============================================================================= 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 21.235 6.379 -2.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aciA20 MET 1 HA 0.02 -0.08 0.11 -0.75 4.52 3.82 1aciA20 MET 1 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1aciA20 MET 1 HB3 0.01 0.00 0.11 -0.04 2.03 2.11 1aciA20 MET 1 HG2 0.01 -0.04 -0.11 -0.04 2.63 2.45 1aciA20 MET 1 HG3 0.01 -0.00 -0.02 -0.04 2.56 2.51 1aciA20 MET 1 HE3 0.00 -0.01 0.04 -0.04 2.10 2.10 1aciA20 THR 2 H 0.05 0.21 -0.07 -0.55 8.28 7.92 1aciA20 THR 2 HA 0.04 -0.03 0.47 -0.75 4.39 4.12 1aciA20 THR 2 HB 0.04 0.18 -0.05 -0.04 4.32 4.45 1aciA20 THR 2 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1aciA20 PHE 3 H 0.02 0.09 0.08 -0.55 8.34 7.98 1aciA20 PHE 3 HA 0.00 -0.00 0.34 -0.75 4.62 4.20 1aciA20 PHE 3 HB2 0.00 -0.05 -0.42 -0.04 3.15 2.63 1aciA20 PHE 3 HB3 0.00 0.10 0.42 -0.04 3.06 3.53 1aciA20 PHE 3 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 1aciA20 PHE 3 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1aciA20 PHE 3 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1aciA20 ILE 4 H 0.03 -0.08 -0.04 -0.55 8.25 7.61 1aciA20 ILE 4 HA 0.11 0.19 0.63 -0.75 4.18 4.36 1aciA20 ILE 4 HB 0.05 -0.17 -0.09 -0.04 1.89 1.64 1aciA20 ILE 4 HG12 0.07 0.05 0.10 -0.04 1.49 1.67 1aciA20 ILE 4 HG13 0.10 0.16 -0.75 -0.04 1.21 0.68 1aciA20 ILE 4 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1aciA20 ILE 4 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 1aciA20 THR 5 H 0.02 0.09 0.01 -0.55 8.28 7.84 1aciA20 THR 5 HA 0.00 0.30 0.89 -0.75 4.39 4.83 1aciA20 THR 5 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1aciA20 THR 5 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1aciA20 LYS 6 H -0.04 0.03 -0.23 -0.55 8.42 7.63 1aciA20 LYS 6 HA -0.04 0.17 0.77 -0.75 4.32 4.47 1aciA20 LYS 6 HB2 -0.11 -0.21 0.09 -0.04 1.87 1.60 1aciA20 LYS 6 HB3 -0.12 0.09 -0.02 -0.04 1.79 1.70 1aciA20 LYS 6 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 1aciA20 LYS 6 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.35 1aciA20 LYS 6 HD2 -0.06 0.03 0.06 -0.04 1.69 1.67 1aciA20 LYS 6 HD3 -0.04 -0.05 0.15 -0.04 1.68 1.69 1aciA20 LYS 6 HE2 -0.02 0.04 0.02 -0.04 2.99 2.98 1aciA20 LYS 6 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1aciA20 THR 7 H -0.05 0.04 0.08 -0.55 8.28 7.80 1aciA20 THR 7 HA -0.04 -0.00 0.43 -0.75 4.39 4.02 1aciA20 THR 7 HB -0.05 0.22 0.29 -0.04 4.32 4.74 1aciA20 THR 7 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1aciA20 PRO 8 HA -0.01 0.14 0.41 -0.51 4.44 4.47 1aciA20 PRO 8 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 1aciA20 PRO 8 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1aciA20 PRO 8 HG2 -0.01 0.02 -0.06 -0.04 2.03 1.94 1aciA20 PRO 8 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1aciA20 PRO 8 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 1aciA20 PRO 8 HD3 -0.02 0.06 0.18 -0.04 3.65 3.83 1aciA20 PRO 9 HA -0.01 0.14 0.51 -0.51 4.44 4.57 1aciA20 PRO 9 HB2 -0.00 -0.13 0.06 -0.04 2.28 2.16 1aciA20 PRO 9 HB3 -0.00 0.12 0.11 -0.04 2.02 2.20 1aciA20 PRO 9 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.07 1aciA20 PRO 9 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 1aciA20 PRO 9 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1aciA20 PRO 9 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 1aciA20 ALA 10 H -0.01 0.27 0.20 -0.55 8.40 8.32 1aciA20 ALA 10 HA -0.01 0.08 0.34 -0.75 4.34 4.00 1aciA20 ALA 10 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1aciA20 ALA 11 H -0.00 0.11 -0.16 -0.55 8.40 7.80 1aciA20 ALA 11 HA -0.00 0.09 0.31 -0.75 4.34 3.98 1aciA20 ALA 11 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 1aciA20 VAL 12 H -0.00 0.20 -0.45 -0.55 8.24 7.43 1aciA20 VAL 12 HA -0.00 0.07 0.52 -0.75 4.13 3.96 1aciA20 VAL 12 HB -0.00 0.14 0.10 -0.04 2.12 2.32 1aciA20 VAL 12 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 1aciA20 VAL 12 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1aciA20 LEU 13 H -0.01 0.38 -0.04 -0.55 8.37 8.15 1aciA20 LEU 13 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1aciA20 LEU 13 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1aciA20 LEU 13 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1aciA20 LEU 13 HG -0.01 0.20 -0.10 -0.04 1.64 1.69 1aciA20 LEU 13 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1aciA20 LEU 13 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1aciA20 LEU 14 H -0.00 0.54 -0.37 -0.55 8.37 7.98 1aciA20 LEU 14 HA -0.00 0.03 0.53 -0.75 4.35 4.14 1aciA20 LEU 14 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 1aciA20 LEU 14 HB3 -0.00 0.05 -0.11 -0.04 1.64 1.54 1aciA20 LEU 14 HG -0.00 -0.04 -0.10 -0.04 1.64 1.46 1aciA20 LEU 14 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.74 1aciA20 LEU 14 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1aciA20 LYS 15 H -0.00 0.37 -0.11 -0.55 8.42 8.12 1aciA20 LYS 15 HA -0.00 0.04 0.53 -0.75 4.32 4.13 1aciA20 LYS 15 HB2 -0.00 0.17 0.24 -0.04 1.87 2.23 1aciA20 LYS 15 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1aciA20 LYS 15 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.48 1aciA20 LYS 15 HG3 -0.00 -0.09 0.17 -0.04 1.46 1.49 1aciA20 LYS 15 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 1aciA20 LYS 15 HD3 -0.00 0.09 0.08 -0.04 1.68 1.81 1aciA20 LYS 15 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 1aciA20 LYS 15 HE3 -0.00 0.00 0.04 -0.04 2.99 2.98 1aciA20 LYS 16 H -0.00 0.29 -0.54 -0.55 8.42 7.62 1aciA20 LYS 16 HA -0.00 0.11 0.66 -0.75 4.32 4.32 1aciA20 LYS 16 HB2 -0.00 0.14 0.03 -0.04 1.87 2.00 1aciA20 LYS 16 HB3 -0.00 0.02 -0.06 -0.04 1.79 1.71 1aciA20 LYS 16 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 1aciA20 LYS 16 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.35 1aciA20 LYS 16 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1aciA20 LYS 16 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.56 1aciA20 LYS 16 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1aciA20 LYS 16 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1aciA20 ALA 17 H -0.00 0.23 -0.20 -0.55 8.40 7.89 1aciA20 ALA 17 HA -0.00 0.03 0.39 -0.75 4.34 4.01 1aciA20 ALA 17 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1aciA20 ALA 18 H -0.00 0.21 -0.21 -0.55 8.40 7.85 1aciA20 ALA 18 HA -0.00 0.09 0.52 -0.75 4.34 4.19 1aciA20 ALA 18 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 1aciA20 GLY 19 H -0.00 0.09 -0.23 -0.55 8.43 7.74 1aciA20 GLY 19 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 1aciA20 GLY 19 HA3 -0.00 0.25 0.57 -0.51 4.01 4.32 1aciA20 ILE 20 H -0.00 0.24 0.18 -0.55 8.25 8.12 1aciA20 ILE 20 HA -0.00 0.06 0.36 -0.75 4.18 3.85 1aciA20 ILE 20 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 1aciA20 ILE 20 HG12 -0.00 0.03 0.05 -0.04 1.49 1.54 1aciA20 ILE 20 HG13 -0.00 -0.03 0.16 -0.04 1.21 1.29 1aciA20 ILE 20 HG23 -0.00 0.00 0.04 -0.04 0.93 0.93 1aciA20 ILE 20 HD13 -0.00 0.01 0.05 -0.04 0.88 0.89 1aciA20 GLU 21 H -0.00 0.02 -0.62 -0.55 8.60 7.45 1aciA20 GLU 21 HA -0.00 0.10 0.67 -0.75 4.29 4.30 1aciA20 GLU 21 HB2 -0.00 -0.11 0.02 -0.04 2.09 1.96 1aciA20 GLU 21 HB3 -0.00 0.15 0.10 -0.04 1.99 2.19 1aciA20 GLU 21 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1aciA20 GLU 21 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1aciA20 SER 22 H -0.00 0.24 -0.57 -0.55 8.46 7.58 1aciA20 SER 22 HA -0.00 0.03 0.33 -0.75 4.49 4.10 1aciA20 SER 22 HB2 -0.00 0.10 0.07 -0.04 3.95 4.07 1aciA20 SER 22 HB3 -0.00 -0.14 0.18 -0.04 3.93 3.93 1aciA20 GLY 23 H -0.00 -0.01 0.11 -0.55 8.43 7.99 1aciA20 GLY 23 HA2 -0.00 0.14 0.44 -0.51 4.01 4.08 1aciA20 GLY 23 HA3 -0.00 -0.07 0.37 -0.51 4.01 3.80 1aciA20 SER 24 H -0.00 0.09 0.08 -0.55 8.46 8.08 1aciA20 SER 24 HA -0.00 0.25 0.65 -0.75 4.49 4.63 1aciA20 SER 24 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 1aciA20 SER 24 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1aciA20 GLY 25 H -0.00 0.08 -0.74 -0.55 8.43 7.23 1aciA20 GLY 25 HA2 -0.00 0.08 0.23 -0.51 4.01 3.80 1aciA20 GLY 25 HA3 -0.00 0.03 0.48 -0.51 4.01 4.01 1aciA20 GLU 26 H -0.00 0.10 0.01 -0.55 8.60 8.15 1aciA20 GLU 26 HA -0.00 0.07 0.35 -0.75 4.29 3.96 1aciA20 GLU 26 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.15 1aciA20 GLU 26 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1aciA20 GLU 26 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1aciA20 GLU 26 HG3 -0.00 0.08 0.04 -0.04 2.34 2.42 1aciA20 PRO 27 HA -0.00 -0.02 0.54 -0.51 4.44 4.45 1aciA20 PRO 27 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.17 1aciA20 PRO 27 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1aciA20 PRO 27 HG2 -0.00 -0.04 0.12 -0.04 2.03 2.07 1aciA20 PRO 27 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1aciA20 PRO 27 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 1aciA20 PRO 27 HD3 -0.00 0.23 0.06 -0.04 3.65 3.90 1aciA20 ASN 28 H -0.00 0.13 0.18 -0.55 8.53 8.29 1aciA20 ASN 28 HA -0.00 0.11 0.73 -0.75 4.76 4.85 1aciA20 ASN 28 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 1aciA20 ASN 28 HB3 -0.00 -0.00 0.14 -0.04 2.79 2.89 1aciA20 ASN 28 HD21 -0.00 -0.02 -0.19 -0.04 7.03 6.77 1aciA20 ASN 28 HD22 -0.00 -0.02 -0.09 -0.04 7.74 7.59 1aciA20 ARG 29 H -0.00 0.19 0.13 -0.55 8.46 8.23 1aciA20 ARG 29 HA -0.00 0.12 0.69 -0.75 4.34 4.39 1aciA20 ARG 29 HB2 -0.00 0.02 0.11 -0.04 1.90 1.98 1aciA20 ARG 29 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 1aciA20 ARG 29 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1aciA20 ARG 29 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 1aciA20 ARG 29 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.17 1aciA20 ARG 29 HD3 -0.00 -0.02 -0.19 -0.04 3.22 2.97 1aciA20 ASN 30 H -0.00 0.29 0.17 -0.55 8.53 8.44 1aciA20 ASN 30 HA -0.00 0.06 0.43 -0.75 4.76 4.49 1aciA20 ASN 30 HB2 -0.00 -0.15 0.17 -0.04 2.88 2.85 1aciA20 ASN 30 HB3 -0.00 0.11 -0.29 -0.04 2.79 2.57 1aciA20 ASN 30 HD21 -0.00 -0.20 -0.00 -0.04 7.03 6.79 1aciA20 ASN 30 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 1aciA20 LYS 31 H -0.00 0.07 0.10 -0.55 8.42 8.04 1aciA20 LYS 31 HA -0.00 0.04 0.45 -0.75 4.32 4.05 1aciA20 LYS 31 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.91 1aciA20 LYS 31 HB3 -0.00 0.13 -0.05 -0.04 1.79 1.83 1aciA20 LYS 31 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.50 1aciA20 LYS 31 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1aciA20 LYS 31 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1aciA20 LYS 31 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1aciA20 LYS 31 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1aciA20 LYS 31 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1aciA20 VAL 32 H -0.00 0.05 0.16 -0.55 8.24 7.89 1aciA20 VAL 32 HA -0.00 0.03 0.41 -0.75 4.13 3.82 1aciA20 VAL 32 HB -0.00 -0.05 0.12 -0.04 2.12 2.15 1aciA20 VAL 32 HG13 -0.00 0.06 -0.01 -0.04 0.97 0.97 1aciA20 VAL 32 HG23 -0.00 -0.00 0.12 -0.04 0.95 1.02 1aciA20 ALA 33 H -0.00 0.09 0.23 -0.55 8.40 8.17 1aciA20 ALA 33 HA -0.00 0.04 0.56 -0.75 4.34 4.18 1aciA20 ALA 33 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1aciA20 THR 34 H -0.00 0.11 0.19 -0.55 8.28 8.03 1aciA20 THR 34 HA -0.00 0.27 0.92 -0.75 4.39 4.83 1aciA20 THR 34 HB -0.00 0.15 -0.16 -0.04 4.32 4.27 1aciA20 THR 34 HG23 -0.00 -0.01 -0.36 -0.04 1.22 0.81 1aciA20 ILE 35 H -0.00 0.38 0.27 -0.55 8.25 8.36 1aciA20 ILE 35 HA -0.00 0.22 0.89 -0.75 4.18 4.53 1aciA20 ILE 35 HB -0.00 -0.07 0.12 -0.04 1.89 1.90 1aciA20 ILE 35 HG12 -0.00 0.11 -0.03 -0.04 1.49 1.52 1aciA20 ILE 35 HG13 -0.00 -0.05 -0.38 -0.04 1.21 0.74 1aciA20 ILE 35 HG23 -0.00 0.05 -0.18 -0.04 0.93 0.76 1aciA20 ILE 35 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1aciA20 LYS 36 H -0.00 0.14 0.20 -0.55 8.42 8.21 1aciA20 LYS 36 HA -0.00 0.28 0.96 -0.75 4.32 4.80 1aciA20 LYS 36 HB2 -0.00 -0.13 0.09 -0.04 1.87 1.79 1aciA20 LYS 36 HB3 -0.00 0.03 0.15 -0.04 1.79 1.93 1aciA20 LYS 36 HG2 -0.00 0.10 -0.20 -0.04 1.46 1.32 1aciA20 LYS 36 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1aciA20 LYS 36 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 1aciA20 LYS 36 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1aciA20 LYS 36 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1aciA20 LYS 36 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 1aciA20 ARG 37 H -0.00 0.27 0.18 -0.55 8.46 8.35 1aciA20 ARG 37 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1aciA20 ARG 37 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1aciA20 ARG 37 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 1aciA20 ARG 37 HG2 -0.00 0.02 0.03 -0.04 1.67 1.69 1aciA20 ARG 37 HG3 -0.00 0.07 0.14 -0.04 1.67 1.84 1aciA20 ARG 37 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1aciA20 ARG 37 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1aciA20 ASP 38 H -0.00 -0.00 -0.61 -0.55 8.40 7.24 1aciA20 ASP 38 HA -0.00 0.06 0.30 -0.75 4.63 4.24 1aciA20 ASP 38 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.74 1aciA20 ASP 38 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 1aciA20 LYS 39 H -0.00 0.23 -0.18 -0.55 8.42 7.91 1aciA20 LYS 39 HA -0.00 0.07 0.42 -0.75 4.32 4.05 1aciA20 LYS 39 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1aciA20 LYS 39 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 1aciA20 LYS 39 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.46 1aciA20 LYS 39 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1aciA20 LYS 39 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 1aciA20 LYS 39 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 1aciA20 LYS 39 HE2 -0.00 0.10 0.02 -0.04 2.99 3.06 1aciA20 LYS 39 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1aciA20 VAL 40 H -0.00 0.17 -0.13 -0.55 8.24 7.73 1aciA20 VAL 40 HA -0.00 0.01 0.24 -0.75 4.13 3.63 1aciA20 VAL 40 HB -0.00 0.11 0.07 -0.04 2.12 2.25 1aciA20 VAL 40 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 1aciA20 VAL 40 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 1aciA20 ARG 41 H -0.00 0.44 -0.84 -0.55 8.46 7.50 1aciA20 ARG 41 HA -0.00 0.02 0.52 -0.75 4.34 4.13 1aciA20 ARG 41 HB2 -0.00 0.13 0.12 -0.04 1.90 2.11 1aciA20 ARG 41 HB3 -0.00 0.01 0.05 -0.04 1.80 1.81 1aciA20 ARG 41 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1aciA20 ARG 41 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1aciA20 ARG 41 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1aciA20 ARG 41 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.12 1aciA20 GLU 42 H -0.00 0.45 0.20 -0.55 8.60 8.70 1aciA20 GLU 42 HA -0.00 0.03 0.48 -0.75 4.29 4.04 1aciA20 GLU 42 HB2 -0.00 0.02 0.18 -0.04 2.09 2.24 1aciA20 GLU 42 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1aciA20 GLU 42 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.40 1aciA20 GLU 42 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.36 1aciA20 ILE 43 H -0.00 0.46 -0.47 -0.55 8.25 7.69 1aciA20 ILE 43 HA -0.01 0.16 0.67 -0.75 4.18 4.25 1aciA20 ILE 43 HB -0.00 0.00 -0.15 -0.04 1.89 1.70 1aciA20 ILE 43 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.28 1aciA20 ILE 43 HG13 -0.00 0.09 -0.17 -0.04 1.21 1.08 1aciA20 ILE 43 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1aciA20 ILE 43 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 1aciA20 ALA 44 H -0.00 0.25 -0.33 -0.55 8.40 7.77 1aciA20 ALA 44 HA -0.00 0.09 0.51 -0.75 4.34 4.18 1aciA20 ALA 44 HB3 -0.00 -0.04 0.13 -0.04 1.41 1.45 1aciA20 GLU 45 H -0.00 0.20 -0.36 -0.55 8.60 7.90 1aciA20 GLU 45 HA -0.00 0.14 0.71 -0.75 4.29 4.39 1aciA20 GLU 45 HB2 -0.00 0.17 0.15 -0.04 2.09 2.37 1aciA20 GLU 45 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 1aciA20 GLU 45 HG2 -0.00 0.00 0.07 -0.04 2.34 2.37 1aciA20 GLU 45 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 1aciA20 LEU 46 H -0.01 0.24 -0.12 -0.55 8.37 7.94 1aciA20 LEU 46 HA -0.01 0.13 0.57 -0.75 4.35 4.28 1aciA20 LEU 46 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 1aciA20 LEU 46 HB3 -0.02 0.00 0.22 -0.04 1.64 1.81 1aciA20 LEU 46 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 1aciA20 LEU 46 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 1aciA20 LEU 46 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1aciA20 LYS 47 H -0.01 0.12 -1.15 -0.55 8.42 6.83 1aciA20 LYS 47 HA -0.01 0.08 0.44 -0.75 4.32 4.07 1aciA20 LYS 47 HB2 -0.01 0.07 -0.30 -0.04 1.87 1.59 1aciA20 LYS 47 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.81 1aciA20 LYS 47 HG2 -0.01 0.12 0.12 -0.04 1.46 1.65 1aciA20 LYS 47 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.36 1aciA20 LYS 47 HD2 -0.00 -0.01 0.17 -0.04 1.69 1.81 1aciA20 LYS 47 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1aciA20 LYS 47 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 1aciA20 LYS 47 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 1aciA20 MET 48 H -0.00 0.21 -0.16 -0.55 8.47 7.97 1aciA20 MET 48 HA 0.00 0.18 0.95 -0.75 4.52 4.89 1aciA20 MET 48 HB2 -0.00 0.15 0.09 -0.04 2.15 2.34 1aciA20 MET 48 HB3 0.00 0.09 0.32 -0.04 2.03 2.40 1aciA20 MET 48 HG2 0.00 -0.23 -0.08 -0.04 2.63 2.27 1aciA20 MET 48 HG3 0.00 -0.08 0.04 -0.04 2.56 2.48 1aciA20 MET 48 HE3 0.00 0.02 0.15 -0.04 2.10 2.23 1aciA20 PRO 49 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1aciA20 PRO 49 HB2 0.02 0.05 0.16 -0.04 2.28 2.47 1aciA20 PRO 49 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1aciA20 PRO 49 HG2 0.01 0.00 -0.00 -0.04 2.03 2.00 1aciA20 PRO 49 HG3 0.01 0.08 -0.03 -0.04 2.03 2.05 1aciA20 PRO 49 HD2 0.00 0.04 0.09 -0.04 3.68 3.78 1aciA20 PRO 49 HD3 0.00 0.25 -0.55 -0.04 3.65 3.31 1aciA20 ASP 50 H 0.01 0.43 -0.67 -0.55 8.40 7.63 1aciA20 ASP 50 HA 0.01 -0.01 0.24 -0.75 4.63 4.11 1aciA20 ASP 50 HB2 0.01 0.00 -0.04 -0.04 2.71 2.64 1aciA20 ASP 50 HB3 0.01 0.22 -0.21 -0.04 2.70 2.68 1aciA20 LEU 51 H 0.01 -0.01 -0.68 -0.55 8.37 7.13 1aciA20 LEU 51 HA 0.01 0.10 0.26 -0.75 4.35 3.96 1aciA20 LEU 51 HB2 0.00 0.03 -0.04 -0.04 1.64 1.60 1aciA20 LEU 51 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1aciA20 LEU 51 HG 0.00 -0.29 -0.10 -0.04 1.64 1.21 1aciA20 LEU 51 HD13 0.00 0.03 -0.25 -0.04 0.93 0.67 1aciA20 LEU 51 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1aciA20 ASN 52 H 0.00 -0.09 -0.66 -0.55 8.53 7.24 1aciA20 ASN 52 HA 0.00 0.07 0.25 -0.75 4.76 4.32 1aciA20 ASN 52 HB2 0.00 0.28 0.41 -0.04 2.88 3.53 1aciA20 ASN 52 HB3 0.00 -0.10 -0.27 -0.04 2.79 2.38 1aciA20 ASN 52 HD21 0.00 0.06 -0.02 -0.04 7.03 7.04 1aciA20 ASN 52 HD22 0.00 -0.06 -0.09 -0.04 7.74 7.55 1aciA20 ALA 53 H 0.00 0.36 0.00 -0.55 8.40 8.22 1aciA20 ALA 53 HA 0.00 0.05 0.45 -0.75 4.34 4.09 1aciA20 ALA 53 HB3 0.00 -0.02 -0.18 -0.04 1.41 1.17 1aciA20 ALA 54 H 0.00 0.08 0.14 -0.55 8.40 8.07 1aciA20 ALA 54 HA 0.00 0.15 0.40 -0.75 4.34 4.14 1aciA20 ALA 54 HB3 0.00 0.00 0.16 -0.04 1.41 1.53 1aciA20 SER 55 H 0.00 -0.31 -0.11 -0.55 8.46 7.50 1aciA20 SER 55 HA 0.00 0.29 0.63 -0.75 4.49 4.66 1aciA20 SER 55 HB2 0.00 -0.17 0.10 -0.04 3.95 3.85 1aciA20 SER 55 HB3 0.00 0.11 0.08 -0.04 3.93 4.09 1aciA20 ILE 56 H 0.00 0.01 0.19 -0.55 8.25 7.91 1aciA20 ILE 56 HA 0.00 0.26 0.77 -0.75 4.18 4.45 1aciA20 ILE 56 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 1aciA20 ILE 56 HG12 0.00 0.06 -0.36 -0.04 1.49 1.16 1aciA20 ILE 56 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 1aciA20 ILE 56 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1aciA20 ILE 56 HD13 -0.00 0.03 0.07 -0.04 0.88 0.94 1aciA20 GLU 57 H 0.00 -0.19 0.17 -0.55 8.60 8.04 1aciA20 GLU 57 HA 0.00 0.26 0.66 -0.75 4.29 4.45 1aciA20 GLU 57 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1aciA20 GLU 57 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1aciA20 GLU 57 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1aciA20 GLU 57 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1aciA20 ALA 58 H 0.00 -0.08 0.10 -0.55 8.40 7.87 1aciA20 ALA 58 HA 0.00 0.18 0.44 -0.75 4.34 4.21 1aciA20 ALA 58 HB3 0.00 0.02 0.18 -0.04 1.41 1.57 1aciA20 ALA 59 H 0.00 -0.04 -0.25 -0.55 8.40 7.57 1aciA20 ALA 59 HA 0.00 0.12 0.27 -0.75 4.34 3.98 1aciA20 ALA 59 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 1aciA20 MET 60 H 0.00 0.07 -0.77 -0.55 8.47 7.22 1aciA20 MET 60 HA -0.00 0.04 0.38 -0.75 4.52 4.19 1aciA20 MET 60 HB2 -0.00 0.29 0.21 -0.04 2.15 2.61 1aciA20 MET 60 HB3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 1aciA20 MET 60 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.58 1aciA20 MET 60 HG3 -0.00 0.07 0.07 -0.04 2.56 2.66 1aciA20 MET 60 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1aciA20 ARG 61 H 0.00 0.40 -0.24 -0.55 8.46 8.06 1aciA20 ARG 61 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 1aciA20 ARG 61 HB2 0.00 0.05 0.21 -0.04 1.90 2.12 1aciA20 ARG 61 HB3 0.00 0.03 -0.01 -0.04 1.80 1.77 1aciA20 ARG 61 HG2 0.00 -0.03 0.09 -0.04 1.67 1.69 1aciA20 ARG 61 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1aciA20 ARG 61 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 1aciA20 ARG 61 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 1aciA20 MET 62 H 0.00 0.36 -0.63 -0.55 8.47 7.64 1aciA20 MET 62 HA 0.00 0.08 0.50 -0.75 4.52 4.35 1aciA20 MET 62 HB2 0.00 0.24 0.22 -0.04 2.15 2.56 1aciA20 MET 62 HB3 0.00 -0.01 -0.04 -0.04 2.03 1.94 1aciA20 MET 62 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 1aciA20 MET 62 HG3 0.00 -0.02 -0.08 -0.04 2.56 2.42 1aciA20 MET 62 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 1aciA20 ILE 63 H -0.00 0.42 0.04 -0.55 8.25 8.16 1aciA20 ILE 63 HA -0.00 0.06 0.37 -0.75 4.18 3.86 1aciA20 ILE 63 HB -0.00 0.06 0.15 -0.04 1.89 2.06 1aciA20 ILE 63 HG12 -0.00 -0.00 -0.04 -0.04 1.49 1.40 1aciA20 ILE 63 HG13 -0.00 0.07 0.02 -0.04 1.21 1.25 1aciA20 ILE 63 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1aciA20 ILE 63 HD13 -0.00 0.08 -0.28 -0.04 0.88 0.64 1aciA20 GLU 64 H -0.00 0.49 -0.22 -0.55 8.60 8.32 1aciA20 GLU 64 HA -0.00 0.00 0.39 -0.75 4.29 3.93 1aciA20 GLU 64 HB2 -0.00 -0.01 -0.06 -0.04 2.09 1.98 1aciA20 GLU 64 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 1aciA20 GLU 64 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1aciA20 GLU 64 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.19 1aciA20 GLY 65 H -0.00 0.40 -0.34 -0.55 8.43 7.95 1aciA20 GLY 65 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.88 1aciA20 GLY 65 HA3 -0.00 0.10 0.33 -0.51 4.01 3.93 1aciA20 THR 66 H -0.00 0.20 -1.06 -0.55 8.28 6.87 1aciA20 THR 66 HA -0.00 0.04 0.60 -0.75 4.39 4.27 1aciA20 THR 66 HB -0.00 0.20 0.24 -0.04 4.32 4.71 1aciA20 THR 66 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.98 1aciA20 ALA 67 H -0.00 0.52 0.10 -0.55 8.40 8.47 1aciA20 ALA 67 HA -0.00 0.02 0.25 -0.75 4.34 3.86 1aciA20 ALA 67 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 1aciA20 ARG 68 H -0.00 0.36 -0.39 -0.55 8.46 7.88 1aciA20 ARG 68 HA -0.00 0.17 0.37 -0.75 4.34 4.13 1aciA20 ARG 68 HB2 -0.00 0.14 0.12 -0.04 1.90 2.12 1aciA20 ARG 68 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.69 1aciA20 ARG 68 HG2 -0.00 -0.13 0.11 -0.04 1.67 1.61 1aciA20 ARG 68 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1aciA20 ARG 68 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1aciA20 ARG 68 HD3 -0.00 0.05 -0.05 -0.04 3.22 3.18 1aciA20 SER 69 H -0.00 0.23 -0.22 -0.55 8.46 7.92 1aciA20 SER 69 HA -0.00 0.13 0.65 -0.75 4.49 4.52 1aciA20 SER 69 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 1aciA20 SER 69 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 1aciA20 MET 70 H -0.00 0.20 0.14 -0.55 8.47 8.26 1aciA20 MET 70 HA -0.00 -0.03 0.40 -0.75 4.52 4.13 1aciA20 MET 70 HB2 -0.00 0.07 -0.07 -0.04 2.15 2.11 1aciA20 MET 70 HB3 -0.00 -0.11 0.11 -0.04 2.03 1.98 1aciA20 MET 70 HG2 -0.00 -0.05 0.08 -0.04 2.63 2.62 1aciA20 MET 70 HG3 -0.00 0.05 0.24 -0.04 2.56 2.81 1aciA20 MET 70 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.08 1aciA20 GLY 71 H -0.00 0.14 -1.10 -0.55 8.43 6.92 1aciA20 GLY 71 HA2 -0.00 0.05 0.69 -0.51 4.01 4.24 1aciA20 GLY 71 HA3 -0.00 -0.25 0.34 -0.51 4.01 3.59 1aciA20 ILE 72 H -0.00 -0.13 0.10 -0.55 8.25 7.67 1aciA20 ILE 72 HA -0.00 0.18 0.80 -0.75 4.18 4.40 1aciA20 ILE 72 HB -0.00 -0.03 0.23 -0.04 1.89 2.05 1aciA20 ILE 72 HG12 -0.00 0.00 -0.04 -0.04 1.49 1.41 1aciA20 ILE 72 HG13 -0.00 -0.07 0.05 -0.04 1.21 1.15 1aciA20 ILE 72 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1aciA20 ILE 72 HD13 -0.00 0.06 -0.26 -0.04 0.88 0.64 1aciA20 VAL 73 H -0.00 0.12 0.16 -0.55 8.24 7.97 1aciA20 VAL 73 HA -0.00 0.12 0.59 -0.75 4.13 4.09 1aciA20 VAL 73 HB -0.00 -0.03 -0.05 -0.04 2.12 2.00 1aciA20 VAL 73 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.93 1aciA20 VAL 73 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 1aciA20 VAL 74 H -0.00 0.19 0.15 -0.55 8.24 8.03 1aciA20 VAL 74 HA -0.00 0.10 0.96 -0.75 4.13 4.43 1aciA20 VAL 74 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 1aciA20 VAL 74 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1aciA20 VAL 74 HG23 -0.00 0.03 -0.36 -0.04 0.95 0.58 1aciA20 GLU 75 H -0.00 0.51 0.23 -0.55 8.60 8.80 1aciA20 GLU 75 HA -0.00 0.14 0.74 -0.75 4.29 4.42 1aciA20 GLU 75 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 1aciA20 GLU 75 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 1aciA20 GLU 75 HG2 -0.00 0.39 0.18 -0.04 2.34 2.87 1aciA20 GLU 75 HG3 -0.00 -0.16 0.07 -0.04 2.34 2.21 1aciA20 ASP 76 H -0.00 0.21 0.07 -0.55 8.40 8.13 1aciA20 ASP 76 HA -0.00 0.20 0.71 -0.75 4.63 4.78 1aciA20 ASP 76 HB2 -0.00 0.05 -0.09 -0.04 2.71 2.63 1aciA20 ASP 76 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76