============================================================================= 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 2.130 5.237 -8.967 -99.200 -91.000 TYR 12 0.840 6.293 -7.233 -1.970 -99.200 -91.000 TYR 17 0.840 -2.180 4.677 -7.230 -99.200 -91.000 HIS 29 0.900 -19.003 0.300 3.723 -99.200 -91.000 TYR 47 0.840 3.370 3.033 1.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqcA15 MET 1 HA -0.08 -0.05 0.15 -0.75 4.52 3.79 1lqcA15 MET 1 HB2 -0.03 -0.12 0.03 -0.04 2.15 1.99 1lqcA15 MET 1 HB3 -0.03 0.18 -0.20 -0.04 2.03 1.94 1lqcA15 MET 1 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.51 1lqcA15 MET 1 HG3 -0.04 0.01 0.00 -0.04 2.56 2.49 1lqcA15 MET 1 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 1lqcA15 LYS 2 H -0.06 0.12 0.06 -0.55 8.42 7.99 1lqcA15 LYS 2 HA 0.02 0.18 0.49 -0.75 4.32 4.25 1lqcA15 LYS 2 HB2 0.04 -0.19 -0.03 -0.04 1.87 1.64 1lqcA15 LYS 2 HB3 0.10 -0.12 0.16 -0.04 1.79 1.89 1lqcA15 LYS 2 HG2 0.24 0.00 0.13 -0.04 1.46 1.79 1lqcA15 LYS 2 HG3 0.07 0.26 0.18 -0.04 1.46 1.93 1lqcA15 LYS 2 HD2 0.07 0.01 -0.10 -0.04 1.69 1.62 1lqcA15 LYS 2 HD3 0.05 -0.10 -0.33 -0.04 1.68 1.26 1lqcA15 LYS 2 HE2 0.06 -0.06 0.02 -0.04 2.99 2.97 1lqcA15 LYS 2 HE3 0.07 -0.07 0.04 -0.04 2.99 2.99 1lqcA15 PRO 3 HA 0.02 -0.02 0.12 -0.51 4.44 4.05 1lqcA15 PRO 3 HB2 0.04 0.13 0.04 -0.04 2.28 2.45 1lqcA15 PRO 3 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1lqcA15 PRO 3 HG2 -0.12 0.22 0.11 -0.04 2.03 2.20 1lqcA15 PRO 3 HG3 -0.08 0.02 0.12 -0.04 2.03 2.04 1lqcA15 PRO 3 HD2 -0.36 0.13 0.11 -0.04 3.68 3.51 1lqcA15 PRO 3 HD3 -0.33 0.17 0.08 -0.04 3.65 3.54 1lqcA15 VAL 4 H 0.32 0.19 -0.33 -0.55 8.24 7.87 1lqcA15 VAL 4 HA 0.07 -0.03 0.66 -0.75 4.13 4.08 1lqcA15 VAL 4 HB 0.07 0.06 -0.54 -0.04 2.12 1.68 1lqcA15 VAL 4 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.96 1lqcA15 VAL 4 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1lqcA15 THR 5 H 0.05 0.10 0.15 -0.55 8.28 8.03 1lqcA15 THR 5 HA 0.04 0.12 0.09 -0.75 4.39 3.90 1lqcA15 THR 5 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 1lqcA15 THR 5 HG23 0.06 0.03 0.07 -0.04 1.22 1.34 1lqcA15 LEU 6 H -0.16 0.16 0.16 -0.55 8.37 7.98 1lqcA15 LEU 6 HA -0.41 0.12 0.07 -0.75 4.35 3.38 1lqcA15 LEU 6 HB2 0.05 -0.02 0.10 -0.04 1.64 1.73 1lqcA15 LEU 6 HB3 -0.15 -0.03 0.07 -0.04 1.64 1.49 1lqcA15 LEU 6 HG -0.13 0.02 0.10 -0.04 1.64 1.59 1lqcA15 LEU 6 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.81 1lqcA15 LEU 6 HD23 -0.28 0.02 -0.01 -0.04 0.89 0.57 1lqcA15 TYR 7 H -0.50 0.13 -0.23 -0.55 8.29 7.14 1lqcA15 TYR 7 HA 0.12 -0.00 0.26 -0.75 4.56 4.19 1lqcA15 TYR 7 HB2 -0.04 0.05 0.10 -0.04 3.06 3.13 1lqcA15 TYR 7 HB3 -0.04 0.01 0.10 -0.04 2.98 3.01 1lqcA15 TYR 7 HD2 -0.18 0.00 0.03 -0.04 7.15 6.95 1lqcA15 TYR 7 HE2 -0.55 0.01 -0.01 -0.04 6.85 6.26 1lqcA15 ASP 8 H 0.06 0.35 -0.02 -0.55 8.40 8.23 1lqcA15 ASP 8 HA 0.06 0.02 0.35 -0.75 4.63 4.31 1lqcA15 ASP 8 HB2 0.03 -0.03 0.05 -0.04 2.71 2.71 1lqcA15 ASP 8 HB3 -0.05 0.11 -0.08 -0.04 2.70 2.64 1lqcA15 VAL 9 H -0.16 0.14 -0.35 -0.55 8.24 7.32 1lqcA15 VAL 9 HA -0.10 0.04 0.17 -0.75 4.13 3.49 1lqcA15 VAL 9 HB -0.31 0.01 0.12 -0.04 2.12 1.90 1lqcA15 VAL 9 HG13 -0.12 0.00 -0.04 -0.04 0.97 0.77 1lqcA15 VAL 9 HG23 -0.49 0.03 -0.07 -0.04 0.95 0.37 1lqcA15 ALA 10 H -0.02 0.58 -0.14 -0.55 8.40 8.27 1lqcA15 ALA 10 HA 0.02 -0.04 0.22 -0.75 4.34 3.79 1lqcA15 ALA 10 HB3 0.11 0.07 0.13 -0.04 1.41 1.68 1lqcA15 GLU 11 H 0.09 0.68 0.07 -0.55 8.60 8.89 1lqcA15 GLU 11 HA 0.07 -0.04 0.21 -0.75 4.29 3.78 1lqcA15 GLU 11 HB2 0.09 0.07 0.11 -0.04 2.09 2.32 1lqcA15 GLU 11 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 1lqcA15 GLU 11 HG2 0.06 -0.03 -0.03 -0.04 2.34 2.29 1lqcA15 GLU 11 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.31 1lqcA15 TYR 12 H 0.17 0.71 -0.04 -0.55 8.29 8.58 1lqcA15 TYR 12 HA 0.01 0.00 0.42 -0.75 4.56 4.24 1lqcA15 TYR 12 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 1lqcA15 TYR 12 HB3 -0.00 0.08 0.08 -0.04 2.98 3.10 1lqcA15 TYR 12 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.01 1lqcA15 TYR 12 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1lqcA15 ALA 13 H 0.15 0.46 -0.17 -0.55 8.40 8.29 1lqcA15 ALA 13 HA 0.07 0.06 0.49 -0.75 4.34 4.22 1lqcA15 ALA 13 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.40 1lqcA15 GLY 14 H 0.06 0.16 -0.35 -0.55 8.43 7.75 1lqcA15 GLY 14 HA2 0.03 0.06 0.22 -0.51 4.01 3.80 1lqcA15 GLY 14 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 1lqcA15 VAL 15 H 0.04 0.61 -0.07 -0.55 8.24 8.28 1lqcA15 VAL 15 HA 0.02 0.00 0.65 -0.75 4.13 4.05 1lqcA15 VAL 15 HB 0.02 0.17 -0.24 -0.04 2.12 2.03 1lqcA15 VAL 15 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1lqcA15 VAL 15 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1lqcA15 SER 16 H 0.03 0.16 0.13 -0.55 8.46 8.23 1lqcA15 SER 16 HA 0.08 0.07 0.46 -0.75 4.49 4.34 1lqcA15 SER 16 HB2 0.06 -0.04 0.05 -0.04 3.95 3.99 1lqcA15 SER 16 HB3 0.04 0.12 0.14 -0.04 3.93 4.19 1lqcA15 TYR 17 H 0.22 0.17 0.15 -0.55 8.29 8.28 1lqcA15 TYR 17 HA -0.00 0.07 0.37 -0.75 4.56 4.24 1lqcA15 TYR 17 HB2 0.14 0.05 0.12 -0.04 3.06 3.32 1lqcA15 TYR 17 HB3 0.12 -0.00 0.11 -0.04 2.98 3.17 1lqcA15 TYR 17 HD2 -0.10 0.01 -0.21 -0.04 7.15 6.81 1lqcA15 TYR 17 HE2 -0.23 -0.02 -0.06 -0.04 6.85 6.50 1lqcA15 GLN 18 H 0.13 0.05 -0.37 -0.55 8.47 7.73 1lqcA15 GLN 18 HA -0.02 0.06 0.17 -0.75 4.36 3.81 1lqcA15 GLN 18 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 1lqcA15 GLN 18 HB3 0.03 -0.00 0.03 -0.04 2.02 2.03 1lqcA15 GLN 18 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1lqcA15 GLN 18 HG3 -0.00 0.03 -0.09 -0.04 2.39 2.29 1lqcA15 GLN 18 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1lqcA15 GLN 18 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.64 1lqcA15 THR 19 H -0.01 0.25 -0.25 -0.55 8.28 7.72 1lqcA15 THR 19 HA -0.04 0.07 -0.20 -0.75 4.39 3.46 1lqcA15 THR 19 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 1lqcA15 THR 19 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1lqcA15 VAL 20 H -0.12 0.27 -0.23 -0.55 8.24 7.61 1lqcA15 VAL 20 HA -0.09 0.00 -0.02 -0.75 4.13 3.26 1lqcA15 VAL 20 HB -0.20 0.02 0.12 -0.04 2.12 2.02 1lqcA15 VAL 20 HG13 -0.15 -0.00 -0.05 -0.04 0.97 0.73 1lqcA15 VAL 20 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1lqcA15 SER 21 H -0.42 0.51 -0.10 -0.55 8.46 7.90 1lqcA15 SER 21 HA -0.22 0.00 -0.23 -0.75 4.49 3.29 1lqcA15 SER 21 HB2 -0.33 0.05 -0.03 -0.04 3.95 3.60 1lqcA15 SER 21 HB3 -0.21 -0.01 0.02 -0.04 3.93 3.69 1lqcA15 ARG 22 H -0.13 0.35 -0.08 -0.55 8.46 8.04 1lqcA15 ARG 22 HA -0.05 0.02 0.59 -0.75 4.34 4.15 1lqcA15 ARG 22 HB2 -0.06 0.33 0.23 -0.04 1.90 2.35 1lqcA15 ARG 22 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.80 1lqcA15 ARG 22 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.63 1lqcA15 ARG 22 HG3 -0.05 0.12 0.05 -0.04 1.67 1.75 1lqcA15 ARG 22 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1lqcA15 ARG 22 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1lqcA15 VAL 23 H -0.07 0.64 -0.01 -0.55 8.24 8.24 1lqcA15 VAL 23 HA -0.03 -0.02 -0.21 -0.75 4.13 3.13 1lqcA15 VAL 23 HB -0.05 0.17 0.05 -0.04 2.12 2.26 1lqcA15 VAL 23 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.67 1lqcA15 VAL 23 HG23 -0.03 0.06 -0.12 -0.04 0.95 0.82 1lqcA15 VAL 24 H -0.06 0.40 -0.29 -0.55 8.24 7.74 1lqcA15 VAL 24 HA -0.01 0.01 0.03 -0.75 4.13 3.40 1lqcA15 VAL 24 HB -0.03 0.01 -0.03 -0.04 2.12 2.03 1lqcA15 VAL 24 HG13 0.04 0.00 -0.24 -0.04 0.97 0.74 1lqcA15 VAL 24 HG23 -0.06 0.08 -0.15 -0.04 0.95 0.78 1lqcA15 ASN 25 H -0.03 0.24 -0.30 -0.55 8.53 7.89 1lqcA15 ASN 25 HA -0.02 0.22 0.90 -0.75 4.76 5.11 1lqcA15 ASN 25 HB2 -0.02 0.00 0.08 -0.04 2.88 2.90 1lqcA15 ASN 25 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.90 1lqcA15 ASN 25 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.87 1lqcA15 ASN 25 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1lqcA15 GLN 26 H -0.02 0.64 -0.54 -0.55 8.47 8.00 1lqcA15 GLN 26 HA -0.03 0.19 0.12 -0.75 4.36 3.89 1lqcA15 GLN 26 HB2 -0.06 0.02 -0.07 -0.04 2.15 2.00 1lqcA15 GLN 26 HB3 -0.04 0.02 -0.10 -0.04 2.02 1.86 1lqcA15 GLN 26 HG2 -0.04 0.02 -0.45 -0.04 2.40 1.88 1lqcA15 GLN 26 HG3 -0.07 -0.21 -0.23 -0.04 2.39 1.84 1lqcA15 GLN 26 HE21 -0.10 -0.07 0.02 -0.04 6.97 6.78 1lqcA15 GLN 26 HE22 -0.14 0.38 0.01 -0.04 7.69 7.89 1lqcA15 ALA 27 H -0.03 0.39 -0.07 -0.55 8.40 8.14 1lqcA15 ALA 27 HA -0.02 0.04 0.22 -0.75 4.34 3.83 1lqcA15 ALA 27 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 1lqcA15 SER 28 H -0.05 0.17 -0.30 -0.55 8.46 7.74 1lqcA15 SER 28 HA -0.14 -0.01 0.18 -0.75 4.49 3.77 1lqcA15 SER 28 HB2 -0.18 -0.05 0.11 -0.04 3.95 3.79 1lqcA15 SER 28 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.97 1lqcA15 HIS 29 H 0.02 0.43 -0.80 -0.55 8.41 7.52 1lqcA15 HIS 29 HA -0.00 0.13 0.55 -0.75 4.63 4.55 1lqcA15 HIS 29 HB2 -0.00 -0.00 0.01 -0.04 3.26 3.23 1lqcA15 HIS 29 HB3 -0.00 -0.03 -0.08 -0.04 3.20 3.04 1lqcA15 HIS 29 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1lqcA15 HIS 29 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1lqcA15 VAL 30 H 0.04 0.22 0.17 -0.55 8.24 8.12 1lqcA15 VAL 30 HA 0.04 0.07 0.29 -0.75 4.13 3.78 1lqcA15 VAL 30 HB 0.01 0.21 -0.24 -0.04 2.12 2.06 1lqcA15 VAL 30 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 1lqcA15 VAL 30 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 1lqcA15 SER 31 H 0.01 0.13 0.09 -0.55 8.46 8.15 1lqcA15 SER 31 HA 0.01 0.08 0.63 -0.75 4.49 4.46 1lqcA15 SER 31 HB2 0.01 -0.07 -0.07 -0.04 3.95 3.78 1lqcA15 SER 31 HB3 0.01 0.08 0.10 -0.04 3.93 4.08 1lqcA15 ALA 32 H 0.01 0.16 0.18 -0.55 8.40 8.21 1lqcA15 ALA 32 HA 0.01 0.12 0.14 -0.75 4.34 3.85 1lqcA15 ALA 32 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1lqcA15 LYS 33 H 0.01 0.11 -0.02 -0.55 8.42 7.96 1lqcA15 LYS 33 HA 0.01 0.05 0.29 -0.75 4.32 3.91 1lqcA15 LYS 33 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1lqcA15 LYS 33 HB3 0.00 -0.01 0.07 -0.04 1.79 1.82 1lqcA15 LYS 33 HG2 0.00 0.03 0.00 -0.04 1.46 1.46 1lqcA15 LYS 33 HG3 0.01 0.03 -0.08 -0.04 1.46 1.37 1lqcA15 LYS 33 HD2 0.01 -0.05 0.09 -0.04 1.69 1.69 1lqcA15 LYS 33 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1lqcA15 LYS 33 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1lqcA15 LYS 33 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1lqcA15 THR 34 H 0.00 0.18 -0.41 -0.55 8.28 7.51 1lqcA15 THR 34 HA 0.01 0.03 0.13 -0.75 4.39 3.80 1lqcA15 THR 34 HB 0.00 0.20 0.12 -0.04 4.32 4.60 1lqcA15 THR 34 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 1lqcA15 ARG 35 H 0.00 0.35 -0.12 -0.55 8.46 8.14 1lqcA15 ARG 35 HA 0.00 -0.01 0.16 -0.75 4.34 3.74 1lqcA15 ARG 35 HB2 0.00 0.24 0.19 -0.04 1.90 2.29 1lqcA15 ARG 35 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1lqcA15 ARG 35 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.50 1lqcA15 ARG 35 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1lqcA15 ARG 35 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1lqcA15 ARG 35 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.14 1lqcA15 GLU 36 H 0.01 0.38 -0.18 -0.55 8.60 8.25 1lqcA15 GLU 36 HA 0.01 -0.01 0.03 -0.75 4.29 3.57 1lqcA15 GLU 36 HB2 0.01 0.22 0.22 -0.04 2.09 2.50 1lqcA15 GLU 36 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1lqcA15 GLU 36 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1lqcA15 GLU 36 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1lqcA15 LYS 37 H 0.02 0.43 -0.19 -0.55 8.42 8.12 1lqcA15 LYS 37 HA 0.03 -0.01 0.19 -0.75 4.32 3.78 1lqcA15 LYS 37 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1lqcA15 LYS 37 HB3 0.02 0.12 0.19 -0.04 1.79 2.08 1lqcA15 LYS 37 HG2 0.03 0.00 0.08 -0.04 1.46 1.54 1lqcA15 LYS 37 HG3 0.02 -0.05 0.08 -0.04 1.46 1.46 1lqcA15 LYS 37 HD2 0.01 0.23 0.08 -0.04 1.69 1.97 1lqcA15 LYS 37 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 1lqcA15 LYS 37 HE2 0.01 -0.09 -0.09 -0.04 2.99 2.77 1lqcA15 LYS 37 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1lqcA15 VAL 38 H 0.02 0.55 0.06 -0.55 8.24 8.32 1lqcA15 VAL 38 HA 0.02 -0.03 0.20 -0.75 4.13 3.57 1lqcA15 VAL 38 HB 0.01 0.23 0.19 -0.04 2.12 2.51 1lqcA15 VAL 38 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1lqcA15 VAL 38 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 1lqcA15 GLU 39 H 0.02 0.74 -0.08 -0.55 8.60 8.73 1lqcA15 GLU 39 HA 0.03 -0.01 0.18 -0.75 4.29 3.73 1lqcA15 GLU 39 HB2 0.02 0.17 0.11 -0.04 2.09 2.34 1lqcA15 GLU 39 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1lqcA15 GLU 39 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1lqcA15 GLU 39 HG3 0.01 0.19 -0.06 -0.04 2.34 2.45 1lqcA15 ALA 40 H 0.04 0.48 -0.16 -0.55 8.40 8.21 1lqcA15 ALA 40 HA 0.05 -0.04 0.10 -0.75 4.34 3.69 1lqcA15 ALA 40 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 1lqcA15 ALA 41 H 0.09 0.65 -0.01 -0.55 8.40 8.59 1lqcA15 ALA 41 HA 0.18 -0.05 0.12 -0.75 4.34 3.83 1lqcA15 ALA 41 HB3 0.11 0.00 0.11 -0.04 1.41 1.59 1lqcA15 MET 42 H 0.03 0.74 -0.11 -0.55 8.47 8.58 1lqcA15 MET 42 HA 0.06 -0.11 -0.05 -0.75 4.52 3.67 1lqcA15 MET 42 HB2 0.04 0.12 0.17 -0.04 2.15 2.44 1lqcA15 MET 42 HB3 0.09 0.19 0.03 -0.04 2.03 2.30 1lqcA15 MET 42 HG2 0.06 -0.12 0.00 -0.04 2.63 2.53 1lqcA15 MET 42 HG3 0.05 -0.06 -0.21 -0.04 2.56 2.30 1lqcA15 MET 42 HE3 0.08 -0.04 -0.07 -0.04 2.10 2.02 1lqcA15 ALA 43 H 0.02 0.55 -0.03 -0.55 8.40 8.39 1lqcA15 ALA 43 HA 0.01 -0.02 0.02 -0.75 4.34 3.59 1lqcA15 ALA 43 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1lqcA15 GLU 44 H 0.00 0.53 -0.04 -0.55 8.60 8.54 1lqcA15 GLU 44 HA 0.01 -0.04 0.12 -0.75 4.29 3.62 1lqcA15 GLU 44 HB2 -0.01 0.18 0.13 -0.04 2.09 2.34 1lqcA15 GLU 44 HB3 0.09 -0.08 0.05 -0.04 1.99 2.01 1lqcA15 GLU 44 HG2 0.08 0.03 0.06 -0.04 2.34 2.47 1lqcA15 GLU 44 HG3 0.20 -0.05 -0.03 -0.04 2.34 2.42 1lqcA15 LEU 45 H -0.14 0.62 -0.09 -0.55 8.37 8.21 1lqcA15 LEU 45 HA -0.13 -0.01 0.40 -0.75 4.35 3.86 1lqcA15 LEU 45 HB2 -0.14 0.18 -0.08 -0.04 1.64 1.56 1lqcA15 LEU 45 HB3 -0.09 -0.13 0.06 -0.04 1.64 1.44 1lqcA15 LEU 45 HG -0.79 -0.01 -0.06 -0.04 1.64 0.74 1lqcA15 LEU 45 HD13 -0.57 -0.05 -0.13 -0.04 0.93 0.14 1lqcA15 LEU 45 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.49 1lqcA15 ASN 46 H -0.02 0.46 -0.45 -0.55 8.53 7.97 1lqcA15 ASN 46 HA -0.01 0.19 0.17 -0.75 4.76 4.36 1lqcA15 ASN 46 HB2 -0.02 -0.10 0.21 -0.04 2.88 2.92 1lqcA15 ASN 46 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 1lqcA15 ASN 46 HD21 0.00 -0.10 -0.10 -0.04 7.03 6.79 1lqcA15 ASN 46 HD22 0.01 0.48 -0.12 -0.04 7.74 8.07 1lqcA15 TYR 47 H 0.06 0.71 -0.38 -0.55 8.29 8.13 1lqcA15 TYR 47 HA -0.04 -0.01 0.02 -0.75 4.56 3.78 1lqcA15 TYR 47 HB2 -0.07 0.05 -0.07 -0.04 3.06 2.93 1lqcA15 TYR 47 HB3 -0.06 -0.06 0.11 -0.04 2.98 2.93 1lqcA15 TYR 47 HD2 -0.04 -0.08 -0.02 -0.04 7.15 6.97 1lqcA15 TYR 47 HE2 -0.03 -0.12 -0.07 -0.04 6.85 6.59 1lqcA15 ILE 48 H -0.24 0.35 0.31 -0.55 8.25 8.12 1lqcA15 ILE 48 HA -0.16 0.06 0.44 -0.75 4.18 3.77 1lqcA15 ILE 48 HB -0.25 0.06 0.15 -0.04 1.89 1.81 1lqcA15 ILE 48 HG12 -0.12 0.00 0.00 -0.04 1.49 1.33 1lqcA15 ILE 48 HG13 -0.13 0.06 -0.04 -0.04 1.21 1.06 1lqcA15 ILE 48 HG23 -0.53 -0.03 -0.20 -0.04 0.93 0.14 1lqcA15 ILE 48 HD13 -0.10 -0.01 -0.31 -0.04 0.88 0.41 1lqcA15 PRO 49 HA 0.03 0.13 0.63 -0.51 4.44 4.73 1lqcA15 PRO 49 HB2 -0.02 -0.03 0.19 -0.04 2.28 2.38 1lqcA15 PRO 49 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1lqcA15 PRO 49 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.02 1lqcA15 PRO 49 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1lqcA15 PRO 49 HD2 -0.06 0.03 0.16 -0.04 3.68 3.78 1lqcA15 PRO 49 HD3 -0.06 0.23 0.21 -0.04 3.65 4.00 1lqcA15 ASN 50 H -0.09 0.75 -0.44 -0.55 8.53 8.20 1lqcA15 ASN 50 HA 0.01 0.04 0.09 -0.75 4.76 4.14 1lqcA15 ASN 50 HB2 -0.04 0.05 -0.27 -0.04 2.88 2.58 1lqcA15 ASN 50 HB3 -0.04 0.01 -0.20 -0.04 2.79 2.51 1lqcA15 ASN 50 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 1lqcA15 ASN 50 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 1lqcA15 ARG 51 H 0.01 0.19 -0.05 -0.55 8.46 8.05 1lqcA15 ARG 51 HA 0.06 0.30 0.84 -0.75 4.34 4.79 1lqcA15 ARG 51 HB2 0.03 -0.02 0.14 -0.04 1.90 2.01 1lqcA15 ARG 51 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 1lqcA15 ARG 51 HG2 0.05 -0.09 -0.01 -0.04 1.67 1.58 1lqcA15 ARG 51 HG3 0.18 0.11 0.05 -0.04 1.67 1.97 1lqcA15 ARG 51 HD2 0.05 -0.03 -0.15 -0.04 3.22 3.04 1lqcA15 ARG 51 HD3 0.10 0.01 -0.70 -0.04 3.22 2.58 1lqcA15 VAL 52 H -0.02 0.79 0.06 -0.55 8.24 8.52 1lqcA15 VAL 52 HA 0.00 0.10 0.19 -0.75 4.13 3.68 1lqcA15 VAL 52 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 1lqcA15 VAL 52 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1lqcA15 VAL 52 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 1lqcA15 ALA 53 H 0.01 0.14 -0.10 -0.55 8.40 7.90 1lqcA15 ALA 53 HA 0.02 -0.01 0.19 -0.75 4.34 3.79 1lqcA15 ALA 53 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1lqcA15 GLN 54 H 0.02 0.23 0.14 -0.55 8.47 8.31 1lqcA15 GLN 54 HA -0.00 0.14 0.57 -0.75 4.36 4.32 1lqcA15 GLN 54 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 1lqcA15 GLN 54 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1lqcA15 GLN 54 HG2 0.00 -0.02 -0.07 -0.04 2.40 2.27 1lqcA15 GLN 54 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 1lqcA15 GLN 54 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1lqcA15 GLN 54 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1lqcA15 GLN 55 H 0.02 0.13 -0.13 -0.55 8.47 7.96 1lqcA15 GLN 55 HA 0.02 0.16 0.37 -0.75 4.36 4.15 1lqcA15 GLN 55 HB2 0.03 -0.04 0.22 -0.04 2.15 2.32 1lqcA15 GLN 55 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1lqcA15 GLN 55 HG2 0.04 -0.00 0.06 -0.04 2.40 2.46 1lqcA15 GLN 55 HG3 0.03 0.11 0.01 -0.04 2.39 2.51 1lqcA15 GLN 55 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 1lqcA15 GLN 55 HE22 0.04 -0.00 0.08 -0.04 7.69 7.77 1lqcA15 LEU 56 H 0.01 0.62 -0.10 -0.55 8.37 8.36 1lqcA15 LEU 56 HA 0.01 0.15 0.48 -0.75 4.35 4.24 1lqcA15 LEU 56 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1lqcA15 LEU 56 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 1lqcA15 LEU 56 HG 0.01 0.13 -0.31 -0.04 1.64 1.43 1lqcA15 LEU 56 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1lqcA15 LEU 56 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84