============================================================================= 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 -23.095 10.291 -1.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aciA7 MET 1 HA 0.31 -0.08 0.17 -0.75 4.52 4.16 1aciA7 MET 1 HB2 0.11 -0.01 0.08 -0.04 2.15 2.29 1aciA7 MET 1 HB3 0.22 0.04 0.09 -0.04 2.03 2.33 1aciA7 MET 1 HG2 0.30 -0.00 0.02 -0.04 2.63 2.91 1aciA7 MET 1 HG3 0.11 -0.02 0.04 -0.04 2.56 2.64 1aciA7 MET 1 HE3 0.14 -0.00 -0.00 -0.04 2.10 2.20 1aciA7 THR 2 H 0.19 0.06 0.10 -0.55 8.28 8.09 1aciA7 THR 2 HA 0.00 0.21 0.74 -0.75 4.39 4.58 1aciA7 THR 2 HB 0.04 0.03 0.01 -0.04 4.32 4.36 1aciA7 THR 2 HG23 0.09 -0.03 0.01 -0.04 1.22 1.25 1aciA7 PHE 3 H 0.46 -0.05 -0.01 -0.55 8.34 8.19 1aciA7 PHE 3 HA 0.00 -0.04 0.33 -0.75 4.62 4.15 1aciA7 PHE 3 HB2 0.00 0.04 0.01 -0.04 3.15 3.16 1aciA7 PHE 3 HB3 0.00 -0.05 0.10 -0.04 3.06 3.07 1aciA7 PHE 3 HD2 0.00 -0.07 -0.13 -0.04 7.28 7.04 1aciA7 PHE 3 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 1aciA7 PHE 3 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1aciA7 ILE 4 H -0.02 0.00 0.16 -0.55 8.25 7.84 1aciA7 ILE 4 HA -0.22 0.04 0.34 -0.75 4.18 3.60 1aciA7 ILE 4 HB -0.05 -0.01 0.09 -0.04 1.89 1.87 1aciA7 ILE 4 HG12 -0.04 -0.06 -0.11 -0.04 1.49 1.23 1aciA7 ILE 4 HG13 -0.06 0.28 -0.47 -0.04 1.21 0.92 1aciA7 ILE 4 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1aciA7 ILE 4 HD13 -0.09 -0.04 0.03 -0.04 0.88 0.74 1aciA7 THR 5 H -0.25 0.08 0.11 -0.55 8.28 7.68 1aciA7 THR 5 HA -0.18 -0.01 0.40 -0.75 4.39 3.85 1aciA7 THR 5 HB -0.07 0.02 0.17 -0.04 4.32 4.40 1aciA7 THR 5 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 1aciA7 LYS 6 H 0.06 0.15 0.22 -0.55 8.42 8.29 1aciA7 LYS 6 HA 0.04 -0.13 0.40 -0.75 4.32 3.89 1aciA7 LYS 6 HB2 0.03 -0.11 -0.05 -0.04 1.87 1.70 1aciA7 LYS 6 HB3 0.00 0.25 -0.11 -0.04 1.79 1.90 1aciA7 LYS 6 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 1aciA7 LYS 6 HG3 0.01 0.06 -0.11 -0.04 1.46 1.39 1aciA7 LYS 6 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1aciA7 LYS 6 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1aciA7 LYS 6 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1aciA7 LYS 6 HE3 0.02 -0.05 0.04 -0.04 2.99 2.95 1aciA7 THR 7 H 0.02 -0.03 0.08 -0.55 8.28 7.81 1aciA7 THR 7 HA 0.00 0.00 0.25 -0.75 4.39 3.89 1aciA7 THR 7 HB 0.01 0.14 0.04 -0.04 4.32 4.46 1aciA7 THR 7 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1aciA7 PRO 8 HA -0.01 0.18 0.46 -0.51 4.44 4.56 1aciA7 PRO 8 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.22 1aciA7 PRO 8 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 1aciA7 PRO 8 HG2 -0.00 -0.01 -0.06 -0.04 2.03 1.92 1aciA7 PRO 8 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1aciA7 PRO 8 HD2 0.00 0.07 0.16 -0.04 3.68 3.86 1aciA7 PRO 8 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 1aciA7 PRO 9 HA -0.00 0.12 0.50 -0.51 4.44 4.56 1aciA7 PRO 9 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.15 1aciA7 PRO 9 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 1aciA7 PRO 9 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.07 1aciA7 PRO 9 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1aciA7 PRO 9 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1aciA7 PRO 9 HD3 -0.01 0.24 0.20 -0.04 3.65 4.05 1aciA7 ALA 10 H 0.00 0.27 0.18 -0.55 8.40 8.30 1aciA7 ALA 10 HA 0.00 0.07 0.32 -0.75 4.34 3.97 1aciA7 ALA 10 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1aciA7 ALA 11 H -0.00 0.10 -0.22 -0.55 8.40 7.73 1aciA7 ALA 11 HA -0.00 0.06 0.29 -0.75 4.34 3.93 1aciA7 ALA 11 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1aciA7 VAL 12 H -0.00 0.15 -0.33 -0.55 8.24 7.51 1aciA7 VAL 12 HA -0.00 0.03 0.43 -0.75 4.13 3.84 1aciA7 VAL 12 HB -0.00 0.13 0.10 -0.04 2.12 2.30 1aciA7 VAL 12 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1aciA7 VAL 12 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91 1aciA7 LEU 13 H -0.00 0.40 -0.17 -0.55 8.37 8.06 1aciA7 LEU 13 HA -0.00 -0.01 0.33 -0.75 4.35 3.92 1aciA7 LEU 13 HB2 -0.00 -0.01 0.20 -0.04 1.64 1.79 1aciA7 LEU 13 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1aciA7 LEU 13 HG -0.00 0.23 -0.24 -0.04 1.64 1.59 1aciA7 LEU 13 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 1aciA7 LEU 13 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1aciA7 LEU 14 H -0.00 0.45 -0.05 -0.55 8.37 8.22 1aciA7 LEU 14 HA -0.00 -0.05 0.28 -0.75 4.35 3.83 1aciA7 LEU 14 HB2 -0.00 0.14 0.04 -0.04 1.64 1.78 1aciA7 LEU 14 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 1aciA7 LEU 14 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1aciA7 LEU 14 HD13 0.00 0.01 -0.08 -0.04 0.93 0.81 1aciA7 LEU 14 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1aciA7 LYS 15 H -0.00 0.37 -0.41 -0.55 8.42 7.82 1aciA7 LYS 15 HA -0.00 -0.06 0.35 -0.75 4.32 3.85 1aciA7 LYS 15 HB2 -0.00 0.14 0.22 -0.04 1.87 2.18 1aciA7 LYS 15 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1aciA7 LYS 15 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.41 1aciA7 LYS 15 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.48 1aciA7 LYS 15 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1aciA7 LYS 15 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1aciA7 LYS 15 HE2 -0.00 0.05 0.04 -0.04 2.99 3.04 1aciA7 LYS 15 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1aciA7 LYS 16 H -0.00 0.52 -0.07 -0.55 8.42 8.31 1aciA7 LYS 16 HA -0.00 -0.04 0.41 -0.75 4.32 3.94 1aciA7 LYS 16 HB2 -0.00 0.06 0.16 -0.04 1.87 2.04 1aciA7 LYS 16 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 1aciA7 LYS 16 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1aciA7 LYS 16 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 1aciA7 LYS 16 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1aciA7 LYS 16 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1aciA7 LYS 16 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1aciA7 LYS 16 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1aciA7 ALA 17 H -0.00 0.47 -0.14 -0.55 8.40 8.18 1aciA7 ALA 17 HA -0.00 -0.06 0.28 -0.75 4.34 3.81 1aciA7 ALA 17 HB3 -0.00 -0.05 0.03 -0.04 1.41 1.35 1aciA7 ALA 18 H -0.00 0.46 -0.51 -0.55 8.40 7.80 1aciA7 ALA 18 HA -0.00 -0.03 0.58 -0.75 4.34 4.14 1aciA7 ALA 18 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.46 1aciA7 GLY 19 H -0.00 0.30 0.22 -0.55 8.43 8.40 1aciA7 GLY 19 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1aciA7 GLY 19 HA3 -0.00 0.17 0.90 -0.51 4.01 4.57 1aciA7 ILE 20 H -0.00 0.07 0.14 -0.55 8.25 7.91 1aciA7 ILE 20 HA -0.00 -0.02 0.36 -0.75 4.18 3.77 1aciA7 ILE 20 HB -0.00 -0.00 0.16 -0.04 1.89 2.01 1aciA7 ILE 20 HG12 -0.00 0.02 0.09 -0.04 1.49 1.55 1aciA7 ILE 20 HG13 -0.00 -0.02 0.15 -0.04 1.21 1.29 1aciA7 ILE 20 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.77 1aciA7 ILE 20 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 1aciA7 GLU 21 H -0.00 0.11 0.30 -0.55 8.60 8.46 1aciA7 GLU 21 HA -0.00 0.13 0.67 -0.75 4.29 4.34 1aciA7 GLU 21 HB2 -0.00 0.04 0.20 -0.04 2.09 2.29 1aciA7 GLU 21 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.97 1aciA7 GLU 21 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.40 1aciA7 GLU 21 HG3 -0.00 0.08 0.05 -0.04 2.34 2.43 1aciA7 SER 22 H -0.00 0.10 -0.22 -0.55 8.46 7.79 1aciA7 SER 22 HA -0.00 0.09 0.72 -0.75 4.49 4.55 1aciA7 SER 22 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.82 1aciA7 SER 22 HB3 -0.00 0.11 -0.02 -0.04 3.93 3.98 1aciA7 GLY 23 H -0.00 0.07 0.15 -0.55 8.43 8.10 1aciA7 GLY 23 HA2 -0.00 0.23 0.90 -0.51 4.01 4.63 1aciA7 GLY 23 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 1aciA7 SER 24 H -0.00 -0.08 0.14 -0.55 8.46 7.97 1aciA7 SER 24 HA -0.00 0.27 0.90 -0.75 4.49 4.91 1aciA7 SER 24 HB2 -0.00 -0.04 -0.00 -0.04 3.95 3.87 1aciA7 SER 24 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 1aciA7 GLY 25 H -0.00 0.23 0.19 -0.55 8.43 8.30 1aciA7 GLY 25 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.76 1aciA7 GLY 25 HA3 -0.00 0.16 0.75 -0.51 4.01 4.41 1aciA7 GLU 26 H -0.00 0.10 0.00 -0.55 8.60 8.15 1aciA7 GLU 26 HA -0.00 0.12 0.36 -0.75 4.29 4.02 1aciA7 GLU 26 HB2 -0.00 0.20 -0.19 -0.04 2.09 2.05 1aciA7 GLU 26 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.95 1aciA7 GLU 26 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1aciA7 GLU 26 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1aciA7 PRO 27 HA -0.00 0.08 0.53 -0.51 4.44 4.54 1aciA7 PRO 27 HB2 -0.00 -0.11 -0.09 -0.04 2.28 2.04 1aciA7 PRO 27 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1aciA7 PRO 27 HG2 -0.00 0.38 -0.04 -0.04 2.03 2.33 1aciA7 PRO 27 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1aciA7 PRO 27 HD2 -0.00 0.20 0.10 -0.04 3.68 3.94 1aciA7 PRO 27 HD3 -0.00 -0.05 0.10 -0.04 3.65 3.66 1aciA7 ASN 28 H -0.00 0.16 0.17 -0.55 8.53 8.32 1aciA7 ASN 28 HA -0.00 0.12 0.38 -0.75 4.76 4.50 1aciA7 ASN 28 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 1aciA7 ASN 28 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 1aciA7 ASN 28 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1aciA7 ASN 28 HD22 -0.00 0.00 0.00 -0.04 7.74 7.71 1aciA7 ARG 29 H -0.00 -0.01 -0.54 -0.55 8.46 7.37 1aciA7 ARG 29 HA -0.00 0.16 0.53 -0.75 4.34 4.28 1aciA7 ARG 29 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 1aciA7 ARG 29 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 1aciA7 ARG 29 HG2 -0.00 -0.13 -0.09 -0.04 1.67 1.41 1aciA7 ARG 29 HG3 -0.00 0.09 -0.38 -0.04 1.67 1.33 1aciA7 ARG 29 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1aciA7 ARG 29 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1aciA7 ASN 30 H -0.00 0.34 -0.80 -0.55 8.53 7.53 1aciA7 ASN 30 HA -0.00 0.04 0.28 -0.75 4.76 4.33 1aciA7 ASN 30 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.82 1aciA7 ASN 30 HB3 -0.00 0.03 -0.25 -0.04 2.79 2.53 1aciA7 ASN 30 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1aciA7 ASN 30 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 1aciA7 LYS 31 H -0.00 0.15 0.21 -0.55 8.42 8.23 1aciA7 LYS 31 HA -0.00 0.07 0.75 -0.75 4.32 4.39 1aciA7 LYS 31 HB2 -0.00 -0.06 -0.05 -0.04 1.87 1.72 1aciA7 LYS 31 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1aciA7 LYS 31 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1aciA7 LYS 31 HG3 -0.00 0.14 0.00 -0.04 1.46 1.56 1aciA7 LYS 31 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 1aciA7 LYS 31 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 1aciA7 LYS 31 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1aciA7 LYS 31 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1aciA7 VAL 32 H -0.00 0.18 -0.03 -0.55 8.24 7.84 1aciA7 VAL 32 HA -0.00 0.13 0.84 -0.75 4.13 4.35 1aciA7 VAL 32 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1aciA7 VAL 32 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1aciA7 VAL 32 HG23 -0.00 0.07 -0.10 -0.04 0.95 0.88 1aciA7 ALA 33 H -0.00 0.24 0.03 -0.55 8.40 8.12 1aciA7 ALA 33 HA -0.00 0.04 0.49 -0.75 4.34 4.12 1aciA7 ALA 33 HB3 -0.00 0.05 -0.06 -0.04 1.41 1.35 1aciA7 THR 34 H -0.00 0.17 0.12 -0.55 8.28 8.03 1aciA7 THR 34 HA -0.00 0.15 0.89 -0.75 4.39 4.68 1aciA7 THR 34 HB 0.00 0.01 -0.26 -0.04 4.32 4.03 1aciA7 THR 34 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1aciA7 ILE 35 H 0.00 0.55 0.20 -0.55 8.25 8.45 1aciA7 ILE 35 HA -0.00 0.17 0.76 -0.75 4.18 4.36 1aciA7 ILE 35 HB 0.00 -0.12 0.23 -0.04 1.89 1.97 1aciA7 ILE 35 HG12 -0.00 0.13 0.08 -0.04 1.49 1.67 1aciA7 ILE 35 HG13 0.00 -0.14 0.08 -0.04 1.21 1.10 1aciA7 ILE 35 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.87 1aciA7 ILE 35 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.78 1aciA7 LYS 36 H 0.00 0.15 0.20 -0.55 8.42 8.22 1aciA7 LYS 36 HA 0.00 0.31 0.84 -0.75 4.32 4.72 1aciA7 LYS 36 HB2 0.00 -0.03 0.10 -0.04 1.87 1.91 1aciA7 LYS 36 HB3 0.00 -0.09 0.21 -0.04 1.79 1.87 1aciA7 LYS 36 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.32 1aciA7 LYS 36 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 1aciA7 LYS 36 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1aciA7 LYS 36 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 1aciA7 LYS 36 HE2 0.00 0.04 -0.04 -0.04 2.99 2.94 1aciA7 LYS 36 HE3 0.00 0.03 -0.07 -0.04 2.99 2.90 1aciA7 ARG 37 H 0.00 0.28 0.31 -0.55 8.46 8.49 1aciA7 ARG 37 HA 0.00 0.16 0.76 -0.75 4.34 4.51 1aciA7 ARG 37 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 1aciA7 ARG 37 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.68 1aciA7 ARG 37 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 1aciA7 ARG 37 HG3 0.00 0.10 -0.44 -0.04 1.67 1.29 1aciA7 ARG 37 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.10 1aciA7 ARG 37 HD3 0.00 0.04 -0.18 -0.04 3.22 3.04 1aciA7 ASP 38 H 0.00 0.10 0.07 -0.55 8.40 8.02 1aciA7 ASP 38 HA 0.00 0.05 0.34 -0.75 4.63 4.27 1aciA7 ASP 38 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1aciA7 ASP 38 HB3 0.00 0.09 -0.07 -0.04 2.70 2.69 1aciA7 LYS 39 H 0.00 0.08 -0.76 -0.55 8.42 7.19 1aciA7 LYS 39 HA 0.00 0.09 0.48 -0.75 4.32 4.14 1aciA7 LYS 39 HB2 0.00 0.02 -0.02 -0.04 1.87 1.83 1aciA7 LYS 39 HB3 0.00 0.05 0.00 -0.04 1.79 1.80 1aciA7 LYS 39 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 1aciA7 LYS 39 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.32 1aciA7 LYS 39 HD2 0.00 0.00 -0.09 -0.04 1.69 1.57 1aciA7 LYS 39 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1aciA7 LYS 39 HE2 0.00 -0.19 0.02 -0.04 2.99 2.79 1aciA7 LYS 39 HE3 -0.00 0.11 0.09 -0.04 2.99 3.15 1aciA7 VAL 40 H 0.00 0.17 -0.01 -0.55 8.24 7.86 1aciA7 VAL 40 HA 0.00 0.02 0.30 -0.75 4.13 3.70 1aciA7 VAL 40 HB 0.00 0.01 0.11 -0.04 2.12 2.20 1aciA7 VAL 40 HG13 0.00 -0.05 -0.02 -0.04 0.97 0.86 1aciA7 VAL 40 HG23 0.00 -0.02 0.09 -0.04 0.95 0.99 1aciA7 ARG 41 H 0.00 0.27 -0.97 -0.55 8.46 7.21 1aciA7 ARG 41 HA 0.00 0.10 0.62 -0.75 4.34 4.30 1aciA7 ARG 41 HB2 0.00 -0.01 0.00 -0.04 1.90 1.85 1aciA7 ARG 41 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1aciA7 ARG 41 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 1aciA7 ARG 41 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.56 1aciA7 ARG 41 HD2 0.00 0.00 -0.18 -0.04 3.22 3.00 1aciA7 ARG 41 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1aciA7 GLU 42 H 0.00 0.41 0.17 -0.55 8.60 8.63 1aciA7 GLU 42 HA 0.00 0.02 0.37 -0.75 4.29 3.92 1aciA7 GLU 42 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1aciA7 GLU 42 HB3 0.00 0.02 0.19 -0.04 1.99 2.16 1aciA7 GLU 42 HG2 0.00 0.15 0.24 -0.04 2.34 2.69 1aciA7 GLU 42 HG3 0.00 0.02 -0.29 -0.04 2.34 2.03 1aciA7 ILE 43 H 0.00 0.38 -0.65 -0.55 8.25 7.43 1aciA7 ILE 43 HA 0.00 0.14 0.66 -0.75 4.18 4.23 1aciA7 ILE 43 HB 0.00 0.01 -0.10 -0.04 1.89 1.76 1aciA7 ILE 43 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 1aciA7 ILE 43 HG13 0.00 0.13 -0.08 -0.04 1.21 1.22 1aciA7 ILE 43 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1aciA7 ILE 43 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 1aciA7 ALA 44 H 0.00 0.23 -0.29 -0.55 8.40 7.79 1aciA7 ALA 44 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1aciA7 ALA 44 HB3 0.00 -0.02 0.15 -0.04 1.41 1.50 1aciA7 GLU 45 H 0.00 0.29 -0.60 -0.55 8.60 7.74 1aciA7 GLU 45 HA 0.00 0.14 0.65 -0.75 4.29 4.33 1aciA7 GLU 45 HB2 0.00 0.04 -0.03 -0.04 2.09 2.06 1aciA7 GLU 45 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1aciA7 GLU 45 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.14 1aciA7 GLU 45 HG3 0.00 0.20 -0.02 -0.04 2.34 2.48 1aciA7 LEU 46 H 0.00 0.15 -0.21 -0.55 8.37 7.77 1aciA7 LEU 46 HA 0.00 0.10 0.64 -0.75 4.35 4.34 1aciA7 LEU 46 HB2 0.00 0.20 0.26 -0.04 1.64 2.06 1aciA7 LEU 46 HB3 0.00 -0.06 0.24 -0.04 1.64 1.78 1aciA7 LEU 46 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1aciA7 LEU 46 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1aciA7 LEU 46 HD23 0.01 -0.01 0.06 -0.04 0.89 0.90 1aciA7 LYS 47 H 0.00 0.18 -0.90 -0.55 8.42 7.15 1aciA7 LYS 47 HA 0.00 0.10 0.65 -0.75 4.32 4.32 1aciA7 LYS 47 HB2 0.00 -0.02 -0.24 -0.04 1.87 1.57 1aciA7 LYS 47 HB3 0.00 0.05 -0.16 -0.04 1.79 1.64 1aciA7 LYS 47 HG2 0.00 -0.08 -0.02 -0.04 1.46 1.32 1aciA7 LYS 47 HG3 0.00 -0.05 0.13 -0.04 1.46 1.51 1aciA7 LYS 47 HD2 0.00 -0.10 0.06 -0.04 1.69 1.61 1aciA7 LYS 47 HD3 0.00 0.02 0.09 -0.04 1.68 1.76 1aciA7 LYS 47 HE2 0.00 0.29 0.16 -0.04 2.99 3.40 1aciA7 LYS 47 HE3 0.00 -0.10 0.02 -0.04 2.99 2.87 1aciA7 MET 48 H 0.00 0.24 -0.20 -0.55 8.47 7.97 1aciA7 MET 48 HA 0.00 0.09 0.88 -0.75 4.52 4.75 1aciA7 MET 48 HB2 0.00 -0.09 -0.11 -0.04 2.15 1.91 1aciA7 MET 48 HB3 0.00 0.06 0.00 -0.04 2.03 2.05 1aciA7 MET 48 HG2 0.00 -0.10 0.02 -0.04 2.63 2.51 1aciA7 MET 48 HG3 0.00 0.03 0.15 -0.04 2.56 2.71 1aciA7 MET 48 HE3 0.00 0.03 0.11 -0.04 2.10 2.20 1aciA7 PRO 49 HA 0.00 0.16 0.45 -0.51 4.44 4.54 1aciA7 PRO 49 HB2 0.01 0.04 -0.05 -0.04 2.28 2.23 1aciA7 PRO 49 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 1aciA7 PRO 49 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 1aciA7 PRO 49 HG3 0.01 0.09 -0.03 -0.04 2.03 2.06 1aciA7 PRO 49 HD2 0.00 0.04 0.16 -0.04 3.68 3.85 1aciA7 PRO 49 HD3 0.00 0.23 -0.77 -0.04 3.65 3.07 1aciA7 ASP 50 H 0.00 0.14 0.01 -0.55 8.40 8.01 1aciA7 ASP 50 HA 0.00 0.26 0.85 -0.75 4.63 4.99 1aciA7 ASP 50 HB2 0.00 -0.00 -0.06 -0.04 2.71 2.61 1aciA7 ASP 50 HB3 0.00 0.00 -0.02 -0.04 2.70 2.65 1aciA7 LEU 51 H 0.00 0.05 -0.30 -0.55 8.37 7.57 1aciA7 LEU 51 HA 0.00 0.20 0.87 -0.75 4.35 4.67 1aciA7 LEU 51 HB2 0.00 -0.06 0.07 -0.04 1.64 1.62 1aciA7 LEU 51 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 1aciA7 LEU 51 HG 0.00 -0.00 0.05 -0.04 1.64 1.65 1aciA7 LEU 51 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1aciA7 LEU 51 HD23 0.00 0.07 0.12 -0.04 0.89 1.04 1aciA7 ASN 52 H 0.00 0.24 -0.34 -0.55 8.53 7.89 1aciA7 ASN 52 HA 0.00 0.13 0.27 -0.75 4.76 4.40 1aciA7 ASN 52 HB2 0.00 0.01 0.03 -0.04 2.88 2.88 1aciA7 ASN 52 HB3 0.00 -0.07 -0.08 -0.04 2.79 2.60 1aciA7 ASN 52 HD21 0.00 -0.04 0.00 -0.04 7.03 6.96 1aciA7 ASN 52 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1aciA7 ALA 53 H 0.00 -0.12 -0.88 -0.55 8.40 6.85 1aciA7 ALA 53 HA 0.00 -0.12 0.25 -0.75 4.34 3.72 1aciA7 ALA 53 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 1aciA7 ALA 54 H 0.00 -0.00 0.09 -0.55 8.40 7.94 1aciA7 ALA 54 HA 0.00 0.12 0.33 -0.75 4.34 4.04 1aciA7 ALA 54 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1aciA7 SER 55 H 0.00 -0.32 -0.06 -0.55 8.46 7.53 1aciA7 SER 55 HA 0.00 0.34 0.67 -0.75 4.49 4.74 1aciA7 SER 55 HB2 0.00 0.06 0.01 -0.04 3.95 3.97 1aciA7 SER 55 HB3 0.00 0.15 -0.12 -0.04 3.93 3.92 1aciA7 ILE 56 H 0.00 -0.25 0.20 -0.55 8.25 7.66 1aciA7 ILE 56 HA 0.00 0.27 0.57 -0.75 4.18 4.27 1aciA7 ILE 56 HB 0.00 -0.07 -0.06 -0.04 1.89 1.72 1aciA7 ILE 56 HG12 0.00 0.15 -0.49 -0.04 1.49 1.11 1aciA7 ILE 56 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.06 1aciA7 ILE 56 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1aciA7 ILE 56 HD13 0.00 0.02 0.08 -0.04 0.88 0.93 1aciA7 GLU 57 H 0.00 -0.02 0.19 -0.55 8.60 8.23 1aciA7 GLU 57 HA 0.00 0.17 0.42 -0.75 4.29 4.12 1aciA7 GLU 57 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1aciA7 GLU 57 HB3 0.00 -0.11 0.18 -0.04 1.99 2.02 1aciA7 GLU 57 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1aciA7 GLU 57 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1aciA7 ALA 58 H 0.00 -0.02 0.01 -0.55 8.40 7.85 1aciA7 ALA 58 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1aciA7 ALA 58 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1aciA7 ALA 59 H 0.00 0.03 -0.30 -0.55 8.40 7.58 1aciA7 ALA 59 HA 0.00 0.06 0.38 -0.75 4.34 4.03 1aciA7 ALA 59 HB3 0.00 0.08 0.00 -0.04 1.41 1.46 1aciA7 MET 60 H 0.00 0.23 -0.71 -0.55 8.47 7.44 1aciA7 MET 60 HA 0.00 0.06 0.55 -0.75 4.52 4.37 1aciA7 MET 60 HB2 0.00 0.16 0.32 -0.04 2.15 2.58 1aciA7 MET 60 HB3 0.00 -0.07 -0.02 -0.04 2.03 1.90 1aciA7 MET 60 HG2 0.00 0.01 -0.02 -0.04 2.63 2.58 1aciA7 MET 60 HG3 0.00 -0.01 -0.08 -0.04 2.56 2.43 1aciA7 MET 60 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 1aciA7 ARG 61 H 0.00 0.54 0.01 -0.55 8.46 8.46 1aciA7 ARG 61 HA 0.00 0.05 0.58 -0.75 4.34 4.21 1aciA7 ARG 61 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 1aciA7 ARG 61 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 1aciA7 ARG 61 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 1aciA7 ARG 61 HG3 0.00 -0.03 0.01 -0.04 1.67 1.60 1aciA7 ARG 61 HD2 0.00 0.02 0.04 -0.04 3.22 3.23 1aciA7 ARG 61 HD3 0.00 -0.01 0.06 -0.04 3.22 3.23 1aciA7 MET 62 H 0.00 0.25 -0.43 -0.55 8.47 7.75 1aciA7 MET 62 HA 0.00 0.11 0.53 -0.75 4.52 4.41 1aciA7 MET 62 HB2 0.00 0.08 0.18 -0.04 2.15 2.37 1aciA7 MET 62 HB3 0.00 0.03 -0.02 -0.04 2.03 2.00 1aciA7 MET 62 HG2 0.00 -0.03 -0.07 -0.04 2.63 2.49 1aciA7 MET 62 HG3 0.00 -0.03 -0.07 -0.04 2.56 2.42 1aciA7 MET 62 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.02 1aciA7 ILE 63 H 0.00 0.43 0.03 -0.55 8.25 8.16 1aciA7 ILE 63 HA 0.00 0.07 0.39 -0.75 4.18 3.89 1aciA7 ILE 63 HB 0.00 0.09 0.20 -0.04 1.89 2.14 1aciA7 ILE 63 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 1aciA7 ILE 63 HG13 0.00 0.10 0.07 -0.04 1.21 1.34 1aciA7 ILE 63 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.74 1aciA7 ILE 63 HD13 0.00 0.07 -0.18 -0.04 0.88 0.73 1aciA7 GLU 64 H 0.00 0.35 -0.26 -0.55 8.60 8.14 1aciA7 GLU 64 HA 0.00 0.03 0.41 -0.75 4.29 3.97 1aciA7 GLU 64 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1aciA7 GLU 64 HB3 0.00 0.06 0.14 -0.04 1.99 2.14 1aciA7 GLU 64 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.24 1aciA7 GLU 64 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 1aciA7 GLY 65 H 0.00 0.31 -0.39 -0.55 8.43 7.81 1aciA7 GLY 65 HA2 0.00 -0.01 0.36 -0.51 4.01 3.86 1aciA7 GLY 65 HA3 0.00 0.13 0.34 -0.51 4.01 3.96 1aciA7 THR 66 H 0.00 0.15 -1.19 -0.55 8.28 6.70 1aciA7 THR 66 HA 0.00 0.08 0.60 -0.75 4.39 4.31 1aciA7 THR 66 HB 0.00 0.21 0.24 -0.04 4.32 4.72 1aciA7 THR 66 HG23 0.00 -0.04 -0.12 -0.04 1.22 1.02 1aciA7 ALA 67 H 0.00 0.51 0.13 -0.55 8.40 8.50 1aciA7 ALA 67 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 1aciA7 ALA 67 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 1aciA7 ARG 68 H 0.00 0.27 -0.56 -0.55 8.46 7.61 1aciA7 ARG 68 HA 0.00 0.19 0.53 -0.75 4.34 4.30 1aciA7 ARG 68 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 1aciA7 ARG 68 HB3 0.00 0.00 -0.05 -0.04 1.80 1.71 1aciA7 ARG 68 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 1aciA7 ARG 68 HG3 0.00 -0.08 -0.03 -0.04 1.67 1.52 1aciA7 ARG 68 HD2 0.00 0.02 -0.03 -0.04 3.22 3.16 1aciA7 ARG 68 HD3 0.00 0.09 0.06 -0.04 3.22 3.33 1aciA7 SER 69 H 0.00 0.29 -0.16 -0.55 8.46 8.05 1aciA7 SER 69 HA 0.00 0.12 0.64 -0.75 4.49 4.49 1aciA7 SER 69 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 1aciA7 SER 69 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 1aciA7 MET 70 H 0.00 0.15 -0.44 -0.55 8.47 7.63 1aciA7 MET 70 HA -0.00 0.08 0.81 -0.75 4.52 4.65 1aciA7 MET 70 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 1aciA7 MET 70 HB3 -0.00 -0.10 -0.04 -0.04 2.03 1.85 1aciA7 MET 70 HG2 0.00 0.01 -0.12 -0.04 2.63 2.48 1aciA7 MET 70 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 1aciA7 MET 70 HE3 -0.00 0.01 0.03 -0.04 2.10 2.10 1aciA7 GLY 71 H -0.00 0.36 -0.01 -0.55 8.43 8.23 1aciA7 GLY 71 HA2 -0.00 0.11 0.61 -0.51 4.01 4.22 1aciA7 GLY 71 HA3 -0.00 -0.17 0.37 -0.51 4.01 3.70 1aciA7 ILE 72 H -0.00 -0.03 0.14 -0.55 8.25 7.81 1aciA7 ILE 72 HA -0.00 0.02 0.38 -0.75 4.18 3.83 1aciA7 ILE 72 HB -0.00 0.04 0.32 -0.04 1.89 2.21 1aciA7 ILE 72 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.42 1aciA7 ILE 72 HG13 -0.00 -0.07 0.11 -0.04 1.21 1.21 1aciA7 ILE 72 HG23 -0.00 -0.03 0.06 -0.04 0.93 0.92 1aciA7 ILE 72 HD13 -0.00 0.05 -0.27 -0.04 0.88 0.63 1aciA7 VAL 73 H -0.00 0.20 0.28 -0.55 8.24 8.17 1aciA7 VAL 73 HA 0.00 0.27 0.77 -0.75 4.13 4.42 1aciA7 VAL 73 HB 0.00 0.05 0.04 -0.04 2.12 2.17 1aciA7 VAL 73 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1aciA7 VAL 73 HG23 0.00 0.04 0.12 -0.04 0.95 1.06 1aciA7 VAL 74 H 0.00 0.20 0.15 -0.55 8.24 8.04 1aciA7 VAL 74 HA 0.00 0.16 0.81 -0.75 4.13 4.35 1aciA7 VAL 74 HB 0.00 -0.05 -0.11 -0.04 2.12 1.92 1aciA7 VAL 74 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1aciA7 VAL 74 HG23 0.00 0.02 -0.27 -0.04 0.95 0.66 1aciA7 GLU 75 H 0.00 0.37 0.07 -0.55 8.60 8.50 1aciA7 GLU 75 HA 0.00 0.12 0.89 -0.75 4.29 4.54 1aciA7 GLU 75 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 1aciA7 GLU 75 HB3 0.00 -0.02 -0.17 -0.04 1.99 1.76 1aciA7 GLU 75 HG2 0.00 0.15 0.21 -0.04 2.34 2.66 1aciA7 GLU 75 HG3 0.00 0.26 -0.23 -0.04 2.34 2.33 1aciA7 ASP 76 H 0.00 0.12 0.04 -0.55 8.40 8.02 1aciA7 ASP 76 HA 0.00 0.06 0.22 -0.75 4.63 4.16 1aciA7 ASP 76 HB2 0.00 0.03 0.07 -0.04 2.71 2.78 1aciA7 ASP 76 HB3 0.00 0.04 0.08 -0.04 2.70 2.78