.03 0.51 0.02 -0.55 8.40 8.42 1lqcA11 ALA 43 HA 0.01 0.08 0.10 -0.75 4.34 3.78 1lqcA11 ALA 43 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1lqcA11 GLU 44 H 0.00 0.42 -0.11 -0.55 8.60 8.37 1lqcA11 GLU 44 HA -0.01 -0.04 0.13 -0.75 4.29 3.62 1lqcA11 GLU 44 HB2 -0.06 0.20 0.15 -0.04 2.09 2.34 1lqcA11 GLU 44 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.90 1lqcA11 GLU 44 HG2 0.05 -0.09 0.03 -0.04 2.34 2.29 1lqcA11 GLU 44 HG3 0.04 0.11 0.09 -0.04 2.34 2.54 1lqcA11 LEU 45 H -0.09 0.52 -0.17 -0.55 8.37 8.09 1lqcA11 LEU 45 HA -0.13 0.04 0.42 -0.75 4.35 3.93 1lqcA11 LEU 45 HB2 -0.11 0.11 -0.12 -0.04 1.64 1.48 1lqcA11 LEU 45 HB3 -0.13 -0.14 0.04 -0.04 1.64 1.38 1lqcA11 LEU 45 HG -0.58 0.05 -0.06 -0.04 1.64 1.00 1lqcA11 LEU 45 HD13 -0.43 -0.05 -0.18 -0.04 0.93 0.22 1lqcA11 LEU 45 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.18 1lqcA11 ASN 46 H -0.02 0.40 -0.38 -0.55 8.53 7.98 1lqcA11 ASN 46 HA -0.00 0.12 0.28 -0.75 4.76 4.40 1lqcA11 ASN 46 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 1lqcA11 ASN 46 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.71 1lqcA11 ASN 46 HD21 0.03 -0.01 -0.22 -0.04 7.03 6.79 1lqcA11 ASN 46 HD22 0.03 -0.07 -0.07 -0.04 7.74 7.58 1lqcA11 TYR 47 H 0.09 0.48 -0.23 -0.55 8.29 8.08 1lqcA11 TYR 47 HA -0.03 0.03 0.41 -0.75 4.56 4.22 1lqcA11 TYR 47 HB2 -0.04 0.05 -0.12 -0.04 3.06 2.90 1lqcA11 TYR 47 HB3 -0.04 0.02 -0.18 -0.04 2.98 2.74 1lqcA11 TYR 47 HD2 -0.03 -0.02 -0.16 -0.04 7.15 6.90 1lqcA11 TYR 47 HE2 -0.03 -0.04 -0.00 -0.04 6.85 6.74 1lqcA11 ILE 48 H -1.76 0.15 0.07 -0.55 8.25 6.17 1lqcA11 ILE 48 HA -0.23 0.22 0.73 -0.75 4.18 4.15 1lqcA11 ILE 48 HB -0.21 0.04 -0.27 -0.04 1.89 1.40 1lqcA11 ILE 48 HG12 -0.12 0.01 0.01 -0.04 1.49 1.35 1lqcA11 ILE 48 HG13 -0.11 -0.05 -0.04 -0.04 1.21 0.96 1lqcA11 ILE 48 HG23 -0.27 -0.01 0.02 -0.04 0.93 0.63 1lqcA11 ILE 48 HD13 -0.11 0.03 -0.11 -0.04 0.88 0.65 1lqcA11 PRO 49 HA 0.07 -0.03 0.47 -0.51 4.44 4.43 1lqcA11 PRO 49 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 1lqcA11 PRO 49 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1lqcA11 PRO 49 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1lqcA11 PRO 49 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 1lqcA11 PRO 49 HD2 -0.08 0.11 0.20 -0.04 3.68 3.87 1lqcA11 PRO 49 HD3 -0.05 0.21 0.11 -0.04 3.65 3.88 1lqcA11 ASN 50 H 0.06 0.15 0.21 -0.55 8.53 8.40 1lqcA11 ASN 50 HA 0.05 -0.11 0.16 -0.75 4.76 4.11 1lqcA11 ASN 50 HB2 -0.00 0.10 0.08 -0.04 2.88 3.01 1lqcA11 ASN 50 HB3 -0.02 0.04 0.23 -0.04 2.79 3.01 1lqcA11 ASN 50 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 1lqcA11 ASN 50 HD22 -0.01 0.06 0.07 -0.04 7.74 7.82 1lqcA11 ARG 51 H 0.14 0.11 -0.17 -0.55 8.46 7.99 1lqcA11 ARG 51 HA -0.02 0.23 1.06 -0.75 4.34 4.86 1lqcA11 ARG 51 HB2 -0.32 0.21 0.04 -0.04 1.90 1.80 1lqcA11 ARG 51 HB3 -0.04 -0.13 0.32 -0.04 1.80 1.90 1lqcA11 ARG 51 HG2 -0.09 0.02 0.06 -0.04 1.67 1.62 1lqcA11 ARG 51 HG3 -0.11 -0.08 0.12 -0.04 1.67 1.56 1lqcA11 ARG 51 HD2 -0.01 -0.10 -0.03 -0.04 3.22 3.03 1lqcA11 ARG 51 HD3 0.03 0.12 0.07 -0.04 3.22 3.39 1lqcA11 VAL 52 H 0.03 0.14 -0.12 -0.55 8.24 7.74 1lqcA11 VAL 52 HA 0.06 0.16 0.32 -0.75 4.13 3.91 1lqcA11 VAL 52 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 1lqcA11 VAL 52 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1lqcA11 VAL 52 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1lqcA11 ALA 53 H 0.03 0.07 0.06 -0.55 8.40 8.01 1lqcA11 ALA 53 HA 0.02 0.13 0.72 -0.75 4.34 4.46 1lqcA11 ALA 53 HB3 0.02 -0.00 0.15 -0.04 1.41 1.54 1lqcA11 GLN 54 H 0.01 0.46 0.27 -0.55 8.47 8.66 1lqcA11 GLN 54 HA 0.00 0.12 0.60 -0.75 4.36 4.32 1lqcA11 GLN 54 HB2 -0.00 0.14 0.10 -0.04 2.15 2.35 1lqcA11 GLN 54 HB3 -0.00 -0.06 0.18 -0.04 2.02 2.10 1lqcA11 GLN 54 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.28 1lqcA11 GLN 54 HG3 0.01 -0.10 -0.67 -0.04 2.39 1.58 1lqcA11 GLN 54 HE21 -0.01 0.08 0.01 -0.04 6.97 7.02 1lqcA11 GLN 54 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.60 1lqcA11 GLN 55 H 0.01 0.17 -0.06 -0.55 8.47 8.04 1lqcA11 GLN 55 HA -0.00 0.14 0.36 -0.75 4.36 4.11 1lqcA11 GLN 55 HB2 0.00 0.02 0.21 -0.04 2.15 2.34 1lqcA11 GLN 55 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1lqcA11 GLN 55 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 1lqcA11 GLN 55 HG3 -0.00 0.03 -0.02 -0.04 2.39 2.36 1lqcA11 GLN 55 HE21 0.02 0.39 0.06 -0.04 6.97 7.39 1lqcA11 GLN 55 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1lqcA11 LEU 56 H -0.00 0.63 0.00 -0.55 8.37 8.46 1lqcA11 LEU 56 HA 0.00 0.23 0.72 -0.75 4.35 4.55 1lqcA11 LEU 56 HB2 0.00 0.08 -0.02 -0.04 1.64 1.65 1lqcA11 LEU 56 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 1lqcA11 LEU 56 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 1lqcA11 LEU 56 HD13 0.00 -0.01 -0.44 -0.04 0.93 0.44 1lqcA11 LEU 56 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81