============================================================================= 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 -4.628 -3.033 -2.463 -99.200 -91.000 PHE 50 1.000 0.936 3.587 5.802 -99.200 -91.000 TYR 71 0.840 4.853 7.796 -0.054 -99.200 -91.000 HIS 75 0.900 5.950 10.106 4.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acpA1 SER 1 HA 0.06 -0.16 0.23 -0.75 4.49 3.87 1acpA1 SER 1 HB2 -0.40 0.05 0.03 -0.04 3.95 3.59 1acpA1 SER 1 HB3 -0.67 -0.15 0.04 -0.04 3.93 3.11 1acpA1 THR 2 H 0.12 0.23 0.08 -0.55 8.28 8.17 1acpA1 THR 2 HA 0.02 0.26 0.47 -0.75 4.39 4.39 1acpA1 THR 2 HB 0.05 0.10 0.14 -0.04 4.32 4.57 1acpA1 THR 2 HG23 0.12 -0.02 -0.01 -0.04 1.22 1.26 1acpA1 ILE 3 H 0.17 0.12 -0.25 -0.55 8.25 7.74 1acpA1 ILE 3 HA -0.39 0.06 0.09 -0.75 4.18 3.19 1acpA1 ILE 3 HB -0.06 -0.01 0.27 -0.04 1.89 2.04 1acpA1 ILE 3 HG12 -0.29 0.01 -0.50 -0.04 1.49 0.68 1acpA1 ILE 3 HG13 -0.12 0.19 -0.76 -0.04 1.21 0.48 1acpA1 ILE 3 HG23 -0.17 -0.03 -0.23 -0.04 0.93 0.46 1acpA1 ILE 3 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.74 1acpA1 GLU 4 H 0.03 0.42 0.01 -0.55 8.60 8.51 1acpA1 GLU 4 HA 0.04 0.11 0.06 -0.75 4.29 3.74 1acpA1 GLU 4 HB2 0.01 0.03 -0.02 -0.04 2.09 2.08 1acpA1 GLU 4 HB3 0.00 0.10 0.07 -0.04 1.99 2.12 1acpA1 GLU 4 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1acpA1 GLU 4 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 1acpA1 GLU 5 H 0.05 0.16 -0.05 -0.55 8.60 8.22 1acpA1 GLU 5 HA 0.02 0.10 0.34 -0.75 4.29 3.99 1acpA1 GLU 5 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1acpA1 GLU 5 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1acpA1 GLU 5 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1acpA1 GLU 5 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 1acpA1 ARG 6 H 0.08 0.06 -0.27 -0.55 8.46 7.78 1acpA1 ARG 6 HA -0.04 0.13 0.44 -0.75 4.34 4.12 1acpA1 ARG 6 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.73 1acpA1 ARG 6 HB3 -0.31 0.06 -0.12 -0.04 1.80 1.39 1acpA1 ARG 6 HG2 -0.13 0.07 -0.03 -0.04 1.67 1.54 1acpA1 ARG 6 HG3 -0.10 0.02 -0.05 -0.04 1.67 1.50 1acpA1 ARG 6 HD2 -0.01 -0.18 -0.35 -0.04 3.22 2.63 1acpA1 ARG 6 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.14 1acpA1 VAL 7 H 0.28 0.42 -0.17 -0.55 8.24 8.23 1acpA1 VAL 7 HA 0.16 0.11 0.29 -0.75 4.13 3.94 1acpA1 VAL 7 HB 0.10 -0.08 0.28 -0.04 2.12 2.38 1acpA1 VAL 7 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 1acpA1 VAL 7 HG23 0.36 -0.01 0.00 -0.04 0.95 1.27 1acpA1 LYS 8 H 0.04 0.49 -0.58 -0.55 8.42 7.81 1acpA1 LYS 8 HA -0.00 -0.04 0.40 -0.75 4.32 3.92 1acpA1 LYS 8 HB2 0.01 0.12 0.23 -0.04 1.87 2.19 1acpA1 LYS 8 HB3 -0.00 0.13 -0.23 -0.04 1.79 1.64 1acpA1 LYS 8 HG2 0.01 -0.05 -0.17 -0.04 1.46 1.21 1acpA1 LYS 8 HG3 0.02 0.09 -0.07 -0.04 1.46 1.45 1acpA1 LYS 8 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1acpA1 LYS 8 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1acpA1 LYS 8 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1acpA1 LYS 8 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 1acpA1 LYS 9 H -0.01 0.64 0.27 -0.55 8.42 8.77 1acpA1 LYS 9 HA -0.01 0.04 0.31 -0.75 4.32 3.90 1acpA1 LYS 9 HB2 -0.03 0.01 0.21 -0.04 1.87 2.03 1acpA1 LYS 9 HB3 -0.03 -0.11 0.21 -0.04 1.79 1.82 1acpA1 LYS 9 HG2 -0.02 -0.12 -0.28 -0.04 1.46 0.99 1acpA1 LYS 9 HG3 -0.02 0.15 -0.41 -0.04 1.46 1.14 1acpA1 LYS 9 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 1acpA1 LYS 9 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1acpA1 LYS 9 HE2 -0.01 -0.01 0.10 -0.04 2.99 3.03 1acpA1 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1acpA1 ILE 10 H -0.03 0.31 -0.71 -0.55 8.25 7.27 1acpA1 ILE 10 HA -0.02 0.04 0.48 -0.75 4.18 3.93 1acpA1 ILE 10 HB -0.00 -0.06 -0.01 -0.04 1.89 1.78 1acpA1 ILE 10 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.35 1acpA1 ILE 10 HG13 -0.02 0.08 -0.09 -0.04 1.21 1.14 1acpA1 ILE 10 HG23 -0.00 0.07 -0.04 -0.04 0.93 0.91 1acpA1 ILE 10 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1acpA1 ILE 11 H -0.03 0.93 0.47 -0.55 8.25 9.07 1acpA1 ILE 11 HA -0.12 -0.06 0.63 -0.75 4.18 3.87 1acpA1 ILE 11 HB -0.08 0.11 0.32 -0.04 1.89 2.20 1acpA1 ILE 11 HG12 -0.06 0.42 0.16 -0.04 1.49 1.97 1acpA1 ILE 11 HG13 -0.06 -0.09 0.08 -0.04 1.21 1.10 1acpA1 ILE 11 HG23 -0.28 -0.02 0.16 -0.04 0.93 0.75 1acpA1 ILE 11 HD13 -0.12 -0.05 -0.25 -0.04 0.88 0.43 1acpA1 GLY 12 H -0.06 0.77 0.04 -0.55 8.43 8.64 1acpA1 GLY 12 HA2 -0.05 0.09 0.42 -0.51 4.01 3.96 1acpA1 GLY 12 HA3 -0.06 0.05 0.58 -0.51 4.01 4.07 1acpA1 GLU 13 H -0.04 0.08 0.07 -0.55 8.60 8.17 1acpA1 GLU 13 HA -0.03 0.02 0.29 -0.75 4.29 3.81 1acpA1 GLU 13 HB2 -0.07 0.49 0.28 -0.04 2.09 2.75 1acpA1 GLU 13 HB3 -0.05 -0.01 -0.12 -0.04 1.99 1.76 1acpA1 GLU 13 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 1acpA1 GLU 13 HG3 -0.05 -0.10 0.19 -0.04 2.34 2.35 1acpA1 GLN 14 H -0.06 0.70 -0.70 -0.55 8.47 7.86 1acpA1 GLN 14 HA -0.07 0.04 0.21 -0.75 4.36 3.78 1acpA1 GLN 14 HE21 -0.01 -0.09 -0.09 -0.04 6.97 6.73 1acpA1 GLN 14 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1acpA1 GLN 14 HB2 -0.03 -0.13 0.15 -0.04 2.15 2.10 1acpA1 GLN 14 HB3 -0.03 0.02 0.04 -0.04 2.02 2.02 1acpA1 GLN 14 HG2 -0.02 0.14 0.18 -0.04 2.40 2.66 1acpA1 GLN 14 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.27 1acpA1 LEU 15 H -0.13 0.74 -0.08 -0.55 8.37 8.36 1acpA1 LEU 15 HA -0.06 0.13 0.46 -0.75 4.35 4.13 1acpA1 LEU 15 HG -0.05 -0.06 -0.14 -0.04 1.64 1.35 1acpA1 LEU 15 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.49 1acpA1 LEU 15 HB3 -0.17 0.04 0.10 -0.04 1.64 1.57 1acpA1 LEU 15 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1acpA1 LEU 15 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1acpA1 GLY 16 H -0.39 0.21 0.04 -0.55 8.43 7.74 1acpA1 GLY 16 HA2 -1.60 0.04 0.77 -0.51 4.01 2.72 1acpA1 GLY 16 HA3 -1.41 0.06 0.40 -0.51 4.01 2.55 1acpA1 VAL 17 H -0.08 0.33 -0.20 -0.55 8.24 7.75 1acpA1 VAL 17 HA -0.07 0.13 0.29 -0.75 4.13 3.73 1acpA1 VAL 17 HB -0.06 -0.07 -0.33 -0.04 2.12 1.62 1acpA1 VAL 17 HG13 0.00 0.00 0.06 -0.04 0.97 1.00 1acpA1 VAL 17 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.71 1acpA1 LYS 18 H -0.00 0.21 0.10 -0.55 8.42 8.17 1acpA1 LYS 18 HA 0.04 0.11 0.58 -0.75 4.32 4.30 1acpA1 LYS 18 HB2 0.02 -0.06 0.21 -0.04 1.87 2.00 1acpA1 LYS 18 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 1acpA1 LYS 18 HG2 0.01 0.01 0.04 -0.04 1.46 1.49 1acpA1 LYS 18 HG3 0.00 0.04 0.10 -0.04 1.46 1.56 1acpA1 LYS 18 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1acpA1 LYS 18 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1acpA1 LYS 18 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1acpA1 LYS 18 HE3 0.00 -0.04 -0.41 -0.04 2.99 2.50 1acpA1 GLN 19 H 0.02 0.59 -0.37 -0.55 8.47 8.17 1acpA1 GLN 19 HA 0.01 0.07 0.37 -0.75 4.36 4.06 1acpA1 GLN 19 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1acpA1 GLN 19 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1acpA1 GLN 19 HB2 0.02 0.01 0.04 -0.04 2.15 2.19 1acpA1 GLN 19 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 1acpA1 GLN 19 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1acpA1 GLN 19 HG3 0.01 0.04 -0.00 -0.04 2.39 2.40 1acpA1 GLU 20 H 0.02 0.00 -0.53 -0.55 8.60 7.55 1acpA1 GLU 20 HA 0.02 0.12 0.20 -0.75 4.29 3.88 1acpA1 GLU 20 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1acpA1 GLU 20 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1acpA1 GLU 20 HG2 0.02 0.00 -0.06 -0.04 2.34 2.27 1acpA1 GLU 20 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 1acpA1 GLU 21 H 0.02 0.11 0.00 -0.55 8.60 8.18 1acpA1 GLU 21 HA 0.01 0.02 0.25 -0.75 4.29 3.81 1acpA1 GLU 21 HB2 0.01 -0.05 0.19 -0.04 2.09 2.21 1acpA1 GLU 21 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1acpA1 GLU 21 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1acpA1 GLU 21 HG3 0.01 0.40 0.16 -0.04 2.34 2.87 1acpA1 VAL 22 H 0.02 -0.05 -0.26 -0.55 8.24 7.39 1acpA1 VAL 22 HA 0.01 0.11 0.67 -0.75 4.13 4.18 1acpA1 VAL 22 HB 0.02 -0.04 -0.04 -0.04 2.12 2.01 1acpA1 VAL 22 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1acpA1 VAL 22 HG23 0.01 0.08 -0.18 -0.04 0.95 0.83 1acpA1 THR 23 H 0.01 0.13 0.12 -0.55 8.28 8.00 1acpA1 THR 23 HA 0.02 0.10 -0.02 -0.75 4.39 3.73 1acpA1 THR 23 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1acpA1 THR 23 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1acpA1 ASN 24 H 0.02 0.17 0.11 -0.55 8.53 8.29 1acpA1 ASN 24 HA 0.04 0.01 0.16 -0.75 4.76 4.22 1acpA1 ASN 24 HD21 0.02 0.10 -0.00 -0.04 7.03 7.11 1acpA1 ASN 24 HD22 0.02 -0.04 0.04 -0.04 7.74 7.73 1acpA1 ASN 24 HB2 0.04 -0.24 -0.06 -0.04 2.88 2.58 1acpA1 ASN 24 HB3 0.03 0.05 -0.08 -0.04 2.79 2.75 1acpA1 ASN 25 H 0.02 0.05 -0.26 -0.55 8.53 7.80 1acpA1 ASN 25 HA 0.01 0.04 0.34 -0.75 4.76 4.39 1acpA1 ASN 25 HD21 0.00 0.03 0.07 -0.04 7.03 7.09 1acpA1 ASN 25 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1acpA1 ASN 25 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 1acpA1 ASN 25 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 1acpA1 ALA 26 H 0.02 0.39 -0.14 -0.55 8.40 8.12 1acpA1 ALA 26 HA 0.02 -0.09 0.70 -0.75 4.34 4.21 1acpA1 ALA 26 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1acpA1 SER 27 H 0.02 -0.15 0.20 -0.55 8.46 7.99 1acpA1 SER 27 HA 0.09 0.23 0.13 -0.75 4.49 4.19 1acpA1 SER 27 HB2 -0.03 -0.39 0.17 -0.04 3.95 3.67 1acpA1 SER 27 HB3 -0.09 0.17 0.19 -0.04 3.93 4.16 1acpA1 PHE 28 H 0.18 0.22 0.09 -0.55 8.34 8.28 1acpA1 PHE 28 HA 0.01 0.06 0.25 -0.75 4.62 4.18 1acpA1 PHE 28 HZ 0.02 0.04 0.03 -0.04 7.32 7.37 1acpA1 PHE 28 HB2 0.01 -0.11 0.10 -0.04 3.15 3.11 1acpA1 PHE 28 HB3 0.01 0.30 0.25 -0.04 3.06 3.57 1acpA1 PHE 28 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 1acpA1 PHE 28 HE2 0.02 0.20 -0.18 -0.04 7.38 7.38 1acpA1 VAL 29 H 0.14 -0.10 -0.32 -0.55 8.24 7.40 1acpA1 VAL 29 HA 0.07 0.13 0.50 -0.75 4.13 4.07 1acpA1 VAL 29 HB 0.05 -0.09 -0.11 -0.04 2.12 1.93 1acpA1 VAL 29 HG13 0.05 0.12 -0.01 -0.04 0.97 1.09 1acpA1 VAL 29 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.86 1acpA1 GLU 30 H 0.02 0.10 0.07 -0.55 8.60 8.24 1acpA1 GLU 30 HA -0.03 0.17 0.53 -0.75 4.29 4.21 1acpA1 GLU 30 HB2 -0.11 -0.09 -0.07 -0.04 2.09 1.77 1acpA1 GLU 30 HB3 -0.07 -0.02 0.11 -0.04 1.99 1.97 1acpA1 GLU 30 HG2 -0.11 0.03 -0.17 -0.04 2.34 2.04 1acpA1 GLU 30 HG3 -0.20 0.03 0.00 -0.04 2.34 2.14 1acpA1 ASP 31 H -0.00 0.08 0.19 -0.55 8.40 8.12 1acpA1 ASP 31 HA -0.03 0.18 -0.20 -0.75 4.63 3.83 1acpA1 ASP 31 HB2 -0.01 -0.20 0.27 -0.04 2.71 2.73 1acpA1 ASP 31 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 1acpA1 LEU 32 H -0.01 -0.02 -0.37 -0.55 8.37 7.41 1acpA1 LEU 32 HA -0.01 0.24 0.86 -0.75 4.35 4.69 1acpA1 LEU 32 HG -0.00 -0.10 -0.06 -0.04 1.64 1.43 1acpA1 LEU 32 HB2 -0.01 0.05 0.18 -0.04 1.64 1.82 1acpA1 LEU 32 HB3 -0.00 0.01 0.02 -0.04 1.64 1.62 1acpA1 LEU 32 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.67 1acpA1 LEU 32 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1acpA1 GLY 33 H -0.03 0.45 -0.01 -0.55 8.43 8.29 1acpA1 GLY 33 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 1acpA1 GLY 33 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 1acpA1 ALA 34 H -0.02 0.00 0.07 -0.55 8.40 7.91 1acpA1 ALA 34 HA -0.01 0.12 0.47 -0.75 4.34 4.16 1acpA1 ALA 34 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1acpA1 ASP 35 H -0.01 0.14 0.19 -0.55 8.40 8.18 1acpA1 ASP 35 HA 0.00 0.21 0.90 -0.75 4.63 4.98 1acpA1 ASP 35 HB2 0.02 0.10 0.11 -0.04 2.71 2.89 1acpA1 ASP 35 HB3 0.04 -0.01 0.18 -0.04 2.70 2.87 1acpA1 SER 36 H -0.00 0.22 0.14 -0.55 8.46 8.26 1acpA1 SER 36 HA -0.03 0.16 0.33 -0.75 4.49 4.19 1acpA1 SER 36 HB2 -0.01 0.13 0.13 -0.04 3.95 4.16 1acpA1 SER 36 HB3 -0.00 -0.09 0.21 -0.04 3.93 4.00 1acpA1 LEU 37 H 0.01 0.17 0.08 -0.55 8.37 8.08 1acpA1 LEU 37 HA 0.02 0.05 0.26 -0.75 4.35 3.92 1acpA1 LEU 37 HG 0.01 0.07 0.01 -0.04 1.64 1.70 1acpA1 LEU 37 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1acpA1 LEU 37 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 1acpA1 LEU 37 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1acpA1 LEU 37 HD23 0.03 0.03 -0.19 -0.04 0.89 0.71 1acpA1 ASP 38 H 0.05 0.07 -0.49 -0.55 8.40 7.48 1acpA1 ASP 38 HA 0.09 0.09 0.46 -0.75 4.63 4.51 1acpA1 ASP 38 HB2 0.09 -0.02 0.06 -0.04 2.71 2.79 1acpA1 ASP 38 HB3 0.13 0.05 0.09 -0.04 2.70 2.94 1acpA1 THR 39 H 0.07 0.30 -0.01 -0.55 8.28 8.10 1acpA1 THR 39 HA 0.33 0.03 0.43 -0.75 4.39 4.42 1acpA1 THR 39 HB -0.11 0.16 0.20 -0.04 4.32 4.53 1acpA1 THR 39 HG23 -0.30 -0.00 -0.07 -0.04 1.22 0.81 1acpA1 VAL 40 H 0.03 0.52 -0.14 -0.55 8.24 8.09 1acpA1 VAL 40 HA 0.03 0.05 0.31 -0.75 4.13 3.76 1acpA1 VAL 40 HB 0.02 -0.05 0.09 -0.04 2.12 2.15 1acpA1 VAL 40 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1acpA1 VAL 40 HG23 -0.00 0.07 -0.08 -0.04 0.95 0.90 1acpA1 GLU 41 H 0.04 0.60 0.05 -0.55 8.60 8.75 1acpA1 GLU 41 HA 0.02 0.01 0.48 -0.75 4.29 4.04 1acpA1 GLU 41 HB2 0.02 -0.05 0.18 -0.04 2.09 2.21 1acpA1 GLU 41 HB3 0.04 0.19 0.24 -0.04 1.99 2.41 1acpA1 GLU 41 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 1acpA1 GLU 41 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1acpA1 LEU 42 H 0.11 0.63 -0.18 -0.55 8.37 8.38 1acpA1 LEU 42 HA -0.00 0.02 0.68 -0.75 4.35 4.30 1acpA1 LEU 42 HG -0.09 -0.03 0.03 -0.04 1.64 1.51 1acpA1 LEU 42 HB2 0.06 0.10 0.10 -0.04 1.64 1.85 1acpA1 LEU 42 HB3 0.24 0.06 0.09 -0.04 1.64 1.99 1acpA1 LEU 42 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.35 1acpA1 LEU 42 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 1acpA1 VAL 43 H 0.12 0.77 0.06 -0.55 8.24 8.65 1acpA1 VAL 43 HA 0.10 0.03 0.74 -0.75 4.13 4.25 1acpA1 VAL 43 HB 0.13 0.10 0.18 -0.04 2.12 2.48 1acpA1 VAL 43 HG13 0.04 0.02 0.07 -0.04 0.97 1.06 1acpA1 VAL 43 HG23 0.08 -0.02 0.03 -0.04 0.95 1.00 1acpA1 MET 44 H 0.04 0.69 -0.09 -0.55 8.47 8.56 1acpA1 MET 44 HA 0.01 0.00 0.57 -0.75 4.52 4.35 1acpA1 MET 44 HB2 0.01 0.26 0.28 -0.04 2.15 2.66 1acpA1 MET 44 HB3 0.00 -0.04 0.02 -0.04 2.03 1.96 1acpA1 MET 44 HG2 0.01 -0.05 0.03 -0.04 2.63 2.59 1acpA1 MET 44 HG3 0.02 0.25 0.03 -0.04 2.56 2.82 1acpA1 MET 44 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1acpA1 ALA 45 H -0.01 0.77 0.04 -0.55 8.40 8.65 1acpA1 ALA 45 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 1acpA1 ALA 45 HB3 -0.07 0.04 0.15 -0.04 1.41 1.49 1acpA1 LEU 46 H -0.06 0.76 -0.14 -0.55 8.37 8.38 1acpA1 LEU 46 HA -0.06 0.04 0.25 -0.75 4.35 3.83 1acpA1 LEU 46 HG -0.46 0.02 -0.10 -0.04 1.64 1.06 1acpA1 LEU 46 HB2 -1.67 -0.08 0.11 -0.04 1.64 -0.03 1acpA1 LEU 46 HB3 -0.56 0.12 -0.25 -0.04 1.64 0.91 1acpA1 LEU 46 HD13 -0.85 0.05 -0.32 -0.04 0.93 -0.23 1acpA1 LEU 46 HD23 -0.18 0.07 -0.11 -0.04 0.89 0.64 1acpA1 GLU 47 H 0.03 0.77 -0.05 -0.55 8.60 8.80 1acpA1 GLU 47 HA 0.08 -0.01 0.44 -0.75 4.29 4.05 1acpA1 GLU 47 HB2 0.04 0.06 0.23 -0.04 2.09 2.37 1acpA1 GLU 47 HB3 0.01 0.34 0.30 -0.04 1.99 2.60 1acpA1 GLU 47 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.14 1acpA1 GLU 47 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1acpA1 GLU 48 H -0.02 0.52 -0.07 -0.55 8.60 8.48 1acpA1 GLU 48 HA -0.00 0.02 0.39 -0.75 4.29 3.95 1acpA1 GLU 48 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 1acpA1 GLU 48 HB3 -0.05 0.13 0.17 -0.04 1.99 2.19 1acpA1 GLU 48 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1acpA1 GLU 48 HG3 -0.03 0.02 -0.23 -0.04 2.34 2.06 1acpA1 GLU 49 H -0.17 0.68 0.06 -0.55 8.60 8.64 1acpA1 GLU 49 HA -0.09 0.00 0.43 -0.75 4.29 3.87 1acpA1 GLU 49 HB2 -0.70 0.01 0.04 -0.04 2.09 1.40 1acpA1 GLU 49 HB3 -0.29 -0.15 0.03 -0.04 1.99 1.54 1acpA1 GLU 49 HG2 -0.21 0.29 0.06 -0.04 2.34 2.44 1acpA1 GLU 49 HG3 -0.24 -0.08 -0.05 -0.04 2.34 1.94 1acpA1 PHE 50 H -0.08 0.72 -0.13 -0.55 8.34 8.30 1acpA1 PHE 50 HA -0.08 -0.05 0.60 -0.75 4.62 4.33 1acpA1 PHE 50 HZ -0.03 0.04 -0.06 -0.04 7.32 7.23 1acpA1 PHE 50 HB2 -0.05 0.18 0.01 -0.04 3.15 3.25 1acpA1 PHE 50 HB3 -0.18 -0.01 0.04 -0.04 3.06 2.86 1acpA1 PHE 50 HD2 -0.03 0.00 -0.17 -0.04 7.28 7.03 1acpA1 PHE 50 HE2 -0.02 -0.13 -0.10 -0.04 7.38 7.09 1acpA1 ASP 51 H 0.07 0.49 0.03 -0.55 8.40 8.44 1acpA1 ASP 51 HA 0.05 -0.03 0.36 -0.75 4.63 4.26 1acpA1 ASP 51 HB2 0.05 -0.13 0.16 -0.04 2.71 2.75 1acpA1 ASP 51 HB3 0.04 0.10 -0.01 -0.04 2.70 2.79 1acpA1 THR 52 H 0.08 0.20 -0.04 -0.55 8.28 7.97 1acpA1 THR 52 HA 0.11 0.18 0.83 -0.75 4.39 4.76 1acpA1 THR 52 HB -0.01 0.25 -0.20 -0.04 4.32 4.32 1acpA1 THR 52 HG23 0.01 -0.04 -0.24 -0.04 1.22 0.91 1acpA1 GLU 53 H 0.15 0.32 0.21 -0.55 8.60 8.74 1acpA1 GLU 53 HA 0.06 0.11 0.64 -0.75 4.29 4.34 1acpA1 GLU 53 HB2 0.05 0.06 -0.10 -0.04 2.09 2.06 1acpA1 GLU 53 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1acpA1 GLU 53 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 1acpA1 GLU 53 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 1acpA1 ILE 54 H -0.01 0.15 0.04 -0.55 8.25 7.89 1acpA1 ILE 54 HA -0.12 0.28 0.98 -0.75 4.18 4.56 1acpA1 ILE 54 HB -0.13 -0.05 0.08 -0.04 1.89 1.74 1acpA1 ILE 54 HG12 -0.13 0.16 -0.38 -0.04 1.49 1.10 1acpA1 ILE 54 HG13 0.04 -0.14 -0.57 -0.04 1.21 0.50 1acpA1 ILE 54 HG23 -0.66 0.03 -0.18 -0.04 0.93 0.07 1acpA1 ILE 54 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 1acpA1 PRO 55 HA -0.04 0.09 0.57 -0.51 4.44 4.54 1acpA1 PRO 55 HB2 -0.03 -0.05 0.09 -0.04 2.28 2.25 1acpA1 PRO 55 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1acpA1 PRO 55 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 1acpA1 PRO 55 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1acpA1 PRO 55 HD2 -0.00 0.21 0.20 -0.04 3.68 4.05 1acpA1 PRO 55 HD3 0.01 0.13 -0.13 -0.04 3.65 3.61 1acpA1 ASP 56 H -0.04 0.22 0.17 -0.55 8.40 8.20 1acpA1 ASP 56 HA -0.07 0.12 0.22 -0.75 4.63 4.15 1acpA1 ASP 56 HB2 -0.03 0.04 0.10 -0.04 2.71 2.79 1acpA1 ASP 56 HB3 -0.03 -0.00 0.14 -0.04 2.70 2.76 1acpA1 GLU 57 H -0.03 0.07 -0.26 -0.55 8.60 7.83 1acpA1 GLU 57 HA -0.01 0.16 0.74 -0.75 4.29 4.43 1acpA1 GLU 57 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1acpA1 GLU 57 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 1acpA1 GLU 57 HG2 0.01 0.07 -0.18 -0.04 2.34 2.20 1acpA1 GLU 57 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1acpA1 GLU 58 H -0.03 0.08 -0.08 -0.55 8.60 8.02 1acpA1 GLU 58 HA 0.08 0.16 0.31 -0.75 4.29 4.09 1acpA1 GLU 58 HB2 0.30 0.13 0.05 -0.04 2.09 2.53 1acpA1 GLU 58 HB3 0.07 -0.04 0.05 -0.04 1.99 2.03 1acpA1 GLU 58 HG2 -0.15 -0.01 0.05 -0.04 2.34 2.19 1acpA1 GLU 58 HG3 -0.66 0.05 -0.13 -0.04 2.34 1.55 1acpA1 ALA 59 H -0.18 0.28 -0.21 -0.55 8.40 7.74 1acpA1 ALA 59 HA -0.20 0.05 0.41 -0.75 4.34 3.85 1acpA1 ALA 59 HB3 -0.11 -0.04 -0.01 -0.04 1.41 1.20 1acpA1 GLU 60 H -0.03 0.24 -0.56 -0.55 8.60 7.70 1acpA1 GLU 60 HA -0.01 0.04 0.27 -0.75 4.29 3.84 1acpA1 GLU 60 HB2 0.02 0.18 -0.18 -0.04 2.09 2.07 1acpA1 GLU 60 HB3 0.02 0.15 -0.13 -0.04 1.99 1.99 1acpA1 GLU 60 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1acpA1 GLU 60 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1acpA1 LYS 61 H -0.03 0.10 -0.29 -0.55 8.42 7.64 1acpA1 LYS 61 HA -0.02 -0.01 0.19 -0.75 4.32 3.73 1acpA1 LYS 61 HB2 -0.01 -0.03 -0.14 -0.04 1.87 1.66 1acpA1 LYS 61 HB3 -0.00 0.21 0.19 -0.04 1.79 2.14 1acpA1 LYS 61 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 1acpA1 LYS 61 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1acpA1 LYS 61 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1acpA1 LYS 61 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1acpA1 LYS 61 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1acpA1 LYS 61 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1acpA1 ILE 62 H -0.03 0.05 -0.18 -0.55 8.25 7.54 1acpA1 ILE 62 HA 0.02 -0.07 0.35 -0.75 4.18 3.73 1acpA1 ILE 62 HB -0.02 0.04 0.13 -0.04 1.89 2.00 1acpA1 ILE 62 HG12 0.01 0.08 -0.11 -0.04 1.49 1.44 1acpA1 ILE 62 HG13 -0.06 -0.12 0.02 -0.04 1.21 1.02 1acpA1 ILE 62 HG23 0.06 -0.03 -0.05 -0.04 0.93 0.87 1acpA1 ILE 62 HD13 -0.13 0.03 -0.03 -0.04 0.88 0.71 1acpA1 THR 63 H 0.01 0.26 0.25 -0.55 8.28 8.25 1acpA1 THR 63 HA -0.05 0.17 0.68 -0.75 4.39 4.44 1acpA1 THR 63 HB -0.02 -0.11 0.15 -0.04 4.32 4.30 1acpA1 THR 63 HG23 -0.01 0.08 0.07 -0.04 1.22 1.32 1acpA1 THR 64 H 0.06 -0.03 -0.32 -0.55 8.28 7.44 1acpA1 THR 64 HA 0.15 0.03 0.17 -0.75 4.39 3.98 1acpA1 THR 64 HB -0.15 0.08 -0.01 -0.04 4.32 4.19 1acpA1 THR 64 HG23 0.32 0.01 0.06 -0.04 1.22 1.57 1acpA1 VAL 65 H 0.14 0.02 -0.34 -0.55 8.24 7.51 1acpA1 VAL 65 HA 0.16 0.32 0.79 -0.75 4.13 4.65 1acpA1 VAL 65 HB 0.13 0.17 0.04 -0.04 2.12 2.43 1acpA1 VAL 65 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1acpA1 VAL 65 HG23 0.33 0.06 -0.48 -0.04 0.95 0.83 1acpA1 GLN 66 H 0.07 0.31 0.09 -0.55 8.47 8.40 1acpA1 GLN 66 HA 0.04 0.08 0.25 -0.75 4.36 3.98 1acpA1 GLN 66 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.89 1acpA1 GLN 66 HE22 0.02 -0.01 -0.22 -0.04 7.69 7.43 1acpA1 GLN 66 HB2 0.04 -0.08 0.10 -0.04 2.15 2.17 1acpA1 GLN 66 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1acpA1 GLN 66 HG2 0.03 0.02 0.05 -0.04 2.40 2.47 1acpA1 GLN 66 HG3 0.05 0.04 0.10 -0.04 2.39 2.53 1acpA1 ALA 67 H 0.07 0.00 -0.55 -0.55 8.40 7.37 1acpA1 ALA 67 HA 0.06 0.19 0.51 -0.75 4.34 4.34 1acpA1 ALA 67 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1acpA1 ALA 68 H 0.10 -0.05 -0.00 -0.55 8.40 7.90 1acpA1 ALA 68 HA 0.25 0.15 0.55 -0.75 4.34 4.53 1acpA1 ALA 68 HB3 0.18 0.03 -0.01 -0.04 1.41 1.57 1acpA1 ILE 69 H 0.09 0.51 -0.29 -0.55 8.25 8.01 1acpA1 ILE 69 HA -0.05 0.06 0.42 -0.75 4.18 3.86 1acpA1 ILE 69 HB 0.04 -0.13 -0.05 -0.04 1.89 1.71 1acpA1 ILE 69 HG12 0.07 0.03 -0.06 -0.04 1.49 1.48 1acpA1 ILE 69 HG13 0.09 0.14 -0.18 -0.04 1.21 1.22 1acpA1 ILE 69 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 1acpA1 ILE 69 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.66 1acpA1 ASP 70 H 0.03 0.66 -0.04 -0.55 8.40 8.50 1acpA1 ASP 70 HA -0.01 -0.04 0.42 -0.75 4.63 4.24 1acpA1 ASP 70 HB2 0.02 -0.01 0.22 -0.04 2.71 2.90 1acpA1 ASP 70 HB3 0.05 0.09 0.21 -0.04 2.70 3.00 1acpA1 TYR 71 H 0.14 0.56 -0.45 -0.55 8.29 7.98 1acpA1 TYR 71 HA -0.00 0.01 0.50 -0.75 4.56 4.32 1acpA1 TYR 71 HB2 0.00 0.25 0.14 -0.04 3.06 3.42 1acpA1 TYR 71 HB3 -0.03 0.08 0.26 -0.04 2.98 3.26 1acpA1 TYR 71 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1acpA1 TYR 71 HE2 0.05 -0.03 -0.13 -0.04 6.85 6.70 1acpA1 ILE 72 H -0.23 0.76 0.05 -0.55 8.25 8.28 1acpA1 ILE 72 HA -0.77 0.02 0.42 -0.75 4.18 3.10 1acpA1 ILE 72 HB -0.45 0.11 0.23 -0.04 1.89 1.73 1acpA1 ILE 72 HG12 -0.24 0.35 0.08 -0.04 1.49 1.64 1acpA1 ILE 72 HG13 -1.12 -0.12 -0.06 -0.04 1.21 -0.13 1acpA1 ILE 72 HG23 -1.10 -0.02 -0.13 -0.04 0.93 -0.36 1acpA1 ILE 72 HD13 -0.68 -0.01 -0.07 -0.04 0.88 0.08 1acpA1 ASN 73 H -0.18 0.70 -0.17 -0.55 8.53 8.34 1acpA1 ASN 73 HA -0.10 -0.02 0.44 -0.75 4.76 4.32 1acpA1 ASN 73 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1acpA1 ASN 73 HD22 -0.02 -0.07 -0.08 -0.04 7.74 7.53 1acpA1 ASN 73 HB2 -0.05 0.17 0.19 -0.04 2.88 3.15 1acpA1 ASN 73 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.65 1acpA1 GLY 74 H -0.06 0.74 0.02 -0.55 8.43 8.58 1acpA1 GLY 74 HA2 -0.03 -0.07 0.39 -0.51 4.01 3.79 1acpA1 GLY 74 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 1acpA1 HIS 75 H -0.16 0.45 -0.39 -0.55 8.41 7.75 1acpA1 HIS 75 HA -0.12 -0.08 0.46 -0.75 4.63 4.14 1acpA1 HIS 75 HD2 0.02 -0.11 -0.02 -0.04 6.97 6.81 1acpA1 HIS 75 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 1acpA1 HIS 75 HB2 -0.74 -0.06 0.01 -0.04 3.26 2.43 1acpA1 HIS 75 HB3 -0.47 0.03 0.29 -0.04 3.20 3.01 1acpA1 GLN 76 H -0.02 0.51 0.20 -0.55 8.47 8.61 1acpA1 GLN 76 HA -0.04 0.04 0.41 -0.75 4.36 4.02 1acpA1 GLN 76 HE21 -0.01 0.10 0.17 -0.04 6.97 7.19 1acpA1 GLN 76 HE22 -0.02 -0.03 0.16 -0.04 7.69 7.76 1acpA1 GLN 76 HB2 -0.04 0.14 -0.25 -0.04 2.15 1.96 1acpA1 GLN 76 HB3 -0.04 0.14 0.17 -0.04 2.02 2.25 1acpA1 GLN 76 HG2 -0.02 -0.09 -0.01 -0.04 2.40 2.24 1acpA1 GLN 76 HG3 -0.01 -0.11 -0.05 -0.04 2.39 2.17 1acpA1 ALA 77 H 0.00 0.23 0.06 -0.55 8.40 8.14 1acpA1 ALA 77 HA 0.03 0.16 0.20 -0.75 4.34 3.98 1acpA1 ALA 77 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26