============================================================================= 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 2.070 3.433 -10.870 -99.200 -91.000 TYR 12 0.840 6.013 -8.133 -2.480 -99.200 -91.000 TYR 17 0.840 -0.923 4.790 -7.623 -99.200 -91.000 HIS 29 0.900 -18.207 0.283 5.620 -99.200 -91.000 TYR 47 0.840 2.660 2.267 1.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqcA16 MET 1 HA 0.02 -0.05 0.18 -0.75 4.52 3.91 1lqcA16 MET 1 HB2 0.02 0.00 0.10 -0.04 2.15 2.24 1lqcA16 MET 1 HB3 0.02 -0.02 0.09 -0.04 2.03 2.08 1lqcA16 MET 1 HG2 0.01 -0.10 0.08 -0.04 2.63 2.59 1lqcA16 MET 1 HG3 0.02 0.06 0.13 -0.04 2.56 2.73 1lqcA16 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1lqcA16 LYS 2 H 0.03 0.16 -0.11 -0.55 8.42 7.94 1lqcA16 LYS 2 HA 0.09 -0.06 0.43 -0.75 4.32 4.03 1lqcA16 LYS 2 HB2 0.11 0.24 -0.10 -0.04 1.87 2.07 1lqcA16 LYS 2 HB3 0.22 -0.07 0.09 -0.04 1.79 1.98 1lqcA16 LYS 2 HG2 -0.03 -0.11 0.03 -0.04 1.46 1.31 1lqcA16 LYS 2 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1lqcA16 LYS 2 HD2 0.03 0.24 -0.44 -0.04 1.69 1.48 1lqcA16 LYS 2 HD3 0.02 0.19 -0.10 -0.04 1.68 1.74 1lqcA16 LYS 2 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1lqcA16 LYS 2 HE3 0.04 -0.16 0.06 -0.04 2.99 2.89 1lqcA16 PRO 3 HA 0.04 0.13 0.15 -0.51 4.44 4.25 1lqcA16 PRO 3 HB2 0.05 0.16 0.25 -0.04 2.28 2.70 1lqcA16 PRO 3 HB3 0.02 0.04 0.20 -0.04 2.02 2.24 1lqcA16 PRO 3 HG2 -0.03 0.06 0.13 -0.04 2.03 2.14 1lqcA16 PRO 3 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1lqcA16 PRO 3 HD2 0.12 0.08 0.27 -0.04 3.68 4.11 1lqcA16 PRO 3 HD3 0.03 -0.10 0.31 -0.04 3.65 3.85 1lqcA16 VAL 4 H 0.07 0.47 -0.59 -0.55 8.24 7.64 1lqcA16 VAL 4 HA 0.02 0.00 0.50 -0.75 4.13 3.90 1lqcA16 VAL 4 HB 0.08 -0.09 -0.95 -0.04 2.12 1.11 1lqcA16 VAL 4 HG13 -0.09 -0.01 -0.36 -0.04 0.97 0.47 1lqcA16 VAL 4 HG23 0.00 0.09 -0.05 -0.04 0.95 0.95 1lqcA16 THR 5 H 0.02 0.18 0.09 -0.55 8.28 8.02 1lqcA16 THR 5 HA 0.01 0.09 0.36 -0.75 4.39 4.10 1lqcA16 THR 5 HB 0.07 -0.09 0.23 -0.04 4.32 4.49 1lqcA16 THR 5 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1lqcA16 LEU 6 H -0.05 0.24 0.20 -0.55 8.37 8.22 1lqcA16 LEU 6 HA -0.21 0.04 0.28 -0.75 4.35 3.70 1lqcA16 LEU 6 HB2 -0.32 0.00 0.09 -0.04 1.64 1.37 1lqcA16 LEU 6 HB3 -0.42 -0.02 0.05 -0.04 1.64 1.21 1lqcA16 LEU 6 HG -0.19 0.09 0.08 -0.04 1.64 1.58 1lqcA16 LEU 6 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.66 1lqcA16 LEU 6 HD23 -0.60 -0.01 -0.02 -0.04 0.89 0.23 1lqcA16 TYR 7 H -0.12 0.09 -0.43 -0.55 8.29 7.27 1lqcA16 TYR 7 HA 0.20 0.00 0.39 -0.75 4.56 4.39 1lqcA16 TYR 7 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 1lqcA16 TYR 7 HB3 0.02 0.03 0.05 -0.04 2.98 3.03 1lqcA16 TYR 7 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 1lqcA16 TYR 7 HE2 -0.26 -0.02 0.01 -0.04 6.85 6.55 1lqcA16 ASP 8 H 0.06 0.66 -0.12 -0.55 8.40 8.45 1lqcA16 ASP 8 HA 0.07 0.03 0.26 -0.75 4.63 4.24 1lqcA16 ASP 8 HB2 0.03 -0.02 0.08 -0.04 2.71 2.75 1lqcA16 ASP 8 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 1lqcA16 VAL 9 H -0.12 0.11 -0.23 -0.55 8.24 7.45 1lqcA16 VAL 9 HA -0.12 0.08 0.18 -0.75 4.13 3.52 1lqcA16 VAL 9 HB -0.27 0.03 0.12 -0.04 2.12 1.96 1lqcA16 VAL 9 HG13 -0.15 0.00 -0.09 -0.04 0.97 0.68 1lqcA16 VAL 9 HG23 -0.51 0.01 -0.11 -0.04 0.95 0.30 1lqcA16 ALA 10 H 0.01 0.48 -0.23 -0.55 8.40 8.11 1lqcA16 ALA 10 HA 0.04 -0.01 0.01 -0.75 4.34 3.63 1lqcA16 ALA 10 HB3 0.16 0.03 0.07 -0.04 1.41 1.62 1lqcA16 GLU 11 H 0.11 0.75 0.01 -0.55 8.60 8.93 1lqcA16 GLU 11 HA 0.08 -0.03 0.37 -0.75 4.29 3.95 1lqcA16 GLU 11 HB2 0.10 0.13 0.11 -0.04 2.09 2.39 1lqcA16 GLU 11 HB3 0.07 -0.00 -0.03 -0.04 1.99 1.99 1lqcA16 GLU 11 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1lqcA16 GLU 11 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1lqcA16 TYR 12 H 0.17 0.64 0.01 -0.55 8.29 8.55 1lqcA16 TYR 12 HA 0.01 -0.00 0.39 -0.75 4.56 4.21 1lqcA16 TYR 12 HB2 0.00 0.03 0.09 -0.04 3.06 3.15 1lqcA16 TYR 12 HB3 -0.00 0.07 0.08 -0.04 2.98 3.09 1lqcA16 TYR 12 HD2 0.01 -0.00 -0.13 -0.04 7.15 6.98 1lqcA16 TYR 12 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1lqcA16 ALA 13 H 0.15 0.42 -0.27 -0.55 8.40 8.14 1lqcA16 ALA 13 HA 0.10 0.08 0.56 -0.75 4.34 4.33 1lqcA16 ALA 13 HB3 0.07 -0.02 -0.11 -0.04 1.41 1.31 1lqcA16 GLY 14 H 0.07 0.17 -0.23 -0.55 8.43 7.90 1lqcA16 GLY 14 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 1lqcA16 GLY 14 HA3 0.02 -0.01 0.12 -0.51 4.01 3.63 1lqcA16 VAL 15 H 0.06 0.67 -0.02 -0.55 8.24 8.39 1lqcA16 VAL 15 HA 0.04 -0.02 0.54 -0.75 4.13 3.93 1lqcA16 VAL 15 HB 0.03 0.20 -0.28 -0.04 2.12 2.03 1lqcA16 VAL 15 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 1lqcA16 VAL 15 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.88 1lqcA16 SER 16 H 0.05 0.15 0.13 -0.55 8.46 8.25 1lqcA16 SER 16 HA 0.10 0.08 0.43 -0.75 4.49 4.34 1lqcA16 SER 16 HB2 0.08 -0.02 0.05 -0.04 3.95 4.02 1lqcA16 SER 16 HB3 0.05 0.13 0.13 -0.04 3.93 4.20 1lqcA16 TYR 17 H 0.26 0.16 0.13 -0.55 8.29 8.29 1lqcA16 TYR 17 HA -0.00 0.11 0.26 -0.75 4.56 4.17 1lqcA16 TYR 17 HB2 0.12 0.04 0.08 -0.04 3.06 3.27 1lqcA16 TYR 17 HB3 0.11 -0.00 0.09 -0.04 2.98 3.13 1lqcA16 TYR 17 HD2 -0.27 0.00 -0.32 -0.04 7.15 6.52 1lqcA16 TYR 17 HE2 -0.31 -0.05 -0.05 -0.04 6.85 6.40 1lqcA16 GLN 18 H 0.20 0.08 -0.21 -0.55 8.47 8.00 1lqcA16 GLN 18 HA 0.06 0.09 0.60 -0.75 4.36 4.36 1lqcA16 GLN 18 HB2 0.06 0.07 0.09 -0.04 2.15 2.32 1lqcA16 GLN 18 HB3 0.13 0.02 0.05 -0.04 2.02 2.19 1lqcA16 GLN 18 HG2 0.06 0.07 0.01 -0.04 2.40 2.50 1lqcA16 GLN 18 HG3 0.10 -0.07 0.03 -0.04 2.39 2.40 1lqcA16 GLN 18 HE21 0.04 0.05 -0.03 -0.04 6.97 6.99 1lqcA16 GLN 18 HE22 0.06 -0.04 -0.02 -0.04 7.69 7.65 1lqcA16 THR 19 H 0.05 0.15 -0.31 -0.55 8.28 7.63 1lqcA16 THR 19 HA 0.01 0.03 0.19 -0.75 4.39 3.87 1lqcA16 THR 19 HB 0.03 0.26 0.02 -0.04 4.32 4.59 1lqcA16 THR 19 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 1lqcA16 VAL 20 H -0.02 0.32 -0.34 -0.55 8.24 7.65 1lqcA16 VAL 20 HA -0.05 0.00 0.03 -0.75 4.13 3.36 1lqcA16 VAL 20 HB -0.17 0.09 0.12 -0.04 2.12 2.11 1lqcA16 VAL 20 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.64 1lqcA16 VAL 20 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1lqcA16 SER 21 H -0.19 0.49 -0.05 -0.55 8.46 8.17 1lqcA16 SER 21 HA -0.16 -0.02 0.04 -0.75 4.49 3.60 1lqcA16 SER 21 HB2 -0.11 0.03 0.09 -0.04 3.95 3.93 1lqcA16 SER 21 HB3 -0.14 -0.00 0.08 -0.04 3.93 3.82 1lqcA16 ARG 22 H -0.04 0.52 -0.18 -0.55 8.46 8.21 1lqcA16 ARG 22 HA -0.02 -0.02 0.34 -0.75 4.34 3.89 1lqcA16 ARG 22 HB2 -0.01 0.31 0.19 -0.04 1.90 2.36 1lqcA16 ARG 22 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 1lqcA16 ARG 22 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 1lqcA16 ARG 22 HG3 -0.00 0.08 0.03 -0.04 1.67 1.73 1lqcA16 ARG 22 HD2 0.01 -0.06 -0.18 -0.04 3.22 2.95 1lqcA16 ARG 22 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1lqcA16 VAL 23 H -0.03 0.55 -0.06 -0.55 8.24 8.15 1lqcA16 VAL 23 HA -0.00 -0.04 0.02 -0.75 4.13 3.35 1lqcA16 VAL 23 HB -0.02 0.23 0.09 -0.04 2.12 2.38 1lqcA16 VAL 23 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1lqcA16 VAL 23 HG23 -0.00 0.06 -0.11 -0.04 0.95 0.86 1lqcA16 VAL 24 H -0.03 0.45 -0.34 -0.55 8.24 7.77 1lqcA16 VAL 24 HA 0.03 0.01 0.20 -0.75 4.13 3.62 1lqcA16 VAL 24 HB -0.03 0.21 0.02 -0.04 2.12 2.28 1lqcA16 VAL 24 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.72 1lqcA16 VAL 24 HG23 -0.03 0.08 -0.19 -0.04 0.95 0.77 1lqcA16 ASN 25 H -0.02 0.33 -0.17 -0.55 8.53 8.12 1lqcA16 ASN 25 HA -0.02 0.26 0.94 -0.75 4.76 5.18 1lqcA16 ASN 25 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.88 1lqcA16 ASN 25 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.90 1lqcA16 ASN 25 HD21 -0.02 0.10 -0.09 -0.04 7.03 6.98 1lqcA16 ASN 25 HD22 -0.02 0.12 0.01 -0.04 7.74 7.81 1lqcA16 GLN 26 H -0.01 0.52 -0.46 -0.55 8.47 7.97 1lqcA16 GLN 26 HA -0.01 0.15 0.15 -0.75 4.36 3.90 1lqcA16 GLN 26 HB2 -0.02 0.04 -0.27 -0.04 2.15 1.86 1lqcA16 GLN 26 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1lqcA16 GLN 26 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.28 1lqcA16 GLN 26 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 1lqcA16 GLN 26 HE21 -0.01 0.21 0.03 -0.04 6.97 7.15 1lqcA16 GLN 26 HE22 -0.00 0.41 0.01 -0.04 7.69 8.07 1lqcA16 ALA 27 H -0.02 0.31 -0.47 -0.55 8.40 7.67 1lqcA16 ALA 27 HA -0.03 0.02 0.14 -0.75 4.34 3.72 1lqcA16 ALA 27 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1lqcA16 SER 28 H -0.07 0.22 -0.32 -0.55 8.46 7.74 1lqcA16 SER 28 HA -0.17 0.01 0.25 -0.75 4.49 3.82 1lqcA16 SER 28 HB2 -0.16 0.11 0.23 -0.04 3.95 4.09 1lqcA16 SER 28 HB3 -0.41 -0.03 0.10 -0.04 3.93 3.55 1lqcA16 HIS 29 H -0.03 0.57 -0.62 -0.55 8.41 7.78 1lqcA16 HIS 29 HA 0.00 0.13 0.78 -0.75 4.63 4.78 1lqcA16 HIS 29 HB2 0.00 -0.01 0.08 -0.04 3.26 3.29 1lqcA16 HIS 29 HB3 0.00 -0.05 -0.01 -0.04 3.20 3.10 1lqcA16 HIS 29 HD2 0.00 0.04 0.06 -0.04 6.97 7.02 1lqcA16 HIS 29 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1lqcA16 VAL 30 H 0.07 0.24 0.13 -0.55 8.24 8.13 1lqcA16 VAL 30 HA 0.04 0.03 0.62 -0.75 4.13 4.07 1lqcA16 VAL 30 HB 0.02 0.16 -0.32 -0.04 2.12 1.94 1lqcA16 VAL 30 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 1lqcA16 VAL 30 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.84 1lqcA16 SER 31 H 0.02 0.12 0.10 -0.55 8.46 8.16 1lqcA16 SER 31 HA 0.02 0.08 0.38 -0.75 4.49 4.22 1lqcA16 SER 31 HB2 0.01 -0.11 -0.15 -0.04 3.95 3.66 1lqcA16 SER 31 HB3 0.01 0.09 0.07 -0.04 3.93 4.07 1lqcA16 ALA 32 H 0.01 0.16 0.15 -0.55 8.40 8.18 1lqcA16 ALA 32 HA 0.01 0.12 0.22 -0.75 4.34 3.95 1lqcA16 ALA 32 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1lqcA16 LYS 33 H 0.01 0.10 -0.02 -0.55 8.42 7.96 1lqcA16 LYS 33 HA 0.01 0.07 0.19 -0.75 4.32 3.84 1lqcA16 LYS 33 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1lqcA16 LYS 33 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 1lqcA16 LYS 33 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1lqcA16 LYS 33 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1lqcA16 LYS 33 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1lqcA16 LYS 33 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1lqcA16 LYS 33 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1lqcA16 LYS 33 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 1lqcA16 THR 34 H 0.01 0.05 -0.38 -0.55 8.28 7.42 1lqcA16 THR 34 HA 0.02 0.04 0.08 -0.75 4.39 3.77 1lqcA16 THR 34 HB 0.02 0.22 0.13 -0.04 4.32 4.65 1lqcA16 THR 34 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1lqcA16 ARG 35 H 0.02 0.48 -0.16 -0.55 8.46 8.25 1lqcA16 ARG 35 HA 0.02 -0.04 -0.10 -0.75 4.34 3.47 1lqcA16 ARG 35 HB2 0.02 0.12 0.06 -0.04 1.90 2.05 1lqcA16 ARG 35 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 1lqcA16 ARG 35 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 1lqcA16 ARG 35 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.50 1lqcA16 ARG 35 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1lqcA16 ARG 35 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1lqcA16 GLU 36 H 0.02 0.61 -0.02 -0.55 8.60 8.66 1lqcA16 GLU 36 HA 0.02 -0.03 0.06 -0.75 4.29 3.58 1lqcA16 GLU 36 HB2 0.02 0.11 0.14 -0.04 2.09 2.32 1lqcA16 GLU 36 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1lqcA16 GLU 36 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 1lqcA16 GLU 36 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1lqcA16 LYS 37 H 0.02 0.59 -0.02 -0.55 8.42 8.46 1lqcA16 LYS 37 HA 0.04 -0.02 0.19 -0.75 4.32 3.78 1lqcA16 LYS 37 HB2 0.02 -0.00 0.13 -0.04 1.87 1.98 1lqcA16 LYS 37 HB3 0.03 0.14 0.20 -0.04 1.79 2.12 1lqcA16 LYS 37 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1lqcA16 LYS 37 HG3 0.03 -0.06 0.07 -0.04 1.46 1.47 1lqcA16 LYS 37 HD2 0.02 0.21 0.06 -0.04 1.69 1.94 1lqcA16 LYS 37 HD3 0.02 -0.10 0.00 -0.04 1.68 1.56 1lqcA16 LYS 37 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1lqcA16 LYS 37 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1lqcA16 VAL 38 H 0.03 0.55 0.01 -0.55 8.24 8.28 1lqcA16 VAL 38 HA 0.03 -0.03 0.10 -0.75 4.13 3.47 1lqcA16 VAL 38 HB 0.02 0.21 0.13 -0.04 2.12 2.44 1lqcA16 VAL 38 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.76 1lqcA16 VAL 38 HG23 0.01 0.07 -0.12 -0.04 0.95 0.87 1lqcA16 GLU 39 H 0.03 0.83 -0.02 -0.55 8.60 8.89 1lqcA16 GLU 39 HA 0.04 -0.06 0.16 -0.75 4.29 3.68 1lqcA16 GLU 39 HB2 0.03 0.17 0.05 -0.04 2.09 2.29 1lqcA16 GLU 39 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 1lqcA16 GLU 39 HG2 0.02 0.05 -0.01 -0.04 2.34 2.37 1lqcA16 GLU 39 HG3 0.02 -0.07 -0.14 -0.04 2.34 2.11 1lqcA16 ALA 40 H 0.04 0.52 -0.17 -0.55 8.40 8.25 1lqcA16 ALA 40 HA 0.05 -0.04 0.23 -0.75 4.34 3.82 1lqcA16 ALA 40 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 1lqcA16 ALA 41 H 0.08 0.62 -0.05 -0.55 8.40 8.51 1lqcA16 ALA 41 HA -0.02 -0.04 0.11 -0.75 4.34 3.64 1lqcA16 ALA 41 HB3 0.06 0.03 0.08 -0.04 1.41 1.55 1lqcA16 MET 42 H 0.02 0.51 -0.31 -0.55 8.47 8.15 1lqcA16 MET 42 HA 0.05 -0.11 -0.14 -0.75 4.52 3.56 1lqcA16 MET 42 HB2 0.07 0.19 0.10 -0.04 2.15 2.48 1lqcA16 MET 42 HB3 0.20 -0.08 -0.12 -0.04 2.03 1.99 1lqcA16 MET 42 HG2 0.10 -0.12 -0.13 -0.04 2.63 2.43 1lqcA16 MET 42 HG3 0.06 0.15 -0.35 -0.04 2.56 2.38 1lqcA16 MET 42 HE3 0.09 0.00 -0.17 -0.04 2.10 1.98 1lqcA16 ALA 43 H 0.03 0.48 0.07 -0.55 8.40 8.43 1lqcA16 ALA 43 HA 0.02 0.07 0.24 -0.75 4.34 3.91 1lqcA16 ALA 43 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1lqcA16 GLU 44 H -0.02 0.43 -0.09 -0.55 8.60 8.37 1lqcA16 GLU 44 HA -0.01 -0.05 0.11 -0.75 4.29 3.58 1lqcA16 GLU 44 HB2 -0.16 0.21 0.09 -0.04 2.09 2.18 1lqcA16 GLU 44 HB3 -0.07 -0.08 -0.02 -0.04 1.99 1.78 1lqcA16 GLU 44 HG2 0.05 0.03 0.07 -0.04 2.34 2.44 1lqcA16 GLU 44 HG3 0.16 -0.04 -0.06 -0.04 2.34 2.36 1lqcA16 LEU 45 H -0.13 0.47 -0.27 -0.55 8.37 7.90 1lqcA16 LEU 45 HA -0.13 0.07 0.57 -0.75 4.35 4.11 1lqcA16 LEU 45 HB2 -0.16 0.08 -0.11 -0.04 1.64 1.42 1lqcA16 LEU 45 HB3 -0.15 -0.13 0.03 -0.04 1.64 1.35 1lqcA16 LEU 45 HG -0.67 0.04 -0.11 -0.04 1.64 0.87 1lqcA16 LEU 45 HD13 -0.45 -0.05 -0.21 -0.04 0.93 0.18 1lqcA16 LEU 45 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 1lqcA16 ASN 46 H -0.01 0.41 -0.34 -0.55 8.53 8.04 1lqcA16 ASN 46 HA 0.01 0.08 0.35 -0.75 4.76 4.45 1lqcA16 ASN 46 HB2 0.01 -0.05 0.18 -0.04 2.88 2.98 1lqcA16 ASN 46 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1lqcA16 ASN 46 HD21 0.02 -0.09 -0.06 -0.04 7.03 6.85 1lqcA16 ASN 46 HD22 0.03 -0.02 0.02 -0.04 7.74 7.74 1lqcA16 TYR 47 H 0.11 0.31 -0.26 -0.55 8.29 7.90 1lqcA16 TYR 47 HA -0.04 0.05 0.63 -0.75 4.56 4.44 1lqcA16 TYR 47 HB2 -0.06 0.06 -0.14 -0.04 3.06 2.88 1lqcA16 TYR 47 HB3 -0.06 0.30 -0.10 -0.04 2.98 3.08 1lqcA16 TYR 47 HD2 -0.05 0.06 -0.12 -0.04 7.15 6.99 1lqcA16 TYR 47 HE2 -0.06 -0.04 -0.05 -0.04 6.85 6.66 1lqcA16 ILE 48 H -1.65 0.12 0.05 -0.55 8.25 6.22 1lqcA16 ILE 48 HA -0.29 0.25 0.78 -0.75 4.18 4.16 1lqcA16 ILE 48 HB -0.18 0.19 -0.18 -0.04 1.89 1.68 1lqcA16 ILE 48 HG12 -0.14 0.08 0.06 -0.04 1.49 1.44 1lqcA16 ILE 48 HG13 -0.12 0.02 0.00 -0.04 1.21 1.07 1lqcA16 ILE 48 HG23 -0.19 -0.03 0.06 -0.04 0.93 0.73 1lqcA16 ILE 48 HD13 -0.16 -0.04 -0.17 -0.04 0.88 0.48 1lqcA16 PRO 49 HA -0.16 0.02 0.21 -0.51 4.44 4.01 1lqcA16 PRO 49 HB2 -0.06 0.04 0.16 -0.04 2.28 2.38 1lqcA16 PRO 49 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1lqcA16 PRO 49 HG2 -0.03 0.06 0.04 -0.04 2.03 2.05 1lqcA16 PRO 49 HG3 0.00 0.02 -0.04 -0.04 2.03 1.97 1lqcA16 PRO 49 HD2 -0.13 0.12 0.17 -0.04 3.68 3.80 1lqcA16 PRO 49 HD3 -0.17 0.24 0.04 -0.04 3.65 3.72 1lqcA16 ASN 50 H -0.29 0.50 -0.03 -0.55 8.53 8.16 1lqcA16 ASN 50 HA -0.04 0.37 0.77 -0.75 4.76 5.10 1lqcA16 ASN 50 HB2 -0.09 -0.06 -0.31 -0.04 2.88 2.39 1lqcA16 ASN 50 HB3 -0.07 -0.08 -0.07 -0.04 2.79 2.53 1lqcA16 ASN 50 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1lqcA16 ASN 50 HD22 -0.03 -0.01 0.13 -0.04 7.74 7.79 1lqcA16 ARG 51 H 0.01 0.16 0.12 -0.55 8.46 8.20 1lqcA16 ARG 51 HA 0.09 -0.06 0.35 -0.75 4.34 3.98 1lqcA16 ARG 51 HB2 0.05 -0.01 0.10 -0.04 1.90 2.00 1lqcA16 ARG 51 HB3 0.00 0.16 0.27 -0.04 1.80 2.20 1lqcA16 ARG 51 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 1lqcA16 ARG 51 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1lqcA16 ARG 51 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1lqcA16 ARG 51 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 1lqcA16 VAL 52 H -0.05 0.10 -0.03 -0.55 8.24 7.70 1lqcA16 VAL 52 HA -0.04 0.10 0.14 -0.75 4.13 3.57 1lqcA16 VAL 52 HB -0.03 -0.07 -0.28 -0.04 2.12 1.70 1lqcA16 VAL 52 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 1lqcA16 VAL 52 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 1lqcA16 ALA 53 H -0.01 0.22 0.20 -0.55 8.40 8.27 1lqcA16 ALA 53 HA -0.00 0.17 0.59 -0.75 4.34 4.35 1lqcA16 ALA 53 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1lqcA16 GLN 54 H 0.00 0.21 0.09 -0.55 8.47 8.22 1lqcA16 GLN 54 HA 0.01 0.23 0.21 -0.75 4.36 4.06 1lqcA16 GLN 54 HB2 0.00 -0.08 0.10 -0.04 2.15 2.13 1lqcA16 GLN 54 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1lqcA16 GLN 54 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1lqcA16 GLN 54 HG3 0.01 0.13 0.08 -0.04 2.39 2.56 1lqcA16 GLN 54 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1lqcA16 GLN 54 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1lqcA16 GLN 55 H -0.00 0.47 -0.44 -0.55 8.47 7.95 1lqcA16 GLN 55 HA -0.01 -0.01 0.24 -0.75 4.36 3.83 1lqcA16 GLN 55 HB2 0.00 0.06 -0.58 -0.04 2.15 1.59 1lqcA16 GLN 55 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.94 1lqcA16 GLN 55 HG2 0.01 0.03 -0.13 -0.04 2.40 2.27 1lqcA16 GLN 55 HG3 0.00 -0.00 -0.04 -0.04 2.39 2.31 1lqcA16 GLN 55 HE21 0.02 0.62 -0.04 -0.04 6.97 7.53 1lqcA16 GLN 55 HE22 0.01 -0.09 -0.13 -0.04 7.69 7.44 1lqcA16 LEU 56 H -0.01 0.63 -0.23 -0.55 8.37 8.21 1lqcA16 LEU 56 HA -0.02 0.04 -0.25 -0.75 4.35 3.36 1lqcA16 LEU 56 HB2 -0.01 0.07 0.04 -0.04 1.64 1.69 1lqcA16 LEU 56 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.63 1lqcA16 LEU 56 HG -0.02 -0.03 0.03 -0.04 1.64 1.59 1lqcA16 LEU 56 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.91 1lqcA16 LEU 56 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84