============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 28 1.000 -2.859 -0.009 -4.418 -99.200 -91.000 PHE 50 1.000 3.329 3.795 7.529 -99.200 -91.000 TYR 71 0.840 9.154 8.065 -1.263 -99.200 -91.000 HIS 75 0.900 1.521 4.445 2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acpA2 SER 1 HA 0.02 0.05 0.14 -0.75 4.49 3.95 1acpA2 SER 1 HB2 0.01 0.04 -0.12 -0.04 3.95 3.84 1acpA2 SER 1 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 1acpA2 THR 2 H 0.00 0.13 0.03 -0.55 8.28 7.89 1acpA2 THR 2 HA 0.00 -0.13 0.26 -0.75 4.39 3.76 1acpA2 THR 2 HB 0.04 0.17 0.13 -0.04 4.32 4.62 1acpA2 THR 2 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 1acpA2 ILE 3 H -0.02 0.00 -0.18 -0.55 8.25 7.50 1acpA2 ILE 3 HA 0.02 -0.02 0.26 -0.75 4.18 3.69 1acpA2 ILE 3 HB 0.22 -0.13 0.13 -0.04 1.89 2.07 1acpA2 ILE 3 HG12 0.04 -0.26 -0.05 -0.04 1.49 1.19 1acpA2 ILE 3 HG13 0.07 0.04 -0.11 -0.04 1.21 1.17 1acpA2 ILE 3 HG23 0.20 0.12 0.14 -0.04 0.93 1.35 1acpA2 ILE 3 HD13 0.05 0.02 -0.50 -0.04 0.88 0.41 1acpA2 GLU 4 H -0.17 0.24 0.06 -0.55 8.60 8.18 1acpA2 GLU 4 HA -0.06 0.13 -0.31 -0.75 4.29 3.29 1acpA2 GLU 4 HB2 -0.10 0.06 0.19 -0.04 2.09 2.20 1acpA2 GLU 4 HB3 -0.06 0.11 0.13 -0.04 1.99 2.13 1acpA2 GLU 4 HG2 -0.03 0.08 -0.05 -0.04 2.34 2.30 1acpA2 GLU 4 HG3 -0.05 -0.19 0.12 -0.04 2.34 2.18 1acpA2 GLU 5 H -0.12 0.30 0.26 -0.55 8.60 8.49 1acpA2 GLU 5 HA -0.06 0.20 0.51 -0.75 4.29 4.19 1acpA2 GLU 5 HB2 -0.15 0.12 -0.01 -0.04 2.09 2.01 1acpA2 GLU 5 HB3 -0.15 -0.12 0.11 -0.04 1.99 1.78 1acpA2 GLU 5 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1acpA2 GLU 5 HG3 -0.03 0.05 0.04 -0.04 2.34 2.36 1acpA2 ARG 6 H 0.02 0.16 0.12 -0.55 8.46 8.21 1acpA2 ARG 6 HA 0.03 0.15 0.57 -0.75 4.34 4.34 1acpA2 ARG 6 HB2 0.17 0.06 0.07 -0.04 1.90 2.16 1acpA2 ARG 6 HB3 0.04 0.01 0.06 -0.04 1.80 1.88 1acpA2 ARG 6 HG2 0.18 -0.03 0.01 -0.04 1.67 1.80 1acpA2 ARG 6 HG3 0.11 -0.04 -0.36 -0.04 1.67 1.34 1acpA2 ARG 6 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.12 1acpA2 ARG 6 HD3 0.03 0.07 0.08 -0.04 3.22 3.36 1acpA2 VAL 7 H -0.00 0.13 -0.21 -0.55 8.24 7.61 1acpA2 VAL 7 HA 0.01 0.08 0.16 -0.75 4.13 3.63 1acpA2 VAL 7 HB 0.01 0.22 -0.08 -0.04 2.12 2.23 1acpA2 VAL 7 HG13 -0.02 -0.06 -0.28 -0.04 0.97 0.57 1acpA2 VAL 7 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 1acpA2 LYS 8 H -0.01 0.25 -0.32 -0.55 8.42 7.78 1acpA2 LYS 8 HA 0.00 0.09 -0.04 -0.75 4.32 3.62 1acpA2 LYS 8 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1acpA2 LYS 8 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1acpA2 LYS 8 HG2 -0.00 0.04 -0.17 -0.04 1.46 1.29 1acpA2 LYS 8 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 1acpA2 LYS 8 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1acpA2 LYS 8 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1acpA2 LYS 8 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1acpA2 LYS 8 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1acpA2 LYS 9 H 0.00 0.45 0.11 -0.55 8.42 8.42 1acpA2 LYS 9 HA 0.01 0.15 0.10 -0.75 4.32 3.83 1acpA2 LYS 9 HB2 0.00 -0.11 0.13 -0.04 1.87 1.86 1acpA2 LYS 9 HB3 0.00 0.11 0.07 -0.04 1.79 1.93 1acpA2 LYS 9 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 1acpA2 LYS 9 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1acpA2 LYS 9 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1acpA2 LYS 9 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 1acpA2 LYS 9 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1acpA2 LYS 9 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1acpA2 ILE 10 H 0.01 0.73 -0.58 -0.55 8.25 7.85 1acpA2 ILE 10 HA -0.00 0.13 0.58 -0.75 4.18 4.13 1acpA2 ILE 10 HB 0.00 0.12 0.14 -0.04 1.89 2.11 1acpA2 ILE 10 HG12 -0.01 -0.13 0.09 -0.04 1.49 1.40 1acpA2 ILE 10 HG13 -0.02 0.22 0.03 -0.04 1.21 1.40 1acpA2 ILE 10 HG23 0.00 0.05 0.11 -0.04 0.93 1.04 1acpA2 ILE 10 HD13 -0.01 -0.01 0.10 -0.04 0.88 0.92 1acpA2 ILE 11 H 0.00 0.15 -0.12 -0.55 8.25 7.74 1acpA2 ILE 11 HA 0.01 0.02 0.29 -0.75 4.18 3.75 1acpA2 ILE 11 HB 0.00 -0.02 0.21 -0.04 1.89 2.05 1acpA2 ILE 11 HG12 -0.02 0.31 -0.03 -0.04 1.49 1.71 1acpA2 ILE 11 HG13 -0.04 -0.14 0.19 -0.04 1.21 1.18 1acpA2 ILE 11 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 1acpA2 ILE 11 HD13 -0.02 -0.03 0.07 -0.04 0.88 0.86 1acpA2 GLY 12 H 0.01 0.33 -1.30 -0.55 8.43 6.92 1acpA2 GLY 12 HA2 0.02 0.24 0.62 -0.51 4.01 4.38 1acpA2 GLY 12 HA3 0.01 -0.12 -0.09 -0.51 4.01 3.30 1acpA2 GLU 13 H 0.01 0.71 0.21 -0.55 8.60 8.98 1acpA2 GLU 13 HA 0.01 0.18 0.67 -0.75 4.29 4.39 1acpA2 GLU 13 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 1acpA2 GLU 13 HB3 0.00 -0.06 0.24 -0.04 1.99 2.13 1acpA2 GLU 13 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1acpA2 GLU 13 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 1acpA2 GLN 14 H 0.01 0.04 0.11 -0.55 8.47 8.08 1acpA2 GLN 14 HA 0.01 -0.02 0.27 -0.75 4.36 3.87 1acpA2 GLN 14 HE21 0.00 -0.06 0.18 -0.04 6.97 7.05 1acpA2 GLN 14 HE22 0.00 0.45 0.42 -0.04 7.69 8.52 1acpA2 GLN 14 HB2 0.01 -0.19 -0.15 -0.04 2.15 1.78 1acpA2 GLN 14 HB3 0.01 -0.22 0.05 -0.04 2.02 1.82 1acpA2 GLN 14 HG2 -0.00 0.56 0.34 -0.04 2.40 3.26 1acpA2 GLN 14 HG3 -0.00 -0.10 0.15 -0.04 2.39 2.40 1acpA2 LEU 15 H 0.02 0.08 -0.06 -0.55 8.37 7.86 1acpA2 LEU 15 HA 0.05 -0.09 0.20 -0.75 4.35 3.76 1acpA2 LEU 15 HG 0.02 -0.08 -1.14 -0.04 1.64 0.40 1acpA2 LEU 15 HB2 0.05 -0.05 0.03 -0.04 1.64 1.63 1acpA2 LEU 15 HB3 0.04 -0.02 -0.32 -0.04 1.64 1.30 1acpA2 LEU 15 HD13 0.02 0.08 -0.11 -0.04 0.93 0.88 1acpA2 LEU 15 HD23 0.03 0.07 -0.10 -0.04 0.89 0.85 1acpA2 GLY 16 H 0.03 -0.03 -0.40 -0.55 8.43 7.48 1acpA2 GLY 16 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1acpA2 GLY 16 HA3 0.03 0.00 0.45 -0.51 4.01 3.98 1acpA2 VAL 17 H 0.02 0.08 0.05 -0.55 8.24 7.84 1acpA2 VAL 17 HA 0.01 0.32 0.76 -0.75 4.13 4.48 1acpA2 VAL 17 HB 0.01 -0.06 0.17 -0.04 2.12 2.21 1acpA2 VAL 17 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1acpA2 VAL 17 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1acpA2 LYS 18 H 0.02 0.45 -0.57 -0.55 8.42 7.76 1acpA2 LYS 18 HA 0.01 -0.04 0.44 -0.75 4.32 3.98 1acpA2 LYS 18 HB2 0.02 0.31 0.15 -0.04 1.87 2.30 1acpA2 LYS 18 HB3 0.02 -0.25 0.04 -0.04 1.79 1.55 1acpA2 LYS 18 HG2 0.03 0.17 0.05 -0.04 1.46 1.66 1acpA2 LYS 18 HG3 0.02 -0.15 0.04 -0.04 1.46 1.33 1acpA2 LYS 18 HD2 0.03 0.21 0.14 -0.04 1.69 2.03 1acpA2 LYS 18 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 1acpA2 LYS 18 HE2 0.02 0.00 -0.05 -0.04 2.99 2.91 1acpA2 LYS 18 HE3 0.02 -0.04 -0.32 -0.04 2.99 2.61 1acpA2 GLN 19 H 0.01 0.30 0.33 -0.55 8.47 8.56 1acpA2 GLN 19 HA 0.01 -0.09 -0.25 -0.75 4.36 3.28 1acpA2 GLN 19 HE21 0.01 -0.02 0.00 -0.04 6.97 6.91 1acpA2 GLN 19 HE22 0.00 0.03 -0.08 -0.04 7.69 7.60 1acpA2 GLN 19 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 1acpA2 GLN 19 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1acpA2 GLN 19 HG2 0.01 0.02 0.11 -0.04 2.40 2.50 1acpA2 GLN 19 HG3 0.00 -0.00 0.02 -0.04 2.39 2.38 1acpA2 GLU 20 H 0.01 0.25 0.63 -0.55 8.60 8.95 1acpA2 GLU 20 HA 0.01 0.07 0.32 -0.75 4.29 3.94 1acpA2 GLU 20 HB2 0.01 0.02 0.19 -0.04 2.09 2.26 1acpA2 GLU 20 HB3 0.01 -0.06 0.14 -0.04 1.99 2.03 1acpA2 GLU 20 HG2 0.00 -0.03 -0.27 -0.04 2.34 2.00 1acpA2 GLU 20 HG3 0.01 0.10 0.20 -0.04 2.34 2.61 1acpA2 GLU 21 H 0.01 0.38 -0.41 -0.55 8.60 8.04 1acpA2 GLU 21 HA 0.02 0.00 0.22 -0.75 4.29 3.78 1acpA2 GLU 21 HB2 0.02 -0.03 -0.14 -0.04 2.09 1.90 1acpA2 GLU 21 HB3 0.01 0.20 0.31 -0.04 1.99 2.48 1acpA2 GLU 21 HG2 0.02 0.03 -0.18 -0.04 2.34 2.18 1acpA2 GLU 21 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.24 1acpA2 VAL 22 H 0.01 -0.06 -0.05 -0.55 8.24 7.59 1acpA2 VAL 22 HA 0.00 0.16 0.42 -0.75 4.13 3.95 1acpA2 VAL 22 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1acpA2 VAL 22 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 1acpA2 VAL 22 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1acpA2 THR 23 H -0.01 0.06 0.08 -0.55 8.28 7.86 1acpA2 THR 23 HA -0.01 0.32 0.00 -0.75 4.39 3.95 1acpA2 THR 23 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 1acpA2 THR 23 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 1acpA2 ASN 24 H -0.03 0.28 0.06 -0.55 8.53 8.28 1acpA2 ASN 24 HA -0.11 -0.05 0.46 -0.75 4.76 4.31 1acpA2 ASN 24 HD21 -0.06 -0.01 -0.00 -0.04 7.03 6.92 1acpA2 ASN 24 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1acpA2 ASN 24 HB2 -0.09 0.02 0.05 -0.04 2.88 2.82 1acpA2 ASN 24 HB3 -0.05 -0.05 -0.13 -0.04 2.79 2.52 1acpA2 ASN 25 H -0.05 0.19 -0.70 -0.55 8.53 7.43 1acpA2 ASN 25 HA -0.06 0.21 0.60 -0.75 4.76 4.75 1acpA2 ASN 25 HD21 -0.02 0.00 0.06 -0.04 7.03 7.04 1acpA2 ASN 25 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1acpA2 ASN 25 HB2 -0.03 0.01 0.18 -0.04 2.88 3.00 1acpA2 ASN 25 HB3 -0.03 0.06 -0.00 -0.04 2.79 2.77 1acpA2 ALA 26 H -0.10 0.20 -0.05 -0.55 8.40 7.91 1acpA2 ALA 26 HA -0.03 0.06 0.65 -0.75 4.34 4.27 1acpA2 ALA 26 HB3 -0.02 0.06 -0.13 -0.04 1.41 1.28 1acpA2 SER 27 H 0.01 0.06 -0.05 -0.55 8.46 7.93 1acpA2 SER 27 HA 0.11 0.01 0.30 -0.75 4.49 4.15 1acpA2 SER 27 HB2 0.05 0.36 -0.16 -0.04 3.95 4.16 1acpA2 SER 27 HB3 0.05 -0.06 -0.02 -0.04 3.93 3.86 1acpA2 PHE 28 H 0.53 0.09 0.05 -0.55 8.34 8.46 1acpA2 PHE 28 HA 0.01 -0.05 0.28 -0.75 4.62 4.10 1acpA2 PHE 28 HZ 0.04 0.17 -0.21 -0.04 7.32 7.28 1acpA2 PHE 28 HB2 0.01 0.12 0.15 -0.04 3.15 3.38 1acpA2 PHE 28 HB3 0.01 -0.06 0.11 -0.04 3.06 3.08 1acpA2 PHE 28 HD2 0.01 -0.05 -0.00 -0.04 7.28 7.19 1acpA2 PHE 28 HE2 0.02 0.10 -0.07 -0.04 7.38 7.39 1acpA2 VAL 29 H 0.15 0.14 0.27 -0.55 8.24 8.25 1acpA2 VAL 29 HA 0.06 -0.09 0.68 -0.75 4.13 4.03 1acpA2 VAL 29 HB 0.05 0.01 0.23 -0.04 2.12 2.38 1acpA2 VAL 29 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 1acpA2 VAL 29 HG23 0.08 -0.00 0.02 -0.04 0.95 1.01 1acpA2 GLU 30 H 0.02 0.10 0.09 -0.55 8.60 8.27 1acpA2 GLU 30 HA 0.01 0.02 0.36 -0.75 4.29 3.93 1acpA2 GLU 30 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1acpA2 GLU 30 HB3 -0.02 0.26 0.02 -0.04 1.99 2.22 1acpA2 GLU 30 HG2 -0.01 -0.13 -0.01 -0.04 2.34 2.15 1acpA2 GLU 30 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.37 1acpA2 ASP 31 H 0.01 0.17 0.15 -0.55 8.40 8.18 1acpA2 ASP 31 HA 0.01 0.14 0.17 -0.75 4.63 4.19 1acpA2 ASP 31 HB2 0.01 0.04 0.07 -0.04 2.71 2.78 1acpA2 ASP 31 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1acpA2 LEU 32 H 0.02 0.07 0.37 -0.55 8.37 8.29 1acpA2 LEU 32 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1acpA2 LEU 32 HG 0.03 0.18 0.11 -0.04 1.64 1.93 1acpA2 LEU 32 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1acpA2 LEU 32 HB3 0.02 -0.07 0.17 -0.04 1.64 1.71 1acpA2 LEU 32 HD13 0.03 0.03 -0.34 -0.04 0.93 0.61 1acpA2 LEU 32 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 1acpA2 GLY 33 H 0.03 0.23 -0.60 -0.55 8.43 7.53 1acpA2 GLY 33 HA2 0.02 0.02 0.16 -0.51 4.01 3.70 1acpA2 GLY 33 HA3 0.02 0.16 0.97 -0.51 4.01 4.65 1acpA2 ALA 34 H 0.03 0.31 0.22 -0.55 8.40 8.42 1acpA2 ALA 34 HA 0.04 0.03 0.46 -0.75 4.34 4.12 1acpA2 ALA 34 HB3 0.03 -0.03 0.05 -0.04 1.41 1.43 1acpA2 ASP 35 H 0.02 -0.01 0.20 -0.55 8.40 8.06 1acpA2 ASP 35 HA 0.00 0.30 0.75 -0.75 4.63 4.92 1acpA2 ASP 35 HB2 -0.00 0.18 0.14 -0.04 2.71 2.99 1acpA2 ASP 35 HB3 -0.01 -0.25 0.16 -0.04 2.70 2.56 1acpA2 SER 36 H -0.00 0.20 0.13 -0.55 8.46 8.24 1acpA2 SER 36 HA -0.00 0.13 0.34 -0.75 4.49 4.20 1acpA2 SER 36 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 1acpA2 SER 36 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1acpA2 LEU 37 H -0.02 -0.04 -0.48 -0.55 8.37 7.29 1acpA2 LEU 37 HA -0.02 0.15 0.39 -0.75 4.35 4.11 1acpA2 LEU 37 HG -0.01 0.00 -0.35 -0.04 1.64 1.24 1acpA2 LEU 37 HB2 -0.03 -0.10 0.17 -0.04 1.64 1.64 1acpA2 LEU 37 HB3 -0.02 0.23 0.09 -0.04 1.64 1.90 1acpA2 LEU 37 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1acpA2 LEU 37 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.80 1acpA2 ASP 38 H -0.03 0.33 -0.06 -0.55 8.40 8.10 1acpA2 ASP 38 HA -0.06 0.12 0.35 -0.75 4.63 4.29 1acpA2 ASP 38 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.79 1acpA2 ASP 38 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 1acpA2 THR 39 H -0.14 0.13 -0.15 -0.55 8.28 7.57 1acpA2 THR 39 HA -0.63 0.11 0.64 -0.75 4.39 3.76 1acpA2 THR 39 HB -0.47 -0.01 0.06 -0.04 4.32 3.86 1acpA2 THR 39 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1acpA2 VAL 40 H -0.10 0.12 -0.38 -0.55 8.24 7.34 1acpA2 VAL 40 HA -0.07 0.06 0.43 -0.75 4.13 3.81 1acpA2 VAL 40 HB -0.04 0.22 0.13 -0.04 2.12 2.39 1acpA2 VAL 40 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1acpA2 VAL 40 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.86 1acpA2 GLU 41 H -0.08 0.29 -0.12 -0.55 8.60 8.14 1acpA2 GLU 41 HA -0.05 0.03 0.44 -0.75 4.29 3.95 1acpA2 GLU 41 HB2 -0.05 -0.06 -0.00 -0.04 2.09 1.94 1acpA2 GLU 41 HB3 -0.07 0.17 0.25 -0.04 1.99 2.30 1acpA2 GLU 41 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 1acpA2 GLU 41 HG3 -0.04 0.06 -0.12 -0.04 2.34 2.21 1acpA2 LEU 42 H -0.15 0.36 -0.16 -0.55 8.37 7.87 1acpA2 LEU 42 HA -0.08 0.00 0.42 -0.75 4.35 3.94 1acpA2 LEU 42 HG -0.06 -0.07 0.12 -0.04 1.64 1.59 1acpA2 LEU 42 HB2 -0.28 -0.04 0.22 -0.04 1.64 1.50 1acpA2 LEU 42 HB3 -0.22 0.23 0.19 -0.04 1.64 1.81 1acpA2 LEU 42 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 1acpA2 LEU 42 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.69 1acpA2 VAL 43 H -0.10 0.24 -0.29 -0.55 8.24 7.54 1acpA2 VAL 43 HA -0.05 0.31 -0.30 -0.75 4.13 3.33 1acpA2 VAL 43 HB -0.04 0.42 -0.21 -0.04 2.12 2.26 1acpA2 VAL 43 HG13 -0.04 -0.10 0.11 -0.04 0.97 0.89 1acpA2 VAL 43 HG23 -0.02 -0.09 0.04 -0.04 0.95 0.83 1acpA2 MET 44 H -0.04 0.31 0.17 -0.55 8.47 8.37 1acpA2 MET 44 HA -0.03 0.12 0.73 -0.75 4.52 4.59 1acpA2 MET 44 HB2 -0.02 0.01 0.13 -0.04 2.15 2.23 1acpA2 MET 44 HB3 -0.02 0.05 0.13 -0.04 2.03 2.14 1acpA2 MET 44 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 1acpA2 MET 44 HG3 -0.02 0.03 0.11 -0.04 2.56 2.63 1acpA2 MET 44 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.03 1acpA2 ALA 45 H -0.03 0.16 -0.44 -0.55 8.40 7.54 1acpA2 ALA 45 HA -0.00 0.05 0.64 -0.75 4.34 4.28 1acpA2 ALA 45 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1acpA2 LEU 46 H -0.11 0.44 -0.21 -0.55 8.37 7.94 1acpA2 LEU 46 HA -0.26 -0.02 0.41 -0.75 4.35 3.71 1acpA2 LEU 46 HG -0.14 -0.05 0.06 -0.04 1.64 1.48 1acpA2 LEU 46 HB2 -0.27 0.15 0.13 -0.04 1.64 1.61 1acpA2 LEU 46 HB3 -1.42 -0.00 0.11 -0.04 1.64 0.28 1acpA2 LEU 46 HD13 -0.22 0.05 -0.03 -0.04 0.93 0.69 1acpA2 LEU 46 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1acpA2 GLU 47 H -0.09 0.16 -0.54 -0.55 8.60 7.58 1acpA2 GLU 47 HA -0.05 0.04 0.18 -0.75 4.29 3.70 1acpA2 GLU 47 HB2 -0.02 -0.05 -0.95 -0.04 2.09 1.02 1acpA2 GLU 47 HB3 -0.28 0.46 0.35 -0.04 1.99 2.47 1acpA2 GLU 47 HG2 -0.02 0.04 -0.59 -0.04 2.34 1.73 1acpA2 GLU 47 HG3 -0.06 0.09 0.03 -0.04 2.34 2.36 1acpA2 GLU 48 H -0.02 0.38 0.24 -0.55 8.60 8.65 1acpA2 GLU 48 HA 0.01 0.09 0.47 -0.75 4.29 4.10 1acpA2 GLU 48 HB2 0.01 -0.05 0.35 -0.04 2.09 2.36 1acpA2 GLU 48 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 1acpA2 GLU 48 HG2 -0.01 0.14 0.02 -0.04 2.34 2.45 1acpA2 GLU 48 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1acpA2 GLU 49 H 0.05 0.47 0.10 -0.55 8.60 8.68 1acpA2 GLU 49 HA 0.08 0.05 0.23 -0.75 4.29 3.90 1acpA2 GLU 49 HB2 0.38 -0.09 0.15 -0.04 2.09 2.49 1acpA2 GLU 49 HB3 0.16 -0.01 -0.01 -0.04 1.99 2.09 1acpA2 GLU 49 HG2 0.09 0.20 0.19 -0.04 2.34 2.77 1acpA2 GLU 49 HG3 0.11 -0.08 0.03 -0.04 2.34 2.36 1acpA2 PHE 50 H 0.36 0.18 -0.11 -0.55 8.34 8.22 1acpA2 PHE 50 HA 0.01 0.16 0.12 -0.75 4.62 4.16 1acpA2 PHE 50 HZ -0.12 0.03 0.06 -0.04 7.32 7.26 1acpA2 PHE 50 HB2 0.02 0.04 0.11 -0.04 3.15 3.27 1acpA2 PHE 50 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.94 1acpA2 PHE 50 HD2 0.03 -0.02 0.08 -0.04 7.28 7.34 1acpA2 PHE 50 HE2 0.02 -0.14 0.07 -0.04 7.38 7.30 1acpA2 ASP 51 H 0.11 0.45 -0.12 -0.55 8.40 8.29 1acpA2 ASP 51 HA 0.04 0.02 0.30 -0.75 4.63 4.24 1acpA2 ASP 51 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 1acpA2 ASP 51 HB3 0.05 0.08 0.10 -0.04 2.70 2.89 1acpA2 THR 52 H 0.00 0.23 0.15 -0.55 8.28 8.11 1acpA2 THR 52 HA 0.01 0.02 -0.19 -0.75 4.39 3.47 1acpA2 THR 52 HB 0.01 0.35 0.33 -0.04 4.32 4.96 1acpA2 THR 52 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.92 1acpA2 GLU 53 H 0.00 0.19 -0.01 -0.55 8.60 8.24 1acpA2 GLU 53 HA -0.01 0.15 0.74 -0.75 4.29 4.41 1acpA2 GLU 53 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 1acpA2 GLU 53 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 1acpA2 GLU 53 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.24 1acpA2 GLU 53 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 1acpA2 ILE 54 H -0.03 0.26 -0.07 -0.55 8.25 7.87 1acpA2 ILE 54 HA 0.02 0.10 0.29 -0.75 4.18 3.84 1acpA2 ILE 54 HB -0.04 -0.10 0.07 -0.04 1.89 1.78 1acpA2 ILE 54 HG12 -0.04 0.21 0.05 -0.04 1.49 1.66 1acpA2 ILE 54 HG13 -0.08 0.02 0.05 -0.04 1.21 1.16 1acpA2 ILE 54 HG23 -0.00 0.05 -0.26 -0.04 0.93 0.68 1acpA2 ILE 54 HD13 -0.24 -0.02 0.03 -0.04 0.88 0.61 1acpA2 PRO 55 HA 0.00 0.09 0.64 -0.51 4.44 4.66 1acpA2 PRO 55 HB2 0.01 -0.07 0.11 -0.04 2.28 2.28 1acpA2 PRO 55 HB3 0.01 0.13 0.16 -0.04 2.02 2.28 1acpA2 PRO 55 HG2 0.03 -0.14 -0.00 -0.04 2.03 1.88 1acpA2 PRO 55 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1acpA2 PRO 55 HD2 0.05 0.12 0.19 -0.04 3.68 4.01 1acpA2 PRO 55 HD3 0.03 0.26 0.19 -0.04 3.65 4.09 1acpA2 ASP 56 H -0.00 0.20 0.15 -0.55 8.40 8.20 1acpA2 ASP 56 HA -0.01 0.11 0.13 -0.75 4.63 4.10 1acpA2 ASP 56 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1acpA2 ASP 56 HB3 -0.01 0.07 0.11 -0.04 2.70 2.83 1acpA2 GLU 57 H -0.01 0.11 -0.13 -0.55 8.60 8.02 1acpA2 GLU 57 HA -0.03 0.09 0.49 -0.75 4.29 4.09 1acpA2 GLU 57 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1acpA2 GLU 57 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1acpA2 GLU 57 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 1acpA2 GLU 57 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.24 1acpA2 GLU 58 H -0.03 0.31 -0.35 -0.55 8.60 7.98 1acpA2 GLU 58 HA -0.23 0.19 0.80 -0.75 4.29 4.30 1acpA2 GLU 58 HB2 -0.34 0.10 0.16 -0.04 2.09 1.96 1acpA2 GLU 58 HB3 -0.09 -0.06 -0.04 -0.04 1.99 1.76 1acpA2 GLU 58 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1acpA2 GLU 58 HG3 0.09 0.08 -0.02 -0.04 2.34 2.45 1acpA2 ALA 59 H -0.05 0.24 -0.48 -0.55 8.40 7.56 1acpA2 ALA 59 HA -0.03 0.20 0.64 -0.75 4.34 4.40 1acpA2 ALA 59 HB3 -0.02 0.07 -0.04 -0.04 1.41 1.38 1acpA2 GLU 60 H -0.03 0.37 0.11 -0.55 8.60 8.49 1acpA2 GLU 60 HA -0.02 0.03 0.50 -0.75 4.29 4.05 1acpA2 GLU 60 HB2 -0.05 0.10 0.01 -0.04 2.09 2.11 1acpA2 GLU 60 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1acpA2 GLU 60 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 1acpA2 GLU 60 HG3 -0.02 0.04 0.16 -0.04 2.34 2.48 1acpA2 LYS 61 H -0.08 0.09 -0.88 -0.55 8.42 7.00 1acpA2 LYS 61 HA -0.07 0.12 0.52 -0.75 4.32 4.13 1acpA2 LYS 61 HB2 -0.16 -0.02 -0.07 -0.04 1.87 1.59 1acpA2 LYS 61 HB3 -0.24 0.09 -0.11 -0.04 1.79 1.48 1acpA2 LYS 61 HG2 -0.28 0.00 0.02 -0.04 1.46 1.16 1acpA2 LYS 61 HG3 -0.16 0.08 0.14 -0.04 1.46 1.48 1acpA2 LYS 61 HD2 -0.06 0.05 0.01 -0.04 1.69 1.64 1acpA2 LYS 61 HD3 -0.07 -0.04 0.03 -0.04 1.68 1.57 1acpA2 LYS 61 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.84 1acpA2 LYS 61 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.84 1acpA2 ILE 62 H -0.01 0.22 -0.51 -0.55 8.25 7.40 1acpA2 ILE 62 HA 0.08 0.30 0.27 -0.75 4.18 4.08 1acpA2 ILE 62 HB 0.03 0.17 0.11 -0.04 1.89 2.15 1acpA2 ILE 62 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.25 1acpA2 ILE 62 HG13 -0.06 -0.10 0.02 -0.04 1.21 1.03 1acpA2 ILE 62 HG23 0.06 -0.04 -0.05 -0.04 0.93 0.87 1acpA2 ILE 62 HD13 0.01 0.09 -0.11 -0.04 0.88 0.82 1acpA2 THR 63 H 0.03 0.17 -0.01 -0.55 8.28 7.93 1acpA2 THR 63 HA 0.42 0.02 0.16 -0.75 4.39 4.24 1acpA2 THR 63 HB 0.10 -0.07 0.20 -0.04 4.32 4.51 1acpA2 THR 63 HG23 0.08 0.05 -0.01 -0.04 1.22 1.31 1acpA2 THR 64 H -0.21 0.38 -0.57 -0.55 8.28 7.33 1acpA2 THR 64 HA -1.26 0.14 0.38 -0.75 4.39 2.89 1acpA2 THR 64 HB -0.25 -0.17 0.10 -0.04 4.32 3.95 1acpA2 THR 64 HG23 -0.22 0.13 -0.09 -0.04 1.22 0.99 1acpA2 VAL 65 H -0.37 0.32 0.11 -0.55 8.24 7.75 1acpA2 VAL 65 HA 0.27 0.12 0.20 -0.75 4.13 3.97 1acpA2 VAL 65 HB 0.04 0.09 0.05 -0.04 2.12 2.26 1acpA2 VAL 65 HG13 0.14 0.04 -0.07 -0.04 0.97 1.03 1acpA2 VAL 65 HG23 0.31 0.01 -0.02 -0.04 0.95 1.21 1acpA2 GLN 66 H -0.05 0.10 -0.17 -0.55 8.47 7.80 1acpA2 GLN 66 HA 0.03 0.24 0.36 -0.75 4.36 4.24 1acpA2 GLN 66 HE21 0.01 -0.12 -0.11 -0.04 6.97 6.70 1acpA2 GLN 66 HE22 0.02 0.07 -0.06 -0.04 7.69 7.67 1acpA2 GLN 66 HB2 -0.03 -0.20 -0.09 -0.04 2.15 1.80 1acpA2 GLN 66 HB3 0.00 0.13 0.03 -0.04 2.02 2.13 1acpA2 GLN 66 HG2 -0.00 0.10 -0.05 -0.04 2.40 2.41 1acpA2 GLN 66 HG3 -0.00 -0.22 -0.04 -0.04 2.39 2.08 1acpA2 ALA 67 H -0.05 -0.07 -0.89 -0.55 8.40 6.84 1acpA2 ALA 67 HA 0.02 0.20 0.73 -0.75 4.34 4.54 1acpA2 ALA 67 HB3 -0.04 -0.05 -0.45 -0.04 1.41 0.82 1acpA2 ALA 68 H 0.13 0.67 0.22 -0.55 8.40 8.87 1acpA2 ALA 68 HA 0.27 -0.05 0.64 -0.75 4.34 4.45 1acpA2 ALA 68 HB3 0.35 -0.00 0.16 -0.04 1.41 1.88 1acpA2 ILE 69 H 0.13 0.37 -0.37 -0.55 8.25 7.84 1acpA2 ILE 69 HA 0.15 0.04 0.67 -0.75 4.18 4.29 1acpA2 ILE 69 HB 0.08 0.04 0.07 -0.04 1.89 2.04 1acpA2 ILE 69 HG12 0.08 -0.02 -0.07 -0.04 1.49 1.44 1acpA2 ILE 69 HG13 0.10 -0.02 -0.13 -0.04 1.21 1.12 1acpA2 ILE 69 HG23 0.06 0.03 0.13 -0.04 0.93 1.11 1acpA2 ILE 69 HD13 0.14 -0.06 -0.21 -0.04 0.88 0.70 1acpA2 ASP 70 H 0.13 0.41 -0.44 -0.55 8.40 7.96 1acpA2 ASP 70 HA 0.07 0.07 0.65 -0.75 4.63 4.67 1acpA2 ASP 70 HB2 0.04 0.02 0.47 -0.04 2.71 3.20 1acpA2 ASP 70 HB3 0.07 0.24 0.38 -0.04 2.70 3.36 1acpA2 TYR 71 H 0.24 0.58 0.15 -0.55 8.29 8.70 1acpA2 TYR 71 HA 0.03 -0.03 0.05 -0.75 4.56 3.86 1acpA2 TYR 71 HB2 0.02 0.14 0.12 -0.04 3.06 3.30 1acpA2 TYR 71 HB3 0.05 0.14 -0.04 -0.04 2.98 3.08 1acpA2 TYR 71 HD2 -0.00 0.17 -0.13 -0.04 7.15 7.15 1acpA2 TYR 71 HE2 -0.00 0.02 0.08 -0.04 6.85 6.90 1acpA2 ILE 72 H 0.16 0.16 -0.33 -0.55 8.25 7.68 1acpA2 ILE 72 HA -0.11 0.13 0.48 -0.75 4.18 3.93 1acpA2 ILE 72 HB 0.11 -0.30 0.12 -0.04 1.89 1.79 1acpA2 ILE 72 HG12 0.04 0.00 0.03 -0.04 1.49 1.53 1acpA2 ILE 72 HG13 -0.00 -0.14 0.08 -0.04 1.21 1.10 1acpA2 ILE 72 HG23 -0.03 0.20 -0.12 -0.04 0.93 0.93 1acpA2 ILE 72 HD13 -0.06 0.09 0.02 -0.04 0.88 0.89 1acpA2 ASN 73 H 0.03 -0.02 0.02 -0.55 8.53 8.01 1acpA2 ASN 73 HA 0.04 0.26 0.51 -0.75 4.76 4.81 1acpA2 ASN 73 HD21 -0.04 -0.14 0.01 -0.04 7.03 6.82 1acpA2 ASN 73 HD22 -0.03 0.04 0.02 -0.04 7.74 7.72 1acpA2 ASN 73 HB2 0.01 -0.18 -0.13 -0.04 2.88 2.54 1acpA2 ASN 73 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1acpA2 GLY 74 H 0.13 -0.26 -0.34 -0.55 8.43 7.41 1acpA2 GLY 74 HA2 0.15 0.08 -0.46 -0.51 4.01 3.28 1acpA2 GLY 74 HA3 0.18 0.29 0.12 -0.51 4.01 4.08 1acpA2 HIS 75 H 0.43 -0.05 0.11 -0.55 8.41 8.36 1acpA2 HIS 75 HA 0.13 0.34 0.35 -0.75 4.63 4.71 1acpA2 HIS 75 HD2 -0.91 0.20 0.10 -0.04 6.97 6.31 1acpA2 HIS 75 HE1 -0.06 -0.02 0.00 -0.04 7.75 7.63 1acpA2 HIS 75 HB2 0.32 0.05 0.17 -0.04 3.26 3.76 1acpA2 HIS 75 HB3 0.33 -0.01 0.21 -0.04 3.20 3.68 1acpA2 GLN 76 H -0.61 0.10 0.14 -0.55 8.47 7.56 1acpA2 GLN 76 HA -0.20 0.02 0.30 -0.75 4.36 3.73 1acpA2 GLN 76 HE21 0.62 -0.15 -0.00 -0.04 6.97 7.40 1acpA2 GLN 76 HE22 0.23 0.00 -0.01 -0.04 7.69 7.87 1acpA2 GLN 76 HB2 -0.04 0.00 -0.06 -0.04 2.15 2.01 1acpA2 GLN 76 HB3 -0.17 -0.01 0.08 -0.04 2.02 1.89 1acpA2 GLN 76 HG2 -0.00 0.05 -0.24 -0.04 2.40 2.17 1acpA2 GLN 76 HG3 -0.02 -0.10 0.07 -0.04 2.39 2.29 1acpA2 ALA 77 H -0.07 0.15 -0.06 -0.55 8.40 7.87 1acpA2 ALA 77 HA -0.65 0.24 0.61 -0.75 4.34 3.79 1acpA2 ALA 77 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.25