============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 12.338 16.601 2.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aciA6 MET 1 HA 0.04 -0.05 0.19 -0.75 4.52 3.94 1aciA6 MET 1 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 1aciA6 MET 1 HB3 0.08 -0.11 0.01 -0.04 2.03 1.97 1aciA6 MET 1 HG2 0.02 0.01 0.03 -0.04 2.63 2.65 1aciA6 MET 1 HG3 0.02 0.00 0.05 -0.04 2.56 2.60 1aciA6 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 1aciA6 THR 2 H 0.08 0.11 0.03 -0.55 8.28 7.95 1aciA6 THR 2 HA 0.04 0.25 0.84 -0.75 4.39 4.77 1aciA6 THR 2 HB 0.05 -0.02 0.19 -0.04 4.32 4.51 1aciA6 THR 2 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1aciA6 PHE 3 H 0.16 0.17 -0.30 -0.55 8.34 7.82 1aciA6 PHE 3 HA 0.00 0.20 0.89 -0.75 4.62 4.95 1aciA6 PHE 3 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.06 1aciA6 PHE 3 HB3 0.00 0.00 0.15 -0.04 3.06 3.18 1aciA6 PHE 3 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 1aciA6 PHE 3 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1aciA6 PHE 3 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1aciA6 ILE 4 H -0.25 0.25 -0.03 -0.55 8.25 7.68 1aciA6 ILE 4 HA -0.06 0.14 0.74 -0.75 4.18 4.24 1aciA6 ILE 4 HB -0.06 0.03 -0.04 -0.04 1.89 1.77 1aciA6 ILE 4 HG12 -0.06 -0.01 -0.16 -0.04 1.49 1.22 1aciA6 ILE 4 HG13 -0.05 0.01 -0.15 -0.04 1.21 0.98 1aciA6 ILE 4 HG23 -0.14 -0.01 0.07 -0.04 0.93 0.82 1aciA6 ILE 4 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 1aciA6 THR 5 H -0.05 0.21 0.08 -0.55 8.28 7.98 1aciA6 THR 5 HA -0.18 0.05 0.41 -0.75 4.39 3.92 1aciA6 THR 5 HB 0.08 0.03 0.10 -0.04 4.32 4.49 1aciA6 THR 5 HG23 0.02 0.02 0.16 -0.04 1.22 1.37 1aciA6 LYS 6 H -0.15 0.38 0.19 -0.55 8.42 8.29 1aciA6 LYS 6 HA -0.05 0.16 0.78 -0.75 4.32 4.46 1aciA6 LYS 6 HB2 -0.10 0.07 0.13 -0.04 1.87 1.94 1aciA6 LYS 6 HB3 -0.05 0.00 0.16 -0.04 1.79 1.85 1aciA6 LYS 6 HG2 -0.06 -0.03 -0.23 -0.04 1.46 1.09 1aciA6 LYS 6 HG3 -0.05 -0.01 -0.02 -0.04 1.46 1.33 1aciA6 LYS 6 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1aciA6 LYS 6 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1aciA6 LYS 6 HE2 -0.03 -0.03 -0.12 -0.04 2.99 2.77 1aciA6 LYS 6 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1aciA6 THR 7 H -0.03 0.26 -0.16 -0.55 8.28 7.81 1aciA6 THR 7 HA -0.01 -0.01 0.33 -0.75 4.39 3.95 1aciA6 THR 7 HB -0.01 -0.03 0.28 -0.04 4.32 4.52 1aciA6 THR 7 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 1aciA6 PRO 8 HA -0.02 0.15 0.36 -0.51 4.44 4.43 1aciA6 PRO 8 HB2 0.05 0.03 -0.05 -0.04 2.28 2.27 1aciA6 PRO 8 HB3 -0.04 0.04 0.02 -0.04 2.02 2.01 1aciA6 PRO 8 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 1aciA6 PRO 8 HG3 0.00 -0.00 -0.00 -0.04 2.03 1.99 1aciA6 PRO 8 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 1aciA6 PRO 8 HD3 -0.04 -0.04 -0.34 -0.04 3.65 3.19 1aciA6 PRO 9 HA 0.02 0.11 0.45 -0.51 4.44 4.50 1aciA6 PRO 9 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 1aciA6 PRO 9 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1aciA6 PRO 9 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1aciA6 PRO 9 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 1aciA6 PRO 9 HD2 0.00 -0.06 -0.13 -0.04 3.68 3.46 1aciA6 PRO 9 HD3 0.02 0.15 0.10 -0.04 3.65 3.88 1aciA6 ALA 10 H 0.00 0.13 -0.29 -0.55 8.40 7.70 1aciA6 ALA 10 HA 0.00 0.00 0.27 -0.75 4.34 3.85 1aciA6 ALA 10 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 1aciA6 ALA 11 H -0.00 0.22 -0.28 -0.55 8.40 7.79 1aciA6 ALA 11 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1aciA6 ALA 11 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1aciA6 VAL 12 H 0.01 0.18 -0.03 -0.55 8.24 7.85 1aciA6 VAL 12 HA 0.01 -0.01 0.35 -0.75 4.13 3.72 1aciA6 VAL 12 HB 0.01 0.02 0.24 -0.04 2.12 2.35 1aciA6 VAL 12 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1aciA6 VAL 12 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 1aciA6 LEU 13 H 0.01 0.50 -0.32 -0.55 8.37 8.01 1aciA6 LEU 13 HA 0.00 -0.00 0.31 -0.75 4.35 3.91 1aciA6 LEU 13 HB2 0.00 0.25 0.06 -0.04 1.64 1.91 1aciA6 LEU 13 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1aciA6 LEU 13 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 1aciA6 LEU 13 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.61 1aciA6 LEU 13 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1aciA6 LEU 14 H 0.00 0.42 -0.00 -0.55 8.37 8.24 1aciA6 LEU 14 HA 0.00 -0.07 0.37 -0.75 4.35 3.90 1aciA6 LEU 14 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 1aciA6 LEU 14 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 1aciA6 LEU 14 HG 0.00 -0.04 0.03 -0.04 1.64 1.58 1aciA6 LEU 14 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1aciA6 LEU 14 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 1aciA6 LYS 15 H 0.00 0.42 -0.89 -0.55 8.42 7.40 1aciA6 LYS 15 HA 0.00 -0.09 0.51 -0.75 4.32 3.99 1aciA6 LYS 15 HB2 0.00 0.16 0.12 -0.04 1.87 2.12 1aciA6 LYS 15 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 1aciA6 LYS 15 HG2 0.00 -0.13 0.11 -0.04 1.46 1.40 1aciA6 LYS 15 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1aciA6 LYS 15 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 1aciA6 LYS 15 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 1aciA6 LYS 15 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1aciA6 LYS 15 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1aciA6 LYS 16 H 0.00 0.62 0.08 -0.55 8.42 8.57 1aciA6 LYS 16 HA 0.00 0.07 0.43 -0.75 4.32 4.07 1aciA6 LYS 16 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1aciA6 LYS 16 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1aciA6 LYS 16 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 1aciA6 LYS 16 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 1aciA6 LYS 16 HD2 0.01 0.00 -0.17 -0.04 1.69 1.49 1aciA6 LYS 16 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1aciA6 LYS 16 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1aciA6 LYS 16 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1aciA6 ALA 17 H 0.00 0.25 -0.38 -0.55 8.40 7.72 1aciA6 ALA 17 HA 0.00 -0.03 0.33 -0.75 4.34 3.88 1aciA6 ALA 17 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1aciA6 ALA 18 H 0.00 0.20 -0.11 -0.55 8.40 7.95 1aciA6 ALA 18 HA 0.00 0.09 0.55 -0.75 4.34 4.23 1aciA6 ALA 18 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 1aciA6 GLY 19 H 0.00 -0.11 0.12 -0.55 8.43 7.89 1aciA6 GLY 19 HA2 0.00 0.14 0.20 -0.51 4.01 3.84 1aciA6 GLY 19 HA3 0.00 0.15 0.66 -0.51 4.01 4.31 1aciA6 ILE 20 H 0.00 0.04 0.18 -0.55 8.25 7.93 1aciA6 ILE 20 HA 0.00 0.04 0.38 -0.75 4.18 3.84 1aciA6 ILE 20 HB 0.00 -0.11 0.22 -0.04 1.89 1.96 1aciA6 ILE 20 HG12 0.00 -0.00 0.21 -0.04 1.49 1.66 1aciA6 ILE 20 HG13 0.00 0.04 0.09 -0.04 1.21 1.30 1aciA6 ILE 20 HG23 0.00 0.01 -0.00 -0.04 0.93 0.89 1aciA6 ILE 20 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1aciA6 GLU 21 H 0.00 0.04 -0.00 -0.55 8.60 8.10 1aciA6 GLU 21 HA 0.00 0.04 0.60 -0.75 4.29 4.18 1aciA6 GLU 21 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 1aciA6 GLU 21 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 1aciA6 GLU 21 HG2 0.00 0.14 -0.09 -0.04 2.34 2.35 1aciA6 GLU 21 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.22 1aciA6 SER 22 H 0.00 0.07 0.17 -0.55 8.46 8.16 1aciA6 SER 22 HA 0.00 0.26 0.79 -0.75 4.49 4.79 1aciA6 SER 22 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 1aciA6 SER 22 HB3 0.00 -0.16 0.16 -0.04 3.93 3.89 1aciA6 GLY 23 H 0.00 0.18 0.13 -0.55 8.43 8.19 1aciA6 GLY 23 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 1aciA6 GLY 23 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1aciA6 SER 24 H 0.00 -0.12 -0.66 -0.55 8.46 7.14 1aciA6 SER 24 HA 0.00 -0.01 0.19 -0.75 4.49 3.92 1aciA6 SER 24 HB2 0.00 0.21 0.22 -0.04 3.95 4.34 1aciA6 SER 24 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 1aciA6 GLY 25 H 0.00 0.12 0.04 -0.55 8.43 8.05 1aciA6 GLY 25 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1aciA6 GLY 25 HA3 0.00 0.15 0.64 -0.51 4.01 4.29 1aciA6 GLU 26 H 0.00 0.32 -0.04 -0.55 8.60 8.33 1aciA6 GLU 26 HA 0.00 0.23 0.89 -0.75 4.29 4.66 1aciA6 GLU 26 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1aciA6 GLU 26 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 1aciA6 GLU 26 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1aciA6 GLU 26 HG3 0.00 0.04 0.13 -0.04 2.34 2.47 1aciA6 PRO 27 HA 0.00 0.02 0.43 -0.51 4.44 4.39 1aciA6 PRO 27 HB2 0.00 0.11 -0.08 -0.04 2.28 2.26 1aciA6 PRO 27 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.94 1aciA6 PRO 27 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1aciA6 PRO 27 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 1aciA6 PRO 27 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1aciA6 PRO 27 HD3 0.00 0.30 -0.38 -0.04 3.65 3.53 1aciA6 ASN 28 H 0.00 0.12 0.14 -0.55 8.53 8.24 1aciA6 ASN 28 HA 0.00 -0.02 0.34 -0.75 4.76 4.33 1aciA6 ASN 28 HB2 0.00 -0.00 0.11 -0.04 2.88 2.95 1aciA6 ASN 28 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1aciA6 ASN 28 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1aciA6 ASN 28 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1aciA6 ARG 29 H 0.00 0.06 0.18 -0.55 8.46 8.15 1aciA6 ARG 29 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1aciA6 ARG 29 HB2 0.00 -0.02 0.07 -0.04 1.90 1.92 1aciA6 ARG 29 HB3 0.00 0.01 0.14 -0.04 1.80 1.92 1aciA6 ARG 29 HG2 0.00 0.01 0.14 -0.04 1.67 1.78 1aciA6 ARG 29 HG3 0.00 -0.02 0.17 -0.04 1.67 1.78 1aciA6 ARG 29 HD2 0.00 -0.00 0.07 -0.04 3.22 3.24 1aciA6 ARG 29 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 1aciA6 ASN 30 H 0.00 0.26 0.29 -0.55 8.53 8.53 1aciA6 ASN 30 HA 0.00 -0.07 0.43 -0.75 4.76 4.36 1aciA6 ASN 30 HB2 0.00 -0.04 0.08 -0.04 2.88 2.87 1aciA6 ASN 30 HB3 0.00 0.14 -0.34 -0.04 2.79 2.55 1aciA6 ASN 30 HD21 0.00 -0.11 -0.04 -0.04 7.03 6.83 1aciA6 ASN 30 HD22 0.00 0.46 -0.32 -0.04 7.74 7.84 1aciA6 LYS 31 H 0.00 0.06 0.12 -0.55 8.42 8.05 1aciA6 LYS 31 HA 0.00 0.16 0.73 -0.75 4.32 4.46 1aciA6 LYS 31 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1aciA6 LYS 31 HB3 0.00 0.00 0.16 -0.04 1.79 1.92 1aciA6 LYS 31 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 1aciA6 LYS 31 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1aciA6 LYS 31 HD2 0.00 -0.18 0.17 -0.04 1.69 1.64 1aciA6 LYS 31 HD3 0.00 0.05 0.05 -0.04 1.68 1.73 1aciA6 LYS 31 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1aciA6 LYS 31 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1aciA6 VAL 32 H 0.00 0.03 0.13 -0.55 8.24 7.85 1aciA6 VAL 32 HA 0.00 0.12 0.37 -0.75 4.13 3.86 1aciA6 VAL 32 HB 0.00 -0.03 0.16 -0.04 2.12 2.21 1aciA6 VAL 32 HG13 0.00 0.01 0.04 -0.04 0.97 0.99 1aciA6 VAL 32 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 1aciA6 ALA 33 H 0.00 0.20 0.21 -0.55 8.40 8.26 1aciA6 ALA 33 HA 0.00 0.09 0.56 -0.75 4.34 4.23 1aciA6 ALA 33 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 1aciA6 THR 34 H 0.00 0.11 0.11 -0.55 8.28 7.96 1aciA6 THR 34 HA 0.00 0.35 0.71 -0.75 4.39 4.69 1aciA6 THR 34 HB 0.00 -0.01 -0.28 -0.04 4.32 3.98 1aciA6 THR 34 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1aciA6 ILE 35 H 0.00 0.32 0.26 -0.55 8.25 8.28 1aciA6 ILE 35 HA 0.00 0.20 0.85 -0.75 4.18 4.47 1aciA6 ILE 35 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 1aciA6 ILE 35 HG12 0.00 0.08 0.02 -0.04 1.49 1.55 1aciA6 ILE 35 HG13 0.00 -0.11 -0.14 -0.04 1.21 0.92 1aciA6 ILE 35 HG23 0.00 0.07 -0.13 -0.04 0.93 0.83 1aciA6 ILE 35 HD13 0.00 0.02 -0.06 -0.04 0.88 0.81 1aciA6 LYS 36 H 0.00 0.16 0.17 -0.55 8.42 8.19 1aciA6 LYS 36 HA 0.00 0.16 0.62 -0.75 4.32 4.34 1aciA6 LYS 36 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1aciA6 LYS 36 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 1aciA6 LYS 36 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1aciA6 LYS 36 HG3 0.00 0.05 0.10 -0.04 1.46 1.57 1aciA6 LYS 36 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1aciA6 LYS 36 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1aciA6 LYS 36 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1aciA6 LYS 36 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 1aciA6 ARG 37 H 0.00 0.33 0.24 -0.55 8.46 8.48 1aciA6 ARG 37 HA 0.00 0.07 0.45 -0.75 4.34 4.11 1aciA6 ARG 37 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 1aciA6 ARG 37 HB3 0.00 0.10 0.17 -0.04 1.80 2.03 1aciA6 ARG 37 HG2 0.00 0.18 0.16 -0.04 1.67 1.97 1aciA6 ARG 37 HG3 0.00 -0.07 -0.06 -0.04 1.67 1.49 1aciA6 ARG 37 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 1aciA6 ARG 37 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1aciA6 ASP 38 H 0.00 0.04 -0.59 -0.55 8.40 7.30 1aciA6 ASP 38 HA 0.00 0.06 0.30 -0.75 4.63 4.23 1aciA6 ASP 38 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 1aciA6 ASP 38 HB3 0.00 0.06 -0.08 -0.04 2.70 2.64 1aciA6 LYS 39 H 0.00 0.26 -0.45 -0.55 8.42 7.68 1aciA6 LYS 39 HA 0.00 0.05 0.44 -0.75 4.32 4.05 1aciA6 LYS 39 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1aciA6 LYS 39 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1aciA6 LYS 39 HG2 0.00 0.02 -0.07 -0.04 1.46 1.38 1aciA6 LYS 39 HG3 0.00 -0.08 0.04 -0.04 1.46 1.38 1aciA6 LYS 39 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1aciA6 LYS 39 HD3 0.00 0.08 -0.02 -0.04 1.68 1.70 1aciA6 LYS 39 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1aciA6 LYS 39 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 1aciA6 VAL 40 H 0.00 0.16 -0.04 -0.55 8.24 7.81 1aciA6 VAL 40 HA 0.00 -0.02 0.28 -0.75 4.13 3.64 1aciA6 VAL 40 HB 0.00 0.12 0.10 -0.04 2.12 2.30 1aciA6 VAL 40 HG13 -0.00 -0.04 0.05 -0.04 0.97 0.94 1aciA6 VAL 40 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1aciA6 ARG 41 H 0.00 0.33 -0.84 -0.55 8.46 7.40 1aciA6 ARG 41 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1aciA6 ARG 41 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 1aciA6 ARG 41 HB3 0.00 0.01 -0.02 -0.04 1.80 1.74 1aciA6 ARG 41 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 1aciA6 ARG 41 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.54 1aciA6 ARG 41 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1aciA6 ARG 41 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1aciA6 GLU 42 H 0.00 0.42 0.09 -0.55 8.60 8.56 1aciA6 GLU 42 HA 0.00 0.08 0.56 -0.75 4.29 4.18 1aciA6 GLU 42 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1aciA6 GLU 42 HB3 0.00 -0.03 0.25 -0.04 1.99 2.16 1aciA6 GLU 42 HG2 0.00 -0.01 -0.27 -0.04 2.34 2.03 1aciA6 GLU 42 HG3 0.00 0.00 -0.02 -0.04 2.34 2.28 1aciA6 ILE 43 H 0.00 0.33 0.09 -0.55 8.25 8.12 1aciA6 ILE 43 HA 0.00 0.03 0.28 -0.75 4.18 3.74 1aciA6 ILE 43 HB 0.00 -0.01 -0.10 -0.04 1.89 1.74 1aciA6 ILE 43 HG12 0.00 0.01 0.00 -0.04 1.49 1.47 1aciA6 ILE 43 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 1aciA6 ILE 43 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 1aciA6 ILE 43 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1aciA6 ALA 44 H 0.00 0.26 -0.59 -0.55 8.40 7.53 1aciA6 ALA 44 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1aciA6 ALA 44 HB3 0.00 -0.03 0.04 -0.04 1.41 1.39 1aciA6 GLU 45 H 0.00 0.41 -0.23 -0.55 8.60 8.23 1aciA6 GLU 45 HA 0.00 -0.05 0.42 -0.75 4.29 3.90 1aciA6 GLU 45 HB2 0.00 0.18 0.33 -0.04 2.09 2.56 1aciA6 GLU 45 HB3 0.00 -0.09 0.08 -0.04 1.99 1.94 1aciA6 GLU 45 HG2 0.00 -0.09 0.14 -0.04 2.34 2.35 1aciA6 GLU 45 HG3 0.00 0.06 0.17 -0.04 2.34 2.53 1aciA6 LEU 46 H 0.00 0.39 -0.95 -0.55 8.37 7.27 1aciA6 LEU 46 HA 0.00 0.06 0.60 -0.75 4.35 4.26 1aciA6 LEU 46 HB2 0.00 0.22 0.11 -0.04 1.64 1.93 1aciA6 LEU 46 HB3 0.00 -0.08 0.19 -0.04 1.64 1.71 1aciA6 LEU 46 HG 0.00 0.00 -0.10 -0.04 1.64 1.50 1aciA6 LEU 46 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1aciA6 LEU 46 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1aciA6 LYS 47 H 0.00 0.30 -0.64 -0.55 8.42 7.52 1aciA6 LYS 47 HA 0.00 0.16 0.60 -0.75 4.32 4.33 1aciA6 LYS 47 HB2 -0.00 0.14 -0.03 -0.04 1.87 1.94 1aciA6 LYS 47 HB3 -0.00 -0.17 0.08 -0.04 1.79 1.65 1aciA6 LYS 47 HG2 0.00 0.25 -0.07 -0.04 1.46 1.61 1aciA6 LYS 47 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.28 1aciA6 LYS 47 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 1aciA6 LYS 47 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1aciA6 LYS 47 HE2 -0.00 0.08 0.04 -0.04 2.99 3.06 1aciA6 LYS 47 HE3 -0.00 0.03 0.06 -0.04 2.99 3.04 1aciA6 MET 48 H 0.00 0.24 -0.04 -0.55 8.47 8.12 1aciA6 MET 48 HA -0.00 -0.02 0.34 -0.75 4.52 4.09 1aciA6 MET 48 HB2 0.00 0.10 0.19 -0.04 2.15 2.40 1aciA6 MET 48 HB3 0.00 -0.00 -0.00 -0.04 2.03 1.99 1aciA6 MET 48 HG2 0.00 0.00 0.06 -0.04 2.63 2.65 1aciA6 MET 48 HG3 0.00 0.02 0.09 -0.04 2.56 2.63 1aciA6 MET 48 HE3 0.00 0.01 0.06 -0.04 2.10 2.14 1aciA6 PRO 49 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1aciA6 PRO 49 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 1aciA6 PRO 49 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1aciA6 PRO 49 HG2 0.00 0.06 -0.01 -0.04 2.03 2.05 1aciA6 PRO 49 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1aciA6 PRO 49 HD2 0.00 0.00 -0.39 -0.04 3.68 3.25 1aciA6 PRO 49 HD3 0.00 0.10 0.06 -0.04 3.65 3.77 1aciA6 ASP 50 H -0.00 0.26 0.07 -0.55 8.40 8.19 1aciA6 ASP 50 HA -0.00 0.10 0.58 -0.75 4.63 4.55 1aciA6 ASP 50 HB2 -0.00 0.12 -0.24 -0.04 2.71 2.54 1aciA6 ASP 50 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 1aciA6 LEU 51 H -0.00 0.29 0.11 -0.55 8.37 8.22 1aciA6 LEU 51 HA -0.00 0.28 0.89 -0.75 4.35 4.76 1aciA6 LEU 51 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 1aciA6 LEU 51 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.63 1aciA6 LEU 51 HG -0.00 -0.15 -0.06 -0.04 1.64 1.39 1aciA6 LEU 51 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1aciA6 LEU 51 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 1aciA6 ASN 52 H -0.00 0.15 -0.24 -0.55 8.53 7.89 1aciA6 ASN 52 HA -0.00 0.09 0.30 -0.75 4.76 4.39 1aciA6 ASN 52 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.96 1aciA6 ASN 52 HB3 -0.00 0.01 -0.03 -0.04 2.79 2.73 1aciA6 ASN 52 HD21 -0.00 -0.11 0.04 -0.04 7.03 6.92 1aciA6 ASN 52 HD22 -0.00 -0.05 -0.06 -0.04 7.74 7.58 1aciA6 ALA 53 H -0.00 -0.05 -0.77 -0.55 8.40 7.03 1aciA6 ALA 53 HA -0.00 -0.06 0.36 -0.75 4.34 3.88 1aciA6 ALA 53 HB3 -0.00 -0.01 -0.09 -0.04 1.41 1.28 1aciA6 ALA 54 H -0.00 -0.00 0.29 -0.55 8.40 8.14 1aciA6 ALA 54 HA -0.00 0.20 0.43 -0.75 4.34 4.21 1aciA6 ALA 54 HB3 -0.00 -0.08 0.22 -0.04 1.41 1.51 1aciA6 SER 55 H -0.00 -0.38 -0.10 -0.55 8.46 7.44 1aciA6 SER 55 HA -0.00 0.18 0.29 -0.75 4.49 4.21 1aciA6 SER 55 HB2 -0.00 -0.03 -0.48 -0.04 3.95 3.40 1aciA6 SER 55 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.80 1aciA6 ILE 56 H -0.00 0.03 0.14 -0.55 8.25 7.87 1aciA6 ILE 56 HA -0.00 0.24 0.72 -0.75 4.18 4.39 1aciA6 ILE 56 HB -0.00 0.01 -0.02 -0.04 1.89 1.84 1aciA6 ILE 56 HG12 0.00 0.09 -0.03 -0.04 1.49 1.50 1aciA6 ILE 56 HG13 0.00 -0.08 -0.72 -0.04 1.21 0.37 1aciA6 ILE 56 HG23 -0.00 0.01 0.09 -0.04 0.93 0.99 1aciA6 ILE 56 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1aciA6 GLU 57 H -0.00 -0.24 0.16 -0.55 8.60 7.98 1aciA6 GLU 57 HA -0.00 0.35 0.90 -0.75 4.29 4.78 1aciA6 GLU 57 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 1aciA6 GLU 57 HB3 -0.00 -0.20 0.28 -0.04 1.99 2.03 1aciA6 GLU 57 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.21 1aciA6 GLU 57 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 1aciA6 ALA 58 H -0.00 -0.01 0.22 -0.55 8.40 8.07 1aciA6 ALA 58 HA -0.00 0.23 0.53 -0.75 4.34 4.35 1aciA6 ALA 58 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1aciA6 ALA 59 H -0.00 -0.13 -0.17 -0.55 8.40 7.56 1aciA6 ALA 59 HA -0.00 0.17 0.40 -0.75 4.34 4.16 1aciA6 ALA 59 HB3 -0.00 0.05 -0.15 -0.04 1.41 1.27 1aciA6 MET 60 H -0.00 -0.09 -0.74 -0.55 8.47 7.09 1aciA6 MET 60 HA -0.00 0.13 0.43 -0.75 4.52 4.32 1aciA6 MET 60 HB2 -0.00 0.01 -0.20 -0.04 2.15 1.92 1aciA6 MET 60 HB3 -0.00 0.07 -0.11 -0.04 2.03 1.95 1aciA6 MET 60 HG2 -0.00 0.02 -0.12 -0.04 2.63 2.49 1aciA6 MET 60 HG3 -0.00 0.06 0.01 -0.04 2.56 2.58 1aciA6 MET 60 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 1aciA6 ARG 61 H -0.00 0.36 -0.28 -0.55 8.46 7.99 1aciA6 ARG 61 HA -0.00 0.04 0.41 -0.75 4.34 4.04 1aciA6 ARG 61 HB2 -0.00 0.28 0.21 -0.04 1.90 2.34 1aciA6 ARG 61 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.76 1aciA6 ARG 61 HG2 -0.00 -0.03 0.10 -0.04 1.67 1.71 1aciA6 ARG 61 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 1aciA6 ARG 61 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.17 1aciA6 ARG 61 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1aciA6 MET 62 H -0.00 0.16 -0.68 -0.55 8.47 7.41 1aciA6 MET 62 HA -0.00 0.13 0.49 -0.75 4.52 4.38 1aciA6 MET 62 HB2 -0.00 0.05 0.17 -0.04 2.15 2.33 1aciA6 MET 62 HB3 -0.00 0.00 -0.05 -0.04 2.03 1.94 1aciA6 MET 62 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.52 1aciA6 MET 62 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.54 1aciA6 MET 62 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 1aciA6 ILE 63 H -0.00 0.41 -0.01 -0.55 8.25 8.10 1aciA6 ILE 63 HA -0.00 0.08 0.40 -0.75 4.18 3.90 1aciA6 ILE 63 HB -0.00 0.06 0.18 -0.04 1.89 2.08 1aciA6 ILE 63 HG12 -0.00 0.00 -0.01 -0.04 1.49 1.44 1aciA6 ILE 63 HG13 -0.00 0.09 0.10 -0.04 1.21 1.35 1aciA6 ILE 63 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.75 1aciA6 ILE 63 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.73 1aciA6 GLU 64 H -0.00 0.45 -0.19 -0.55 8.60 8.32 1aciA6 GLU 64 HA -0.00 0.00 0.44 -0.75 4.29 3.98 1aciA6 GLU 64 HB2 -0.00 0.15 0.17 -0.04 2.09 2.36 1aciA6 GLU 64 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1aciA6 GLU 64 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1aciA6 GLU 64 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1aciA6 GLY 65 H -0.00 0.31 -0.40 -0.55 8.43 7.80 1aciA6 GLY 65 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1aciA6 GLY 65 HA3 -0.00 0.15 0.34 -0.51 4.01 3.98 1aciA6 THR 66 H -0.00 0.11 -1.21 -0.55 8.28 6.63 1aciA6 THR 66 HA -0.00 0.08 0.63 -0.75 4.39 4.34 1aciA6 THR 66 HB -0.00 0.15 0.26 -0.04 4.32 4.68 1aciA6 THR 66 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 1aciA6 ALA 67 H -0.00 0.48 0.11 -0.55 8.40 8.44 1aciA6 ALA 67 HA -0.00 0.00 0.44 -0.75 4.34 4.03 1aciA6 ALA 67 HB3 0.00 0.01 -0.00 -0.04 1.41 1.37 1aciA6 ARG 68 H -0.00 0.38 -0.15 -0.55 8.46 8.14 1aciA6 ARG 68 HA -0.00 0.28 0.49 -0.75 4.34 4.35 1aciA6 ARG 68 HB2 -0.00 0.09 0.11 -0.04 1.90 2.06 1aciA6 ARG 68 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1aciA6 ARG 68 HG2 -0.00 0.12 0.06 -0.04 1.67 1.81 1aciA6 ARG 68 HG3 -0.00 -0.20 0.05 -0.04 1.67 1.49 1aciA6 ARG 68 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1aciA6 ARG 68 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1aciA6 SER 69 H -0.00 0.17 -0.26 -0.55 8.46 7.83 1aciA6 SER 69 HA -0.00 -0.01 0.33 -0.75 4.49 4.06 1aciA6 SER 69 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.89 1aciA6 SER 69 HB3 -0.00 0.21 0.22 -0.04 3.93 4.32 1aciA6 MET 70 H -0.00 0.36 -0.24 -0.55 8.47 8.05 1aciA6 MET 70 HA -0.00 -0.08 0.35 -0.75 4.52 4.03 1aciA6 MET 70 HB2 -0.00 0.14 0.22 -0.04 2.15 2.47 1aciA6 MET 70 HB3 -0.00 -0.12 0.03 -0.04 2.03 1.90 1aciA6 MET 70 HG2 -0.00 -0.07 0.08 -0.04 2.63 2.60 1aciA6 MET 70 HG3 -0.00 0.11 0.08 -0.04 2.56 2.71 1aciA6 MET 70 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1aciA6 GLY 71 H -0.00 0.40 -0.19 -0.55 8.43 8.09 1aciA6 GLY 71 HA2 -0.00 0.11 0.53 -0.51 4.01 4.14 1aciA6 GLY 71 HA3 0.00 -0.19 0.36 -0.51 4.01 3.67 1aciA6 ILE 72 H 0.00 -0.03 0.15 -0.55 8.25 7.82 1aciA6 ILE 72 HA 0.00 -0.08 0.36 -0.75 4.18 3.72 1aciA6 ILE 72 HB 0.00 -0.08 0.19 -0.04 1.89 1.97 1aciA6 ILE 72 HG12 0.00 -0.01 0.23 -0.04 1.49 1.67 1aciA6 ILE 72 HG13 0.00 -0.06 0.09 -0.04 1.21 1.20 1aciA6 ILE 72 HG23 0.00 0.05 0.04 -0.04 0.93 0.98 1aciA6 ILE 72 HD13 0.00 -0.09 -0.45 -0.04 0.88 0.30 1aciA6 VAL 73 H 0.00 0.07 0.15 -0.55 8.24 7.91 1aciA6 VAL 73 HA 0.00 0.22 0.88 -0.75 4.13 4.48 1aciA6 VAL 73 HB 0.00 0.04 0.01 -0.04 2.12 2.13 1aciA6 VAL 73 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 1aciA6 VAL 73 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1aciA6 VAL 74 H 0.00 0.12 0.13 -0.55 8.24 7.94 1aciA6 VAL 74 HA 0.00 0.19 0.92 -0.75 4.13 4.49 1aciA6 VAL 74 HB 0.00 -0.05 0.11 -0.04 2.12 2.14 1aciA6 VAL 74 HG13 0.00 0.01 -0.09 -0.04 0.97 0.86 1aciA6 VAL 74 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1aciA6 GLU 75 H 0.00 0.24 0.22 -0.55 8.60 8.51 1aciA6 GLU 75 HA 0.00 0.15 0.76 -0.75 4.29 4.44 1aciA6 GLU 75 HB2 0.00 -0.06 -0.02 -0.04 2.09 1.97 1aciA6 GLU 75 HB3 0.00 0.09 -0.20 -0.04 1.99 1.84 1aciA6 GLU 75 HG2 0.00 0.19 -0.45 -0.04 2.34 2.04 1aciA6 GLU 75 HG3 0.00 -0.15 0.13 -0.04 2.34 2.28 1aciA6 ASP 76 H 0.00 0.18 0.04 -0.55 8.40 8.08 1aciA6 ASP 76 HA 0.00 0.17 0.58 -0.75 4.63 4.62 1aciA6 ASP 76 HB2 -0.00 0.02 0.01 -0.04 2.71 2.70 1aciA6 ASP 76 HB3 0.00 0.04 0.09 -0.04 2.70 2.78