============================================================================= 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 26.860 23.337 24.503 -99.200 -91.000 TYR 12 0.840 28.260 37.767 21.470 -99.200 -91.000 TYR 17 0.840 23.127 23.123 26.587 -99.200 -91.000 HIS 29 0.900 11.533 29.920 37.420 -99.200 -91.000 TYR 47 0.840 20.143 28.663 17.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lcdA1 MET 1 HA -0.00 -0.06 0.13 -0.75 4.52 3.83 1lcdA1 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1lcdA1 MET 1 HB3 -0.00 -0.01 0.09 -0.04 2.03 2.07 1lcdA1 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1lcdA1 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1lcdA1 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1lcdA1 LYS 2 H -0.00 0.16 -0.04 -0.55 8.42 7.98 1lcdA1 LYS 2 HA 0.00 0.19 0.86 -0.75 4.32 4.62 1lcdA1 LYS 2 HB2 -0.00 0.02 -0.10 -0.04 1.87 1.75 1lcdA1 LYS 2 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.69 1lcdA1 LYS 2 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1lcdA1 LYS 2 HG3 -0.00 0.10 -0.05 -0.04 1.46 1.47 1lcdA1 LYS 2 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1lcdA1 LYS 2 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1lcdA1 LYS 2 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1lcdA1 LYS 2 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1lcdA1 PRO 3 HA -0.00 -0.03 0.57 -0.51 4.44 4.46 1lcdA1 PRO 3 HB2 0.02 0.06 0.11 -0.04 2.28 2.44 1lcdA1 PRO 3 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1lcdA1 PRO 3 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1lcdA1 PRO 3 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1lcdA1 PRO 3 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1lcdA1 PRO 3 HD3 -0.00 0.16 -0.13 -0.04 3.65 3.64 1lcdA1 VAL 4 H 0.01 0.16 0.21 -0.55 8.24 8.07 1lcdA1 VAL 4 HA 0.07 0.05 0.78 -0.75 4.13 4.28 1lcdA1 VAL 4 HB 0.07 -0.14 0.25 -0.04 2.12 2.26 1lcdA1 VAL 4 HG13 0.12 0.01 -0.02 -0.04 0.97 1.04 1lcdA1 VAL 4 HG23 0.00 0.03 0.09 -0.04 0.95 1.04 1lcdA1 THR 5 H 0.13 0.23 0.12 -0.55 8.28 8.21 1lcdA1 THR 5 HA 0.25 0.13 0.67 -0.75 4.39 4.68 1lcdA1 THR 5 HB 0.29 -0.15 0.05 -0.04 4.32 4.47 1lcdA1 THR 5 HG23 0.16 0.08 -0.03 -0.04 1.22 1.38 1lcdA1 LEU 6 H 0.20 0.17 0.10 -0.55 8.37 8.29 1lcdA1 LEU 6 HA -0.14 0.15 0.18 -0.75 4.35 3.79 1lcdA1 LEU 6 HB2 0.01 -0.04 0.15 -0.04 1.64 1.71 1lcdA1 LEU 6 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 1lcdA1 LEU 6 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 1lcdA1 LEU 6 HD13 -0.16 0.02 0.01 -0.04 0.93 0.76 1lcdA1 LEU 6 HD23 -0.33 0.02 -0.14 -0.04 0.89 0.40 1lcdA1 TYR 7 H 0.17 0.09 -0.10 -0.55 8.29 7.90 1lcdA1 TYR 7 HA 0.04 0.01 0.42 -0.75 4.56 4.27 1lcdA1 TYR 7 HB2 0.02 -0.01 0.01 -0.04 3.06 3.03 1lcdA1 TYR 7 HB3 -0.04 0.07 -0.07 -0.04 2.98 2.90 1lcdA1 TYR 7 HD2 -0.14 -0.02 0.04 -0.04 7.15 6.98 1lcdA1 TYR 7 HE2 -0.31 0.03 0.02 -0.04 6.85 6.54 1lcdA1 ASP 8 H 0.19 0.14 -0.28 -0.55 8.40 7.90 1lcdA1 ASP 8 HA 0.07 0.05 0.38 -0.75 4.63 4.37 1lcdA1 ASP 8 HB2 0.09 0.05 0.24 -0.04 2.71 3.05 1lcdA1 ASP 8 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 1lcdA1 VAL 9 H 0.05 0.34 -0.13 -0.55 8.24 7.96 1lcdA1 VAL 9 HA -0.00 0.04 0.08 -0.75 4.13 3.49 1lcdA1 VAL 9 HB -0.06 0.00 -0.13 -0.04 2.12 1.89 1lcdA1 VAL 9 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.69 1lcdA1 VAL 9 HG23 -0.21 0.07 -0.10 -0.04 0.95 0.67 1lcdA1 ALA 10 H 0.05 0.53 -0.17 -0.55 8.40 8.27 1lcdA1 ALA 10 HA 0.05 -0.04 0.42 -0.75 4.34 4.02 1lcdA1 ALA 10 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1lcdA1 GLU 11 H 0.10 0.64 0.12 -0.55 8.60 8.91 1lcdA1 GLU 11 HA 0.06 -0.07 0.39 -0.75 4.29 3.92 1lcdA1 GLU 11 HB2 0.08 0.23 0.28 -0.04 2.09 2.64 1lcdA1 GLU 11 HB3 0.09 -0.00 0.10 -0.04 1.99 2.14 1lcdA1 GLU 11 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 1lcdA1 GLU 11 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1lcdA1 TYR 12 H 0.19 0.57 -0.11 -0.55 8.29 8.39 1lcdA1 TYR 12 HA 0.01 -0.01 0.18 -0.75 4.56 4.00 1lcdA1 TYR 12 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1lcdA1 TYR 12 HB3 0.02 0.05 0.02 -0.04 2.98 3.03 1lcdA1 TYR 12 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 1lcdA1 TYR 12 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1lcdA1 ALA 13 H 0.18 0.45 -0.09 -0.55 8.40 8.40 1lcdA1 ALA 13 HA 0.03 0.08 0.65 -0.75 4.34 4.34 1lcdA1 ALA 13 HB3 0.08 -0.03 -0.06 -0.04 1.41 1.36 1lcdA1 GLY 14 H 0.06 0.38 -0.38 -0.55 8.43 7.95 1lcdA1 GLY 14 HA2 0.02 0.08 0.31 -0.51 4.01 3.92 1lcdA1 GLY 14 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 1lcdA1 VAL 15 H 0.04 0.55 -0.03 -0.55 8.24 8.26 1lcdA1 VAL 15 HA 0.03 0.04 0.59 -0.75 4.13 4.03 1lcdA1 VAL 15 HB 0.02 -0.14 0.05 -0.04 2.12 2.01 1lcdA1 VAL 15 HG13 0.02 0.05 -0.17 -0.04 0.97 0.83 1lcdA1 VAL 15 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.73 1lcdA1 SER 16 H 0.03 0.12 0.13 -0.55 8.46 8.20 1lcdA1 SER 16 HA 0.07 0.12 0.50 -0.75 4.49 4.43 1lcdA1 SER 16 HB2 0.04 0.15 0.15 -0.04 3.95 4.25 1lcdA1 SER 16 HB3 0.04 -0.10 0.22 -0.04 3.93 4.05 1lcdA1 TYR 17 H 0.16 0.26 0.16 -0.55 8.29 8.32 1lcdA1 TYR 17 HA -0.08 0.09 0.43 -0.75 4.56 4.24 1lcdA1 TYR 17 HB2 0.00 0.08 0.17 -0.04 3.06 3.27 1lcdA1 TYR 17 HB3 -0.04 -0.07 0.12 -0.04 2.98 2.95 1lcdA1 TYR 17 HD2 -0.18 -0.01 -0.03 -0.04 7.15 6.88 1lcdA1 TYR 17 HE2 -0.50 -0.04 0.00 -0.04 6.85 6.27 1lcdA1 GLN 18 H 0.11 0.09 -0.20 -0.55 8.47 7.92 1lcdA1 GLN 18 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1lcdA1 GLN 18 HE22 -0.15 0.02 -0.06 -0.04 7.69 7.46 1lcdA1 GLN 18 HA -0.11 0.11 0.40 -0.75 4.36 4.02 1lcdA1 GLN 18 HB2 0.04 -0.06 0.10 -0.04 2.15 2.18 1lcdA1 GLN 18 HB3 0.00 0.09 0.03 -0.04 2.02 2.10 1lcdA1 GLN 18 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 1lcdA1 GLN 18 HG3 -0.04 0.09 -0.00 -0.04 2.39 2.40 1lcdA1 THR 19 H 0.02 -0.01 -0.07 -0.55 8.28 7.67 1lcdA1 THR 19 HA 0.01 0.13 0.25 -0.75 4.39 4.02 1lcdA1 THR 19 HB 0.02 0.10 0.13 -0.04 4.32 4.53 1lcdA1 THR 19 HG23 0.01 0.03 0.04 -0.04 1.22 1.27 1lcdA1 VAL 20 H -0.01 0.38 -0.50 -0.55 8.24 7.56 1lcdA1 VAL 20 HA -0.05 0.04 0.16 -0.75 4.13 3.52 1lcdA1 VAL 20 HB -0.01 0.05 0.07 -0.04 2.12 2.19 1lcdA1 VAL 20 HG13 -0.12 -0.00 -0.11 -0.04 0.97 0.70 1lcdA1 VAL 20 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 1lcdA1 SER 21 H -0.12 0.75 0.15 -0.55 8.46 8.70 1lcdA1 SER 21 HA -0.13 -0.04 0.48 -0.75 4.49 4.05 1lcdA1 SER 21 HB2 -0.29 -0.04 0.10 -0.04 3.95 3.68 1lcdA1 SER 21 HB3 -0.16 -0.01 0.19 -0.04 3.93 3.91 1lcdA1 ARG 22 H -0.05 0.63 -0.28 -0.55 8.46 8.21 1lcdA1 ARG 22 HA -0.03 0.36 0.17 -0.75 4.34 4.07 1lcdA1 ARG 22 HB2 -0.01 0.14 0.10 -0.04 1.90 2.08 1lcdA1 ARG 22 HB3 -0.01 -0.28 -0.00 -0.04 1.80 1.46 1lcdA1 ARG 22 HG2 -0.02 0.26 -0.05 -0.04 1.67 1.81 1lcdA1 ARG 22 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 1lcdA1 ARG 22 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 1lcdA1 ARG 22 HD3 0.01 -0.08 0.11 -0.04 3.22 3.22 1lcdA1 VAL 23 H -0.04 0.37 -0.07 -0.55 8.24 7.96 1lcdA1 VAL 23 HA -0.02 -0.05 0.34 -0.75 4.13 3.64 1lcdA1 VAL 23 HB -0.06 0.30 0.17 -0.04 2.12 2.49 1lcdA1 VAL 23 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 1lcdA1 VAL 23 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 1lcdA1 VAL 24 H -0.06 0.25 -0.54 -0.55 8.24 7.34 1lcdA1 VAL 24 HA -0.01 0.05 0.60 -0.75 4.13 4.02 1lcdA1 VAL 24 HB -0.06 0.10 0.20 -0.04 2.12 2.32 1lcdA1 VAL 24 HG13 0.03 -0.04 -0.02 -0.04 0.97 0.90 1lcdA1 VAL 24 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 1lcdA1 ASN 25 H -0.04 0.82 0.24 -0.55 8.53 9.01 1lcdA1 ASN 25 HD21 -0.01 -0.08 -0.17 -0.04 7.03 6.73 1lcdA1 ASN 25 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1lcdA1 ASN 25 HA -0.02 0.04 0.71 -0.75 4.76 4.74 1lcdA1 ASN 25 HB2 -0.03 -0.04 -0.08 -0.04 2.88 2.69 1lcdA1 ASN 25 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 1lcdA1 GLN 26 H -0.02 0.12 0.15 -0.55 8.47 8.18 1lcdA1 GLN 26 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1lcdA1 GLN 26 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1lcdA1 GLN 26 HA -0.01 0.01 0.29 -0.75 4.36 3.90 1lcdA1 GLN 26 HB2 -0.02 -0.06 -0.17 -0.04 2.15 1.86 1lcdA1 GLN 26 HB3 -0.02 0.17 -0.00 -0.04 2.02 2.12 1lcdA1 GLN 26 HG2 -0.01 0.02 0.07 -0.04 2.40 2.44 1lcdA1 GLN 26 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 1lcdA1 ALA 27 H -0.01 0.02 -0.12 -0.55 8.40 7.74 1lcdA1 ALA 27 HA -0.01 -0.02 0.29 -0.75 4.34 3.85 1lcdA1 ALA 27 HB3 -0.01 0.07 -0.08 -0.04 1.41 1.35 1lcdA1 SER 28 H 0.00 0.20 0.11 -0.55 8.46 8.23 1lcdA1 SER 28 HA -0.05 -0.01 0.38 -0.75 4.49 4.05 1lcdA1 SER 28 HB2 -0.03 -0.08 0.03 -0.04 3.95 3.82 1lcdA1 SER 28 HB3 -0.02 0.16 0.05 -0.04 3.93 4.08 1lcdA1 HIS 29 H -0.17 0.12 0.11 -0.55 8.41 7.93 1lcdA1 HIS 29 HA -0.00 -0.04 0.27 -0.75 4.63 4.10 1lcdA1 HIS 29 HB2 -0.01 0.16 -0.08 -0.04 3.26 3.29 1lcdA1 HIS 29 HB3 -0.00 -0.03 0.16 -0.04 3.20 3.28 1lcdA1 HIS 29 HD2 -0.01 0.04 -0.10 -0.04 6.97 6.86 1lcdA1 HIS 29 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 1lcdA1 VAL 30 H 0.01 0.17 -0.02 -0.55 8.24 7.85 1lcdA1 VAL 30 HA 0.03 0.02 0.77 -0.75 4.13 4.20 1lcdA1 VAL 30 HB 0.02 0.08 -0.49 -0.04 2.12 1.69 1lcdA1 VAL 30 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 1lcdA1 VAL 30 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1lcdA1 SER 31 H 0.02 0.16 0.18 -0.55 8.46 8.27 1lcdA1 SER 31 HA 0.01 0.18 0.70 -0.75 4.49 4.63 1lcdA1 SER 31 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 1lcdA1 SER 31 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 1lcdA1 ALA 32 H 0.01 0.15 0.15 -0.55 8.40 8.16 1lcdA1 ALA 32 HA 0.00 0.12 0.35 -0.75 4.34 4.05 1lcdA1 ALA 32 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1lcdA1 LYS 33 H 0.01 0.06 -0.03 -0.55 8.42 7.91 1lcdA1 LYS 33 HA 0.00 0.10 0.23 -0.75 4.32 3.90 1lcdA1 LYS 33 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 1lcdA1 LYS 33 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1lcdA1 LYS 33 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 1lcdA1 LYS 33 HG3 0.00 0.05 -0.02 -0.04 1.46 1.44 1lcdA1 LYS 33 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1lcdA1 LYS 33 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1lcdA1 LYS 33 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1lcdA1 LYS 33 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1lcdA1 THR 34 H 0.01 0.01 -0.12 -0.55 8.28 7.64 1lcdA1 THR 34 HA 0.01 0.14 0.37 -0.75 4.39 4.16 1lcdA1 THR 34 HB 0.01 0.03 0.01 -0.04 4.32 4.33 1lcdA1 THR 34 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 1lcdA1 ARG 35 H 0.01 0.49 -0.09 -0.55 8.46 8.31 1lcdA1 ARG 35 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1lcdA1 ARG 35 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.81 1lcdA1 ARG 35 HB3 0.00 0.11 0.08 -0.04 1.80 1.95 1lcdA1 ARG 35 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 1lcdA1 ARG 35 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1lcdA1 ARG 35 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.12 1lcdA1 ARG 35 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1lcdA1 GLU 36 H 0.01 0.52 -0.08 -0.55 8.60 8.50 1lcdA1 GLU 36 HA 0.01 -0.01 0.48 -0.75 4.29 4.02 1lcdA1 GLU 36 HB2 0.01 -0.03 0.10 -0.04 2.09 2.12 1lcdA1 GLU 36 HB3 0.01 0.35 0.25 -0.04 1.99 2.56 1lcdA1 GLU 36 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1lcdA1 GLU 36 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 1lcdA1 LYS 37 H 0.01 0.42 -0.08 -0.55 8.42 8.22 1lcdA1 LYS 37 HA 0.02 -0.01 0.34 -0.75 4.32 3.92 1lcdA1 LYS 37 HB2 0.01 0.15 0.31 -0.04 1.87 2.30 1lcdA1 LYS 37 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1lcdA1 LYS 37 HG2 0.00 -0.03 0.06 -0.04 1.46 1.46 1lcdA1 LYS 37 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 1lcdA1 LYS 37 HD2 -0.01 0.30 0.09 -0.04 1.69 2.03 1lcdA1 LYS 37 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.65 1lcdA1 LYS 37 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1lcdA1 LYS 37 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1lcdA1 VAL 38 H 0.02 0.59 -0.04 -0.55 8.24 8.26 1lcdA1 VAL 38 HA 0.03 0.03 0.28 -0.75 4.13 3.71 1lcdA1 VAL 38 HB -0.00 0.06 0.04 -0.04 2.12 2.17 1lcdA1 VAL 38 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1lcdA1 VAL 38 HG23 0.01 0.07 -0.09 -0.04 0.95 0.89 1lcdA1 GLU 39 H 0.01 0.53 -0.14 -0.55 8.60 8.45 1lcdA1 GLU 39 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1lcdA1 GLU 39 HB2 0.01 0.10 0.21 -0.04 2.09 2.38 1lcdA1 GLU 39 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 1lcdA1 GLU 39 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1lcdA1 GLU 39 HG3 0.00 0.11 0.07 -0.04 2.34 2.48 1lcdA1 ALA 40 H 0.03 0.60 -0.07 -0.55 8.40 8.42 1lcdA1 ALA 40 HA 0.05 -0.04 0.26 -0.75 4.34 3.85 1lcdA1 ALA 40 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1lcdA1 ALA 41 H 0.09 0.72 -0.04 -0.55 8.40 8.62 1lcdA1 ALA 41 HA 0.21 -0.04 0.52 -0.75 4.34 4.28 1lcdA1 ALA 41 HB3 0.11 0.01 0.15 -0.04 1.41 1.63 1lcdA1 MET 42 H 0.02 0.75 0.04 -0.55 8.47 8.73 1lcdA1 MET 42 HA 0.03 -0.01 0.20 -0.75 4.52 3.98 1lcdA1 MET 42 HB2 0.02 0.15 0.09 -0.04 2.15 2.36 1lcdA1 MET 42 HB3 0.05 -0.02 -0.06 -0.04 2.03 1.95 1lcdA1 MET 42 HG2 -0.04 0.11 -0.01 -0.04 2.63 2.65 1lcdA1 MET 42 HG3 -0.02 -0.06 -0.06 -0.04 2.56 2.38 1lcdA1 MET 42 HE3 -0.37 -0.03 -0.12 -0.04 2.10 1.54 1lcdA1 ALA 43 H 0.04 0.14 -0.87 -0.55 8.40 7.16 1lcdA1 ALA 43 HA 0.03 0.07 0.60 -0.75 4.34 4.28 1lcdA1 ALA 43 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1lcdA1 GLU 44 H 0.06 0.41 0.11 -0.55 8.60 8.63 1lcdA1 GLU 44 HA 0.02 -0.04 0.30 -0.75 4.29 3.82 1lcdA1 GLU 44 HB2 0.17 0.16 0.21 -0.04 2.09 2.59 1lcdA1 GLU 44 HB3 0.08 -0.06 0.06 -0.04 1.99 2.03 1lcdA1 GLU 44 HG2 0.16 -0.03 0.04 -0.04 2.34 2.47 1lcdA1 GLU 44 HG3 0.08 -0.04 0.07 -0.04 2.34 2.41 1lcdA1 LEU 45 H -0.09 0.70 -0.20 -0.55 8.37 8.24 1lcdA1 LEU 45 HA -0.08 0.08 0.82 -0.75 4.35 4.41 1lcdA1 LEU 45 HB2 -0.12 0.13 0.05 -0.04 1.64 1.66 1lcdA1 LEU 45 HB3 -0.07 -0.17 0.04 -0.04 1.64 1.40 1lcdA1 LEU 45 HG -0.64 -0.00 -0.16 -0.04 1.64 0.79 1lcdA1 LEU 45 HD13 -0.37 -0.04 -0.15 -0.04 0.93 0.33 1lcdA1 LEU 45 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.62 1lcdA1 ASN 46 H -0.01 0.25 -0.12 -0.55 8.53 8.11 1lcdA1 ASN 46 HD21 -0.01 0.04 0.12 -0.04 7.03 7.14 1lcdA1 ASN 46 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1lcdA1 ASN 46 HA 0.03 0.19 0.54 -0.75 4.76 4.76 1lcdA1 ASN 46 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 1lcdA1 ASN 46 HB3 -0.00 0.02 0.14 -0.04 2.79 2.92 1lcdA1 TYR 47 H 0.10 -0.04 -0.63 -0.55 8.29 7.16 1lcdA1 TYR 47 HA -0.01 -0.16 0.34 -0.75 4.56 3.98 1lcdA1 TYR 47 HB2 -0.01 0.02 -0.08 -0.04 3.06 2.95 1lcdA1 TYR 47 HB3 -0.01 0.20 0.04 -0.04 2.98 3.17 1lcdA1 TYR 47 HD2 0.00 0.04 -0.24 -0.04 7.15 6.91 1lcdA1 TYR 47 HE2 0.01 -0.12 -0.15 -0.04 6.85 6.54 1lcdA1 ILE 48 H -0.36 0.39 0.13 -0.55 8.25 7.86 1lcdA1 ILE 48 HA -0.35 0.32 0.96 -0.75 4.18 4.35 1lcdA1 ILE 48 HB -0.15 -0.13 0.09 -0.04 1.89 1.66 1lcdA1 ILE 48 HG12 -0.07 0.02 -0.07 -0.04 1.49 1.33 1lcdA1 ILE 48 HG13 -0.10 0.13 -0.44 -0.04 1.21 0.75 1lcdA1 ILE 48 HG23 -0.12 0.05 -0.05 -0.04 0.93 0.78 1lcdA1 ILE 48 HD13 -0.05 -0.00 0.07 -0.04 0.88 0.86 1lcdA1 PRO 49 HA -0.19 -0.07 0.50 -0.51 4.44 4.18 1lcdA1 PRO 49 HB2 -0.08 0.03 0.11 -0.04 2.28 2.30 1lcdA1 PRO 49 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1lcdA1 PRO 49 HG2 -0.08 0.06 0.09 -0.04 2.03 2.07 1lcdA1 PRO 49 HG3 -0.10 0.06 0.05 -0.04 2.03 2.00 1lcdA1 PRO 49 HD2 -0.21 0.10 0.23 -0.04 3.68 3.75 1lcdA1 PRO 49 HD3 -0.47 0.39 0.15 -0.04 3.65 3.68 1lcdA1 ASN 50 H -0.01 0.10 0.24 -0.55 8.53 8.31 1lcdA1 ASN 50 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1lcdA1 ASN 50 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 1lcdA1 ASN 50 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 1lcdA1 ASN 50 HB2 -0.02 0.17 -0.15 -0.04 2.88 2.84 1lcdA1 ASN 50 HB3 -0.00 0.00 0.14 -0.04 2.79 2.89 1lcdA1 ARG 51 H -0.08 0.36 -0.80 -0.55 8.46 7.39 1lcdA1 ARG 51 HA 0.00 0.18 0.45 -0.75 4.34 4.22 1lcdA1 ARG 51 HB2 -0.08 0.11 -0.01 -0.04 1.90 1.88 1lcdA1 ARG 51 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 1lcdA1 ARG 51 HG2 -0.05 0.09 -0.22 -0.04 1.67 1.45 1lcdA1 ARG 51 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.53 1lcdA1 ARG 51 HD2 -0.01 0.29 0.14 -0.04 3.22 3.60 1lcdA1 ARG 51 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10