============================================================================= 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 0.171 1.533 4.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmpA16 LYS 1 HA -0.00 -0.03 0.10 -0.75 4.32 3.64 2kmpA16 LYS 1 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 2kmpA16 LYS 1 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 2kmpA16 LYS 1 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2kmpA16 LYS 1 HG3 -0.00 0.01 -0.15 -0.04 1.46 1.28 2kmpA16 LYS 1 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2kmpA16 LYS 1 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2kmpA16 LYS 1 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2kmpA16 LYS 1 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2kmpA16 LYS 2 H -0.00 0.27 0.02 -0.55 8.42 8.16 2kmpA16 LYS 2 HA -0.00 0.07 0.82 -0.75 4.32 4.45 2kmpA16 LYS 2 HB2 -0.00 0.03 -0.00 -0.04 1.87 1.85 2kmpA16 LYS 2 HB3 -0.00 0.04 -0.11 -0.04 1.79 1.67 2kmpA16 LYS 2 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 2kmpA16 LYS 2 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2kmpA16 LYS 2 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2kmpA16 LYS 2 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2kmpA16 LYS 2 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2kmpA16 LYS 2 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2kmpA16 VAL 3 H -0.00 0.14 0.08 -0.55 8.24 7.91 2kmpA16 VAL 3 HA -0.01 0.02 0.56 -0.75 4.13 3.95 2kmpA16 VAL 3 HB -0.01 0.09 0.04 -0.04 2.12 2.20 2kmpA16 VAL 3 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2kmpA16 VAL 3 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 2kmpA16 CYS 4 H -0.01 0.09 0.18 -0.55 8.50 8.21 2kmpA16 CYS 4 HA -0.01 0.10 0.54 -0.75 4.58 4.46 2kmpA16 CYS 4 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.91 2kmpA16 CYS 4 HB3 -0.01 -0.02 -0.03 -0.04 2.97 2.88 2kmpA16 ALA 5 H -0.01 0.15 0.06 -0.55 8.40 8.06 2kmpA16 ALA 5 HA -0.00 0.14 0.77 -0.75 4.34 4.49 2kmpA16 ALA 5 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2kmpA16 CYS 6 H -0.01 0.20 -0.03 -0.55 8.50 8.12 2kmpA16 CYS 6 HA -0.01 0.04 0.47 -0.75 4.58 4.33 2kmpA16 CYS 6 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 2kmpA16 CYS 6 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 2kmpA16 PRO 7 HA -0.00 0.16 0.41 -0.51 4.44 4.50 2kmpA16 PRO 7 HB2 0.00 -0.08 0.08 -0.04 2.28 2.24 2kmpA16 PRO 7 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 2kmpA16 PRO 7 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.97 2kmpA16 PRO 7 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2kmpA16 PRO 7 HD2 -0.01 -0.04 0.17 -0.04 3.68 3.77 2kmpA16 PRO 7 HD3 -0.01 0.18 0.21 -0.04 3.65 4.00 2kmpA16 LYS 8 H 0.00 0.13 0.13 -0.55 8.42 8.13 2kmpA16 LYS 8 HA 0.01 0.20 0.67 -0.75 4.32 4.45 2kmpA16 LYS 8 HB2 0.00 0.02 0.14 -0.04 1.87 2.00 2kmpA16 LYS 8 HB3 0.00 0.07 -0.08 -0.04 1.79 1.74 2kmpA16 LYS 8 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2kmpA16 LYS 8 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.35 2kmpA16 LYS 8 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2kmpA16 LYS 8 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2kmpA16 LYS 8 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2kmpA16 LYS 8 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2kmpA16 ILE 9 H 0.00 -0.01 -0.08 -0.55 8.25 7.61 2kmpA16 ILE 9 HA 0.00 0.10 0.51 -0.75 4.18 4.05 2kmpA16 ILE 9 HB 0.00 0.02 -0.01 -0.04 1.89 1.87 2kmpA16 ILE 9 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 2kmpA16 ILE 9 HG13 0.00 -0.08 -0.02 -0.04 1.21 1.08 2kmpA16 ILE 9 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2kmpA16 ILE 9 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 2kmpA16 LEU 10 H 0.01 0.13 0.08 -0.55 8.37 8.04 2kmpA16 LEU 10 HA 0.01 0.21 0.82 -0.75 4.35 4.63 2kmpA16 LEU 10 HB2 0.01 -0.03 0.22 -0.04 1.64 1.80 2kmpA16 LEU 10 HB3 0.01 0.02 0.16 -0.04 1.64 1.78 2kmpA16 LEU 10 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 2kmpA16 LEU 10 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2kmpA16 LEU 10 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 2kmpA16 LYS 11 H 0.01 0.33 -0.17 -0.55 8.42 8.04 2kmpA16 LYS 11 HA 0.01 0.16 0.61 -0.75 4.32 4.34 2kmpA16 LYS 11 HB2 0.01 -0.10 -0.03 -0.04 1.87 1.71 2kmpA16 LYS 11 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 2kmpA16 LYS 11 HG2 0.01 0.16 -0.00 -0.04 1.46 1.58 2kmpA16 LYS 11 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 2kmpA16 LYS 11 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 2kmpA16 LYS 11 HD3 0.01 0.07 0.11 -0.04 1.68 1.83 2kmpA16 LYS 11 HE2 0.00 0.04 0.05 -0.04 2.99 3.04 2kmpA16 LYS 11 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 2kmpA16 PRO 12 HA 0.04 0.03 -0.01 -0.51 4.44 3.99 2kmpA16 PRO 12 HB2 0.03 0.01 -0.06 -0.04 2.28 2.22 2kmpA16 PRO 12 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 2kmpA16 PRO 12 HG2 0.01 -0.12 -0.01 -0.04 2.03 1.88 2kmpA16 PRO 12 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 2kmpA16 PRO 12 HD2 0.01 0.11 -0.00 -0.04 3.68 3.76 2kmpA16 PRO 12 HD3 0.01 0.10 -0.03 -0.04 3.65 3.69 2kmpA16 VAL 13 H 0.06 0.35 0.06 -0.55 8.24 8.17 2kmpA16 VAL 13 HA 0.03 0.18 0.58 -0.75 4.13 4.17 2kmpA16 VAL 13 HB 0.03 0.21 -0.01 -0.04 2.12 2.31 2kmpA16 VAL 13 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 2kmpA16 VAL 13 HG23 0.06 -0.04 -0.37 -0.04 0.95 0.56 2kmpA16 CYS 14 H 0.03 0.76 0.22 -0.55 8.50 8.96 2kmpA16 CYS 14 HA 0.05 0.21 0.85 -0.75 4.58 4.93 2kmpA16 CYS 14 HB2 0.02 0.07 0.02 -0.04 2.97 3.04 2kmpA16 CYS 14 HB3 0.02 -0.10 0.12 -0.04 2.97 2.97 2kmpA16 GLY 15 H 0.12 0.68 0.28 -0.55 8.43 8.96 2kmpA16 GLY 15 HA2 0.07 0.15 0.73 -0.51 4.01 4.45 2kmpA16 GLY 15 HA3 0.16 0.00 0.34 -0.51 4.01 4.01 2kmpA16 SER 16 H 0.04 0.67 0.23 -0.55 8.46 8.86 2kmpA16 SER 16 HA 0.02 0.11 0.41 -0.75 4.49 4.28 2kmpA16 SER 16 HB2 0.02 0.01 -0.01 -0.04 3.95 3.93 2kmpA16 SER 16 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2kmpA16 ASP 17 H 0.06 0.02 -0.26 -0.55 8.40 7.68 2kmpA16 ASP 17 HA 0.03 0.14 0.48 -0.75 4.63 4.53 2kmpA16 ASP 17 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 2kmpA16 ASP 17 HB3 0.06 0.02 0.07 -0.04 2.70 2.81 2kmpA16 GLY 18 H 0.04 0.37 -0.56 -0.55 8.43 7.73 2kmpA16 GLY 18 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 2kmpA16 GLY 18 HA3 0.00 0.10 0.47 -0.51 4.01 4.08 2kmpA16 ARG 19 H 0.01 -0.07 -0.32 -0.55 8.46 7.53 2kmpA16 ARG 19 HA -0.10 0.19 0.70 -0.75 4.34 4.38 2kmpA16 ARG 19 HB2 -0.11 -0.05 -0.03 -0.04 1.90 1.67 2kmpA16 ARG 19 HB3 -0.56 -0.00 -0.14 -0.04 1.80 1.06 2kmpA16 ARG 19 HG2 -0.10 0.07 -0.06 -0.04 1.67 1.54 2kmpA16 ARG 19 HG3 -0.19 0.01 -0.03 -0.04 1.67 1.42 2kmpA16 ARG 19 HD2 -0.31 0.04 0.01 -0.04 3.22 2.92 2kmpA16 ARG 19 HD3 -0.15 -0.01 0.11 -0.04 3.22 3.13 2kmpA16 THR 20 H -0.18 0.22 0.14 -0.55 8.28 7.90 2kmpA16 THR 20 HA 0.02 0.34 1.01 -0.75 4.39 5.01 2kmpA16 THR 20 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 2kmpA16 THR 20 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 2kmpA16 TYR 21 H 0.24 0.27 0.18 -0.55 8.29 8.43 2kmpA16 TYR 21 HA 0.00 0.22 0.78 -0.75 4.56 4.81 2kmpA16 TYR 21 HB2 0.00 0.01 0.05 -0.04 3.06 3.07 2kmpA16 TYR 21 HB3 0.00 -0.06 0.12 -0.04 2.98 3.00 2kmpA16 TYR 21 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 2kmpA16 TYR 21 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 2kmpA16 ALA 22 H 0.15 0.16 0.13 -0.55 8.40 8.29 2kmpA16 ALA 22 HA 0.05 0.10 0.22 -0.75 4.34 3.95 2kmpA16 ALA 22 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 2kmpA16 ASN 23 H 0.07 0.13 -0.21 -0.55 8.53 7.98 2kmpA16 ASN 23 HA 0.03 0.43 0.33 -0.75 4.76 4.80 2kmpA16 ASN 23 HB2 0.01 -0.20 0.06 -0.04 2.88 2.70 2kmpA16 ASN 23 HB3 0.01 0.14 0.01 -0.04 2.79 2.91 2kmpA16 ASN 23 HD21 -0.00 -0.22 -0.06 -0.04 7.03 6.70 2kmpA16 ASN 23 HD22 0.00 0.32 -0.06 -0.04 7.74 7.96 2kmpA16 SER 24 H 0.01 0.28 0.11 -0.55 8.46 8.31 2kmpA16 SER 24 HA -0.01 0.11 0.46 -0.75 4.49 4.30 2kmpA16 SER 24 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 2kmpA16 SER 24 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 2kmpA16 CYS 25 H -0.01 0.13 -0.06 -0.55 8.50 8.01 2kmpA16 CYS 25 HA -0.03 0.12 0.26 -0.75 4.58 4.17 2kmpA16 CYS 25 HB2 -0.01 0.00 0.12 -0.04 2.97 3.04 2kmpA16 CYS 25 HB3 -0.02 0.03 0.02 -0.04 2.97 2.96 2kmpA16 ILE 26 H -0.03 0.06 -0.35 -0.55 8.25 7.37 2kmpA16 ILE 26 HA -0.07 0.15 0.46 -0.75 4.18 3.97 2kmpA16 ILE 26 HB -0.01 0.02 0.04 -0.04 1.89 1.91 2kmpA16 ILE 26 HG12 -0.00 0.06 0.02 -0.04 1.49 1.52 2kmpA16 ILE 26 HG13 0.04 -0.02 0.02 -0.04 1.21 1.20 2kmpA16 ILE 26 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2kmpA16 ILE 26 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 2kmpA16 ALA 27 H -0.15 0.25 -0.19 -0.55 8.40 7.76 2kmpA16 ALA 27 HA -1.08 0.01 0.38 -0.75 4.34 2.90 2kmpA16 ALA 27 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 2kmpA16 ARG 28 H -0.12 0.51 -0.09 -0.55 8.46 8.21 2kmpA16 ARG 28 HA -0.08 0.26 0.37 -0.75 4.34 4.14 2kmpA16 ARG 28 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.81 2kmpA16 ARG 28 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 2kmpA16 ARG 28 HG2 -0.06 0.01 0.09 -0.04 1.67 1.68 2kmpA16 ARG 28 HG3 -0.05 0.10 -0.10 -0.04 1.67 1.58 2kmpA16 ARG 28 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 2kmpA16 ARG 28 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 2kmpA16 CYS 29 H -0.11 0.29 -0.43 -0.55 8.50 7.70 2kmpA16 CYS 29 HA -0.05 0.02 0.41 -0.75 4.58 4.21 2kmpA16 CYS 29 HB2 -0.06 0.10 0.19 -0.04 2.97 3.17 2kmpA16 CYS 29 HB3 -0.08 0.12 0.15 -0.04 2.97 3.12 2kmpA16 ASN 30 H -0.17 0.36 -0.20 -0.55 8.53 7.97 2kmpA16 ASN 30 HA -0.04 0.06 0.57 -0.75 4.76 4.59 2kmpA16 ASN 30 HB2 -0.27 0.17 0.18 -0.04 2.88 2.92 2kmpA16 ASN 30 HB3 -0.04 -0.07 0.11 -0.04 2.79 2.75 2kmpA16 ASN 30 HD21 -0.28 0.13 0.03 -0.04 7.03 6.87 2kmpA16 ASN 30 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.68 2kmpA16 GLY 31 H -0.07 0.40 -0.59 -0.55 8.43 7.62 2kmpA16 GLY 31 HA2 -0.03 0.08 0.28 -0.51 4.01 3.82 2kmpA16 GLY 31 HA3 -0.02 0.07 0.51 -0.51 4.01 4.05 2kmpA16 VAL 32 H -0.05 0.14 -0.26 -0.55 8.24 7.52 2kmpA16 VAL 32 HA -0.00 0.05 0.63 -0.75 4.13 4.05 2kmpA16 VAL 32 HB 0.03 -0.11 0.07 -0.04 2.12 2.07 2kmpA16 VAL 32 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 2kmpA16 VAL 32 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2kmpA16 SER 33 H -0.00 0.10 0.15 -0.55 8.46 8.16 2kmpA16 SER 33 HA -0.01 0.17 0.61 -0.75 4.49 4.50 2kmpA16 SER 33 HB2 -0.00 0.08 0.09 -0.04 3.95 4.08 2kmpA16 SER 33 HB3 0.00 0.00 -0.01 -0.04 3.93 3.89 2kmpA16 ILE 34 H -0.00 0.19 0.08 -0.55 8.25 7.97 2kmpA16 ILE 34 HA 0.02 0.08 0.69 -0.75 4.18 4.23 2kmpA16 ILE 34 HB 0.00 0.01 0.07 -0.04 1.89 1.94 2kmpA16 ILE 34 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 2kmpA16 ILE 34 HG13 -0.00 -0.05 -0.05 -0.04 1.21 1.07 2kmpA16 ILE 34 HG23 0.02 0.00 -0.25 -0.04 0.93 0.66 2kmpA16 ILE 34 HD13 -0.00 0.03 -0.27 -0.04 0.88 0.60 2kmpA16 LYS 35 H 0.03 0.36 0.23 -0.55 8.42 8.49 2kmpA16 LYS 35 HA 0.01 0.04 0.52 -0.75 4.32 4.14 2kmpA16 LYS 35 HB2 0.02 -0.07 -0.26 -0.04 1.87 1.52 2kmpA16 LYS 35 HB3 0.02 0.07 -0.10 -0.04 1.79 1.74 2kmpA16 LYS 35 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 2kmpA16 LYS 35 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 2kmpA16 LYS 35 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2kmpA16 LYS 35 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2kmpA16 LYS 35 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2kmpA16 LYS 35 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2kmpA16 SER 36 H 0.02 0.40 0.06 -0.55 8.46 8.40 2kmpA16 SER 36 HA 0.01 0.05 0.41 -0.75 4.49 4.21 2kmpA16 SER 36 HB2 0.01 0.10 0.05 -0.04 3.95 4.06 2kmpA16 SER 36 HB3 0.01 0.12 0.07 -0.04 3.93 4.09 2kmpA16 GLU 37 H 0.01 0.14 0.14 -0.55 8.60 8.34 2kmpA16 GLU 37 HA 0.02 0.03 0.74 -0.75 4.29 4.32 2kmpA16 GLU 37 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 2kmpA16 GLU 37 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2kmpA16 GLU 37 HG2 0.01 0.08 -0.07 -0.04 2.34 2.31 2kmpA16 GLU 37 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 2kmpA16 GLY 38 H 0.02 0.25 0.22 -0.55 8.43 8.37 2kmpA16 GLY 38 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2kmpA16 GLY 38 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 2kmpA16 SER 39 H 0.01 0.08 -0.07 -0.55 8.46 7.94 2kmpA16 SER 39 HA 0.01 -0.01 0.27 -0.75 4.49 4.01 2kmpA16 SER 39 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2kmpA16 SER 39 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 2kmpA16 CYS 40 H 0.00 0.04 -0.02 -0.55 8.50 7.97 2kmpA16 CYS 40 HA 0.00 0.15 0.33 -0.75 4.58 4.31 2kmpA16 CYS 40 HB2 0.00 0.09 -0.04 -0.04 2.97 2.98 2kmpA16 CYS 40 HB3 0.01 0.00 0.01 -0.04 2.97 2.95 2kmpA16 PRO 41 HA -0.00 0.04 0.41 -0.51 4.44 4.39 2kmpA16 PRO 41 HB2 -0.00 -0.08 0.00 -0.04 2.28 2.16 2kmpA16 PRO 41 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2kmpA16 PRO 41 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2kmpA16 PRO 41 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2kmpA16 PRO 41 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2kmpA16 PRO 41 HD3 0.00 0.20 0.15 -0.04 3.65 3.95 2kmpA16 THR 42 H -0.00 0.18 0.18 -0.55 8.28 8.09 2kmpA16 THR 42 HA -0.01 0.20 0.60 -0.75 4.39 4.43 2kmpA16 THR 42 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 2kmpA16 THR 42 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2kmpA16 GLY 43 H -0.00 0.05 -0.10 -0.55 8.43 7.83 2kmpA16 GLY 43 HA2 -0.00 0.13 0.40 -0.51 4.01 4.03 2kmpA16 GLY 43 HA3 -0.00 0.01 0.25 -0.51 4.01 3.76 2kmpA16 ILE 44 H -0.00 0.06 -0.38 -0.55 8.25 7.38 2kmpA16 ILE 44 HA -0.00 0.14 0.43 -0.75 4.18 3.99 2kmpA16 ILE 44 HB -0.00 0.08 -0.01 -0.04 1.89 1.91 2kmpA16 ILE 44 HG12 -0.00 -0.09 -0.09 -0.04 1.49 1.27 2kmpA16 ILE 44 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 2kmpA16 ILE 44 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 2kmpA16 ILE 44 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74