============================================================================= 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. TYR 21 0.840 2.150 -0.441 -3.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmoA9 LYS 1 HA 0.00 -0.09 0.19 -0.75 4.32 3.67 2kmoA9 LYS 1 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 2kmoA9 LYS 1 HB3 0.00 -0.04 0.00 -0.04 1.79 1.72 2kmoA9 LYS 1 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 2kmoA9 LYS 1 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2kmoA9 LYS 1 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2kmoA9 LYS 1 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2kmoA9 LYS 1 HE2 0.00 -0.07 0.07 -0.04 2.99 2.94 2kmoA9 LYS 1 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2kmoA9 LYS 2 H -0.00 0.07 0.07 -0.55 8.42 8.01 2kmoA9 LYS 2 HA -0.00 -0.00 0.30 -0.75 4.32 3.86 2kmoA9 LYS 2 HB2 -0.00 0.11 -0.16 -0.04 1.87 1.78 2kmoA9 LYS 2 HB3 -0.01 0.00 0.14 -0.04 1.79 1.89 2kmoA9 LYS 2 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2kmoA9 LYS 2 HG3 -0.00 -0.06 -0.00 -0.04 1.46 1.35 2kmoA9 LYS 2 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 2kmoA9 LYS 2 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2kmoA9 LYS 2 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kmoA9 LYS 2 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2kmoA9 VAL 3 H -0.00 -0.03 -0.22 -0.55 8.24 7.45 2kmoA9 VAL 3 HA -0.01 0.08 0.38 -0.75 4.13 3.83 2kmoA9 VAL 3 HB 0.00 -0.05 -0.01 -0.04 2.12 2.02 2kmoA9 VAL 3 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 2kmoA9 VAL 3 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2kmoA9 CYS 4 H -0.01 0.09 0.15 -0.55 8.50 8.18 2kmoA9 CYS 4 HA -0.01 0.10 0.51 -0.75 4.58 4.42 2kmoA9 CYS 4 HB2 -0.02 -0.06 -0.01 -0.04 2.97 2.84 2kmoA9 CYS 4 HB3 -0.01 0.00 0.01 -0.04 2.97 2.93 2kmoA9 ALA 5 H -0.01 0.14 0.10 -0.55 8.40 8.08 2kmoA9 ALA 5 HA -0.00 0.08 0.47 -0.75 4.34 4.13 2kmoA9 ALA 5 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2kmoA9 CYS 6 H -0.00 0.32 0.27 -0.55 8.50 8.54 2kmoA9 CYS 6 HA -0.00 0.13 0.74 -0.75 4.58 4.69 2kmoA9 CYS 6 HB2 0.00 0.06 -0.02 -0.04 2.97 2.97 2kmoA9 CYS 6 HB3 0.00 -0.03 0.02 -0.04 2.97 2.92 2kmoA9 PRO 7 HA 0.00 0.13 0.42 -0.51 4.44 4.49 2kmoA9 PRO 7 HB2 0.00 -0.08 0.08 -0.04 2.28 2.25 2kmoA9 PRO 7 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2kmoA9 PRO 7 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 2kmoA9 PRO 7 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2kmoA9 PRO 7 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 2kmoA9 PRO 7 HD3 0.00 0.19 0.17 -0.04 3.65 3.98 2kmoA9 LYS 8 H 0.00 0.14 0.14 -0.55 8.42 8.15 2kmoA9 LYS 8 HA 0.01 0.16 0.39 -0.75 4.32 4.13 2kmoA9 LYS 8 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 2kmoA9 LYS 8 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2kmoA9 LYS 8 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 2kmoA9 LYS 8 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2kmoA9 LYS 8 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2kmoA9 LYS 8 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2kmoA9 LYS 8 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2kmoA9 LYS 8 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2kmoA9 ILE 9 H 0.01 -0.04 -0.38 -0.55 8.25 7.30 2kmoA9 ILE 9 HA 0.01 -0.01 0.28 -0.75 4.18 3.70 2kmoA9 ILE 9 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 2kmoA9 ILE 9 HG12 0.00 0.04 0.01 -0.04 1.49 1.51 2kmoA9 ILE 9 HG13 0.01 -0.12 0.02 -0.04 1.21 1.08 2kmoA9 ILE 9 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 2kmoA9 ILE 9 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 2kmoA9 LEU 10 H 0.01 0.08 0.14 -0.55 8.37 8.05 2kmoA9 LEU 10 HA 0.01 0.15 0.64 -0.75 4.35 4.40 2kmoA9 LEU 10 HB2 0.01 -0.04 0.25 -0.04 1.64 1.81 2kmoA9 LEU 10 HB3 0.01 0.01 0.18 -0.04 1.64 1.79 2kmoA9 LEU 10 HG 0.01 0.08 0.09 -0.04 1.64 1.77 2kmoA9 LEU 10 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2kmoA9 LEU 10 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2kmoA9 LYS 11 H 0.02 0.54 0.06 -0.55 8.42 8.48 2kmoA9 LYS 11 HA 0.01 0.13 0.72 -0.75 4.32 4.42 2kmoA9 LYS 11 HB2 0.01 -0.05 -0.18 -0.04 1.87 1.61 2kmoA9 LYS 11 HB3 0.01 -0.10 0.17 -0.04 1.79 1.83 2kmoA9 LYS 11 HG2 0.01 0.05 0.09 -0.04 1.46 1.57 2kmoA9 LYS 11 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 2kmoA9 LYS 11 HD2 0.02 -0.14 0.04 -0.04 1.69 1.57 2kmoA9 LYS 11 HD3 0.01 0.19 -0.11 -0.04 1.68 1.74 2kmoA9 LYS 11 HE2 0.01 -0.04 0.02 -0.04 2.99 2.95 2kmoA9 LYS 11 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2kmoA9 PRO 12 HA 0.04 0.27 0.25 -0.51 4.44 4.48 2kmoA9 PRO 12 HB2 -0.01 -0.05 -0.15 -0.04 2.28 2.03 2kmoA9 PRO 12 HB3 0.01 0.12 0.07 -0.04 2.02 2.17 2kmoA9 PRO 12 HG2 -0.00 -0.14 0.00 -0.04 2.03 1.85 2kmoA9 PRO 12 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 2kmoA9 PRO 12 HD2 0.01 0.12 0.02 -0.04 3.68 3.78 2kmoA9 PRO 12 HD3 0.01 0.09 -0.05 -0.04 3.65 3.66 2kmoA9 VAL 13 H 0.04 0.25 0.11 -0.55 8.24 8.10 2kmoA9 VAL 13 HA 0.03 0.09 0.73 -0.75 4.13 4.21 2kmoA9 VAL 13 HB 0.07 0.11 -0.05 -0.04 2.12 2.20 2kmoA9 VAL 13 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2kmoA9 VAL 13 HG23 0.16 -0.03 -0.28 -0.04 0.95 0.75 2kmoA9 CYS 14 H 0.02 0.61 0.20 -0.55 8.50 8.78 2kmoA9 CYS 14 HA -0.06 0.14 0.77 -0.75 4.58 4.67 2kmoA9 CYS 14 HB2 -0.02 0.07 -0.08 -0.04 2.97 2.89 2kmoA9 CYS 14 HB3 0.00 -0.08 0.09 -0.04 2.97 2.94 2kmoA9 GLY 15 H -0.05 0.72 0.31 -0.55 8.43 8.87 2kmoA9 GLY 15 HA2 0.18 0.22 0.68 -0.51 4.01 4.58 2kmoA9 GLY 15 HA3 0.30 -0.03 0.31 -0.51 4.01 4.08 2kmoA9 SER 16 H 0.08 0.62 0.24 -0.55 8.46 8.85 2kmoA9 SER 16 HA 0.03 0.09 0.33 -0.75 4.49 4.19 2kmoA9 SER 16 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 2kmoA9 SER 16 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 2kmoA9 ASP 17 H 0.08 0.03 -0.23 -0.55 8.40 7.73 2kmoA9 ASP 17 HA 0.03 0.14 0.50 -0.75 4.63 4.54 2kmoA9 ASP 17 HB2 0.10 -0.07 0.04 -0.04 2.71 2.73 2kmoA9 ASP 17 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2kmoA9 GLY 18 H 0.02 0.22 -0.37 -0.55 8.43 7.75 2kmoA9 GLY 18 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2kmoA9 GLY 18 HA3 -0.01 0.15 0.62 -0.51 4.01 4.25 2kmoA9 ARG 19 H -0.04 -0.04 -0.17 -0.55 8.46 7.66 2kmoA9 ARG 19 HA -0.15 0.14 0.56 -0.75 4.34 4.14 2kmoA9 ARG 19 HB2 -0.06 0.02 0.01 -0.04 1.90 1.83 2kmoA9 ARG 19 HB3 -0.33 -0.05 -0.07 -0.04 1.80 1.31 2kmoA9 ARG 19 HG2 -0.27 0.12 0.12 -0.04 1.67 1.61 2kmoA9 ARG 19 HG3 -0.10 0.02 0.06 -0.04 1.67 1.61 2kmoA9 ARG 19 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2kmoA9 ARG 19 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 2kmoA9 THR 20 H -0.29 0.19 0.21 -0.55 8.28 7.84 2kmoA9 THR 20 HA -0.42 0.33 0.95 -0.75 4.39 4.50 2kmoA9 THR 20 HB -0.13 -0.14 0.07 -0.04 4.32 4.08 2kmoA9 THR 20 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.06 2kmoA9 TYR 21 H -0.13 0.32 0.22 -0.55 8.29 8.15 2kmoA9 TYR 21 HA 0.00 0.20 0.73 -0.75 4.56 4.73 2kmoA9 TYR 21 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 2kmoA9 TYR 21 HB3 0.00 -0.02 0.08 -0.04 2.98 3.01 2kmoA9 TYR 21 HD2 0.00 0.04 -0.10 -0.04 7.15 7.05 2kmoA9 TYR 21 HE2 0.00 0.01 -0.10 -0.04 6.85 6.71 2kmoA9 ALA 22 H 0.14 0.15 0.12 -0.55 8.40 8.26 2kmoA9 ALA 22 HA 0.04 0.08 0.31 -0.75 4.34 4.02 2kmoA9 ALA 22 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 2kmoA9 ASN 23 H 0.07 0.04 -0.01 -0.55 8.53 8.09 2kmoA9 ASN 23 HA 0.05 0.48 0.37 -0.75 4.76 4.91 2kmoA9 ASN 23 HB2 0.02 -0.04 0.20 -0.04 2.88 3.02 2kmoA9 ASN 23 HB3 0.02 0.29 -0.13 -0.04 2.79 2.93 2kmoA9 ASN 23 HD21 0.01 0.08 0.02 -0.04 7.03 7.09 2kmoA9 ASN 23 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 2kmoA9 SER 24 H 0.02 0.29 0.13 -0.55 8.46 8.35 2kmoA9 SER 24 HA 0.02 0.09 0.39 -0.75 4.49 4.24 2kmoA9 SER 24 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 2kmoA9 SER 24 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 2kmoA9 CYS 25 H 0.00 0.10 -0.17 -0.55 8.50 7.89 2kmoA9 CYS 25 HA -0.01 0.10 0.27 -0.75 4.58 4.19 2kmoA9 CYS 25 HB2 -0.00 0.02 0.10 -0.04 2.97 3.04 2kmoA9 CYS 25 HB3 -0.00 -0.04 0.07 -0.04 2.97 2.95 2kmoA9 ILE 26 H -0.01 0.06 -0.30 -0.55 8.25 7.46 2kmoA9 ILE 26 HA -0.04 0.14 0.45 -0.75 4.18 3.97 2kmoA9 ILE 26 HB 0.00 0.00 0.07 -0.04 1.89 1.93 2kmoA9 ILE 26 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 2kmoA9 ILE 26 HG13 -0.05 0.04 0.03 -0.04 1.21 1.18 2kmoA9 ILE 26 HG23 0.03 0.01 0.02 -0.04 0.93 0.96 2kmoA9 ILE 26 HD13 -0.01 0.01 0.02 -0.04 0.88 0.87 2kmoA9 ALA 27 H -0.07 0.31 -0.12 -0.55 8.40 7.98 2kmoA9 ALA 27 HA -0.64 0.02 0.24 -0.75 4.34 3.21 2kmoA9 ALA 27 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.35 2kmoA9 ARG 28 H -0.07 0.61 -0.07 -0.55 8.46 8.38 2kmoA9 ARG 28 HA -0.06 0.10 0.44 -0.75 4.34 4.07 2kmoA9 ARG 28 HB2 -0.04 0.08 0.08 -0.04 1.90 1.99 2kmoA9 ARG 28 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 2kmoA9 ARG 28 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 2kmoA9 ARG 28 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.50 2kmoA9 ARG 28 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2kmoA9 ARG 28 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2kmoA9 CYS 29 H -0.07 0.30 -0.31 -0.55 8.50 7.86 2kmoA9 CYS 29 HA -0.04 0.04 0.41 -0.75 4.58 4.24 2kmoA9 CYS 29 HB2 -0.04 0.12 0.16 -0.04 2.97 3.17 2kmoA9 CYS 29 HB3 -0.05 0.02 0.13 -0.04 2.97 3.03 2kmoA9 ASN 30 H -0.14 0.45 -0.15 -0.55 8.53 8.14 2kmoA9 ASN 30 HA -0.08 0.06 0.49 -0.75 4.76 4.48 2kmoA9 ASN 30 HB2 -0.30 0.11 0.12 -0.04 2.88 2.77 2kmoA9 ASN 30 HB3 -0.27 -0.07 0.00 -0.04 2.79 2.42 2kmoA9 ASN 30 HD21 -0.10 0.02 -0.01 -0.04 7.03 6.90 2kmoA9 ASN 30 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 2kmoA9 GLY 31 H -0.08 0.31 -0.54 -0.55 8.43 7.57 2kmoA9 GLY 31 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 2kmoA9 GLY 31 HA3 -0.04 0.06 0.49 -0.51 4.01 4.02 2kmoA9 VAL 32 H -0.10 0.31 -0.04 -0.55 8.24 7.87 2kmoA9 VAL 32 HA -0.01 0.11 0.82 -0.75 4.13 4.30 2kmoA9 VAL 32 HB 0.01 -0.01 -0.08 -0.04 2.12 2.00 2kmoA9 VAL 32 HG13 0.05 -0.02 0.02 -0.04 0.97 0.97 2kmoA9 VAL 32 HG23 -0.13 0.07 -0.15 -0.04 0.95 0.69 2kmoA9 SER 33 H 0.01 0.09 0.15 -0.55 8.46 8.17 2kmoA9 SER 33 HA 0.00 0.13 0.62 -0.75 4.49 4.48 2kmoA9 SER 33 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2kmoA9 SER 33 HB3 0.01 0.08 0.00 -0.04 3.93 3.99 2kmoA9 ILE 34 H 0.02 0.20 0.11 -0.55 8.25 8.03 2kmoA9 ILE 34 HA 0.08 0.17 0.89 -0.75 4.18 4.57 2kmoA9 ILE 34 HB 0.06 0.10 -0.07 -0.04 1.89 1.94 2kmoA9 ILE 34 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.39 2kmoA9 ILE 34 HG13 0.02 -0.02 0.08 -0.04 1.21 1.25 2kmoA9 ILE 34 HG23 0.07 0.00 -0.25 -0.04 0.93 0.72 2kmoA9 ILE 34 HD13 0.02 0.01 -0.26 -0.04 0.88 0.61 2kmoA9 LYS 35 H 0.04 0.72 0.27 -0.55 8.42 8.90 2kmoA9 LYS 35 HA 0.02 0.08 0.53 -0.75 4.32 4.19 2kmoA9 LYS 35 HB2 0.03 -0.05 -0.15 -0.04 1.87 1.65 2kmoA9 LYS 35 HB3 0.02 0.06 -0.05 -0.04 1.79 1.77 2kmoA9 LYS 35 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2kmoA9 LYS 35 HG3 0.01 -0.03 0.01 -0.04 1.46 1.42 2kmoA9 LYS 35 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2kmoA9 LYS 35 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 2kmoA9 LYS 35 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2kmoA9 LYS 35 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2kmoA9 SER 36 H 0.02 0.30 0.17 -0.55 8.46 8.41 2kmoA9 SER 36 HA 0.01 0.07 0.24 -0.75 4.49 4.06 2kmoA9 SER 36 HB2 0.01 0.12 -0.01 -0.04 3.95 4.03 2kmoA9 SER 36 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2kmoA9 GLU 37 H 0.01 0.13 0.14 -0.55 8.60 8.33 2kmoA9 GLU 37 HA 0.02 0.07 0.84 -0.75 4.29 4.47 2kmoA9 GLU 37 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2kmoA9 GLU 37 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2kmoA9 GLU 37 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2kmoA9 GLU 37 HG3 0.01 0.05 -0.14 -0.04 2.34 2.21 2kmoA9 GLY 38 H 0.01 0.54 0.21 -0.55 8.43 8.65 2kmoA9 GLY 38 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2kmoA9 GLY 38 HA3 -0.00 0.11 0.48 -0.51 4.01 4.09 2kmoA9 SER 39 H -0.01 0.09 0.00 -0.55 8.46 7.99 2kmoA9 SER 39 HA -0.04 -0.00 0.40 -0.75 4.49 4.09 2kmoA9 SER 39 HB2 -0.02 -0.00 -0.00 -0.04 3.95 3.88 2kmoA9 SER 39 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 2kmoA9 CYS 40 H -0.06 0.05 0.01 -0.55 8.50 7.95 2kmoA9 CYS 40 HA -0.02 0.10 0.40 -0.75 4.58 4.30 2kmoA9 CYS 40 HB2 -0.06 -0.06 -0.01 -0.04 2.97 2.81 2kmoA9 CYS 40 HB3 -0.04 0.16 -0.05 -0.04 2.97 3.00 2kmoA9 PRO 41 HA -0.02 0.09 0.41 -0.51 4.44 4.42 2kmoA9 PRO 41 HB2 -0.01 -0.09 -0.12 -0.04 2.28 2.02 2kmoA9 PRO 41 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 2kmoA9 PRO 41 HG2 -0.01 -0.04 -0.05 -0.04 2.03 1.88 2kmoA9 PRO 41 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.03 2kmoA9 PRO 41 HD2 -0.01 0.10 0.16 -0.04 3.68 3.88 2kmoA9 PRO 41 HD3 -0.01 0.20 0.14 -0.04 3.65 3.94 2kmoA9 THR 42 H -0.01 0.13 0.10 -0.55 8.28 7.95 2kmoA9 THR 42 HA -0.02 0.16 0.41 -0.75 4.39 4.19 2kmoA9 THR 42 HB -0.01 0.00 0.10 -0.04 4.32 4.37 2kmoA9 THR 42 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2kmoA9 GLY 43 H -0.01 -0.01 -0.47 -0.55 8.43 7.40 2kmoA9 GLY 43 HA2 -0.01 0.14 0.50 -0.51 4.01 4.14 2kmoA9 GLY 43 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 2kmoA9 ILE 44 H -0.01 0.21 -0.10 -0.55 8.25 7.80 2kmoA9 ILE 44 HA -0.01 0.09 0.30 -0.75 4.18 3.81 2kmoA9 ILE 44 HB -0.01 0.05 0.04 -0.04 1.89 1.93 2kmoA9 ILE 44 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.45 2kmoA9 ILE 44 HG13 -0.00 0.03 0.01 -0.04 1.21 1.20 2kmoA9 ILE 44 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 2kmoA9 ILE 44 HD13 -0.00 0.00 0.02 -0.04 0.88 0.85