============================================================================= 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 0.808 1.562 4.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmpA1 LYS 1 HA -0.00 -0.04 0.20 -0.75 4.32 3.72 2kmpA1 LYS 1 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 2kmpA1 LYS 1 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2kmpA1 LYS 1 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2kmpA1 LYS 1 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 2kmpA1 LYS 1 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2kmpA1 LYS 1 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2kmpA1 LYS 1 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2kmpA1 LYS 1 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2kmpA1 LYS 2 H -0.00 0.28 0.15 -0.55 8.42 8.29 2kmpA1 LYS 2 HA -0.00 0.06 0.56 -0.75 4.32 4.19 2kmpA1 LYS 2 HB2 -0.00 0.13 0.03 -0.04 1.87 1.98 2kmpA1 LYS 2 HB3 -0.00 -0.21 0.13 -0.04 1.79 1.66 2kmpA1 LYS 2 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 2kmpA1 LYS 2 HG3 -0.00 0.07 -0.40 -0.04 1.46 1.08 2kmpA1 LYS 2 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 2kmpA1 LYS 2 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2kmpA1 LYS 2 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2kmpA1 LYS 2 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 2kmpA1 VAL 3 H -0.00 0.12 0.14 -0.55 8.24 7.95 2kmpA1 VAL 3 HA -0.00 0.13 0.58 -0.75 4.13 4.09 2kmpA1 VAL 3 HB -0.00 0.02 0.06 -0.04 2.12 2.16 2kmpA1 VAL 3 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 2kmpA1 VAL 3 HG23 -0.00 0.00 0.04 -0.04 0.95 0.94 2kmpA1 CYS 4 H -0.00 -0.02 -0.07 -0.55 8.50 7.86 2kmpA1 CYS 4 HA -0.00 0.10 0.61 -0.75 4.58 4.53 2kmpA1 CYS 4 HB2 -0.01 -0.00 -0.01 -0.04 2.97 2.91 2kmpA1 CYS 4 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 2kmpA1 ALA 5 H -0.00 0.21 0.11 -0.55 8.40 8.16 2kmpA1 ALA 5 HA -0.00 0.07 0.57 -0.75 4.34 4.23 2kmpA1 ALA 5 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36 2kmpA1 CYS 6 H -0.00 0.13 0.06 -0.55 8.50 8.14 2kmpA1 CYS 6 HA -0.01 0.05 0.54 -0.75 4.58 4.42 2kmpA1 CYS 6 HB2 -0.00 0.02 0.05 -0.04 2.97 3.00 2kmpA1 CYS 6 HB3 -0.00 0.04 0.01 -0.04 2.97 2.97 2kmpA1 PRO 7 HA 0.00 0.13 0.48 -0.51 4.44 4.54 2kmpA1 PRO 7 HB2 0.00 -0.07 0.07 -0.04 2.28 2.24 2kmpA1 PRO 7 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2kmpA1 PRO 7 HG2 0.00 -0.01 0.08 -0.04 2.03 2.07 2kmpA1 PRO 7 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 2kmpA1 PRO 7 HD2 -0.00 -0.04 0.22 -0.04 3.68 3.82 2kmpA1 PRO 7 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 2kmpA1 LYS 8 H 0.00 0.15 0.16 -0.55 8.42 8.18 2kmpA1 LYS 8 HA 0.01 0.19 0.64 -0.75 4.32 4.40 2kmpA1 LYS 8 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 2kmpA1 LYS 8 HB3 0.00 0.06 -0.00 -0.04 1.79 1.82 2kmpA1 LYS 8 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 2kmpA1 LYS 8 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.33 2kmpA1 LYS 8 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2kmpA1 LYS 8 HD3 0.00 0.03 0.00 -0.04 1.68 1.68 2kmpA1 LYS 8 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2kmpA1 LYS 8 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2kmpA1 ILE 9 H 0.01 -0.01 -0.14 -0.55 8.25 7.56 2kmpA1 ILE 9 HA 0.01 0.08 0.49 -0.75 4.18 4.01 2kmpA1 ILE 9 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 2kmpA1 ILE 9 HG12 0.00 0.05 0.02 -0.04 1.49 1.53 2kmpA1 ILE 9 HG13 0.00 -0.14 0.08 -0.04 1.21 1.12 2kmpA1 ILE 9 HG23 0.00 0.03 -0.06 -0.04 0.93 0.87 2kmpA1 ILE 9 HD13 0.00 0.02 0.02 -0.04 0.88 0.87 2kmpA1 LEU 10 H 0.01 0.12 0.12 -0.55 8.37 8.07 2kmpA1 LEU 10 HA 0.01 0.16 0.55 -0.75 4.35 4.31 2kmpA1 LEU 10 HB2 0.01 0.02 0.17 -0.04 1.64 1.79 2kmpA1 LEU 10 HB3 0.01 -0.01 0.25 -0.04 1.64 1.85 2kmpA1 LEU 10 HG 0.01 0.03 0.06 -0.04 1.64 1.70 2kmpA1 LEU 10 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 2kmpA1 LEU 10 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2kmpA1 LYS 11 H 0.01 0.48 0.07 -0.55 8.42 8.43 2kmpA1 LYS 11 HA 0.01 0.15 0.74 -0.75 4.32 4.46 2kmpA1 LYS 11 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 2kmpA1 LYS 11 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 2kmpA1 LYS 11 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 2kmpA1 LYS 11 HG3 0.01 -0.08 -0.48 -0.04 1.46 0.87 2kmpA1 LYS 11 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2kmpA1 LYS 11 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 2kmpA1 LYS 11 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 2kmpA1 LYS 11 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2kmpA1 PRO 12 HA 0.04 0.05 -0.01 -0.51 4.44 4.01 2kmpA1 PRO 12 HB2 0.02 -0.00 -0.09 -0.04 2.28 2.16 2kmpA1 PRO 12 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 2kmpA1 PRO 12 HG2 0.01 -0.13 -0.02 -0.04 2.03 1.85 2kmpA1 PRO 12 HG3 0.01 0.04 -0.01 -0.04 2.03 2.04 2kmpA1 PRO 12 HD2 0.01 0.12 0.02 -0.04 3.68 3.79 2kmpA1 PRO 12 HD3 0.01 0.11 -0.10 -0.04 3.65 3.63 2kmpA1 VAL 13 H 0.07 0.38 0.11 -0.55 8.24 8.25 2kmpA1 VAL 13 HA 0.03 0.20 0.71 -0.75 4.13 4.32 2kmpA1 VAL 13 HB 0.05 0.14 -0.06 -0.04 2.12 2.22 2kmpA1 VAL 13 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 2kmpA1 VAL 13 HG23 0.10 -0.04 -0.27 -0.04 0.95 0.70 2kmpA1 CYS 14 H 0.04 0.64 0.20 -0.55 8.50 8.82 2kmpA1 CYS 14 HA 0.02 0.20 0.90 -0.75 4.58 4.95 2kmpA1 CYS 14 HB2 0.01 0.06 -0.03 -0.04 2.97 2.97 2kmpA1 CYS 14 HB3 0.02 -0.11 0.11 -0.04 2.97 2.95 2kmpA1 GLY 15 H 0.11 0.67 0.23 -0.55 8.43 8.89 2kmpA1 GLY 15 HA2 0.10 0.12 0.73 -0.51 4.01 4.45 2kmpA1 GLY 15 HA3 0.25 0.01 0.29 -0.51 4.01 4.04 2kmpA1 SER 16 H 0.06 0.52 0.19 -0.55 8.46 8.68 2kmpA1 SER 16 HA 0.03 0.12 0.37 -0.75 4.49 4.26 2kmpA1 SER 16 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 2kmpA1 SER 16 HB3 0.02 0.04 0.04 -0.04 3.93 4.00 2kmpA1 ASP 17 H 0.07 0.02 -0.33 -0.55 8.40 7.62 2kmpA1 ASP 17 HA 0.03 0.16 0.56 -0.75 4.63 4.62 2kmpA1 ASP 17 HB2 0.10 -0.06 0.02 -0.04 2.71 2.73 2kmpA1 ASP 17 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 2kmpA1 GLY 18 H 0.03 0.44 -0.42 -0.55 8.43 7.94 2kmpA1 GLY 18 HA2 -0.00 0.06 0.25 -0.51 4.01 3.80 2kmpA1 GLY 18 HA3 -0.01 0.11 0.48 -0.51 4.01 4.08 2kmpA1 ARG 19 H -0.02 -0.04 -0.39 -0.55 8.46 7.46 2kmpA1 ARG 19 HA -0.16 0.14 0.64 -0.75 4.34 4.21 2kmpA1 ARG 19 HB2 -0.14 -0.05 -0.03 -0.04 1.90 1.64 2kmpA1 ARG 19 HB3 -0.85 0.01 -0.19 -0.04 1.80 0.72 2kmpA1 ARG 19 HG2 -0.11 0.05 -0.03 -0.04 1.67 1.54 2kmpA1 ARG 19 HG3 -0.15 0.01 -0.03 -0.04 1.67 1.46 2kmpA1 ARG 19 HD2 -0.39 0.08 0.03 -0.04 3.22 2.89 2kmpA1 ARG 19 HD3 -0.19 -0.02 0.11 -0.04 3.22 3.08 2kmpA1 THR 20 H -0.28 0.22 0.17 -0.55 8.28 7.83 2kmpA1 THR 20 HA -0.11 0.33 1.01 -0.75 4.39 4.87 2kmpA1 THR 20 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 2kmpA1 THR 20 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 2kmpA1 TYR 21 H 0.10 0.44 0.24 -0.55 8.29 8.52 2kmpA1 TYR 21 HA 0.00 0.21 0.78 -0.75 4.56 4.79 2kmpA1 TYR 21 HB2 0.00 0.02 0.00 -0.04 3.06 3.04 2kmpA1 TYR 21 HB3 0.00 -0.06 0.04 -0.04 2.98 2.92 2kmpA1 TYR 21 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 2kmpA1 TYR 21 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 2kmpA1 ALA 22 H 0.14 0.16 0.13 -0.55 8.40 8.28 2kmpA1 ALA 22 HA 0.04 0.09 0.18 -0.75 4.34 3.90 2kmpA1 ALA 22 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2kmpA1 ASN 23 H 0.07 0.09 -0.16 -0.55 8.53 7.98 2kmpA1 ASN 23 HA 0.03 0.45 0.33 -0.75 4.76 4.82 2kmpA1 ASN 23 HB2 0.01 -0.18 0.14 -0.04 2.88 2.82 2kmpA1 ASN 23 HB3 0.02 0.26 0.09 -0.04 2.79 3.11 2kmpA1 ASN 23 HD21 0.00 -0.18 -0.00 -0.04 7.03 6.81 2kmpA1 ASN 23 HD22 0.01 0.20 -0.03 -0.04 7.74 7.87 2kmpA1 SER 24 H 0.01 0.31 0.14 -0.55 8.46 8.38 2kmpA1 SER 24 HA 0.00 0.10 0.30 -0.75 4.49 4.15 2kmpA1 SER 24 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2kmpA1 SER 24 HB3 -0.01 0.03 0.06 -0.04 3.93 3.98 2kmpA1 CYS 25 H -0.01 0.13 -0.11 -0.55 8.50 7.97 2kmpA1 CYS 25 HA -0.03 0.12 0.35 -0.75 4.58 4.26 2kmpA1 CYS 25 HB2 -0.01 0.02 0.15 -0.04 2.97 3.08 2kmpA1 CYS 25 HB3 -0.01 0.02 0.05 -0.04 2.97 2.99 2kmpA1 ILE 26 H -0.03 0.08 -0.25 -0.55 8.25 7.51 2kmpA1 ILE 26 HA -0.06 0.15 0.45 -0.75 4.18 3.97 2kmpA1 ILE 26 HB 0.00 0.05 0.06 -0.04 1.89 1.95 2kmpA1 ILE 26 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 2kmpA1 ILE 26 HG13 0.01 0.04 -0.10 -0.04 1.21 1.11 2kmpA1 ILE 26 HG23 0.05 -0.01 0.05 -0.04 0.93 0.98 2kmpA1 ILE 26 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 2kmpA1 ALA 27 H -0.12 0.24 -0.19 -0.55 8.40 7.79 2kmpA1 ALA 27 HA -1.12 0.03 0.41 -0.75 4.34 2.91 2kmpA1 ALA 27 HB3 -0.09 0.03 0.00 -0.04 1.41 1.31 2kmpA1 ARG 28 H -0.12 0.49 -0.07 -0.55 8.46 8.21 2kmpA1 ARG 28 HA -0.09 0.23 0.46 -0.75 4.34 4.19 2kmpA1 ARG 28 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.83 2kmpA1 ARG 28 HB3 -0.05 -0.02 0.11 -0.04 1.80 1.80 2kmpA1 ARG 28 HG2 -0.05 0.04 0.24 -0.04 1.67 1.86 2kmpA1 ARG 28 HG3 -0.05 0.08 -0.00 -0.04 1.67 1.65 2kmpA1 ARG 28 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2kmpA1 ARG 28 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.12 2kmpA1 CYS 29 H -0.10 0.42 -0.24 -0.55 8.50 8.03 2kmpA1 CYS 29 HA -0.05 0.02 0.42 -0.75 4.58 4.22 2kmpA1 CYS 29 HB2 -0.08 0.08 0.16 -0.04 2.97 3.10 2kmpA1 CYS 29 HB3 -0.05 -0.02 0.07 -0.04 2.97 2.93 2kmpA1 ASN 30 H -0.18 0.39 -0.40 -0.55 8.53 7.79 2kmpA1 ASN 30 HA -0.05 0.08 0.64 -0.75 4.76 4.67 2kmpA1 ASN 30 HB2 -0.32 0.20 0.15 -0.04 2.88 2.87 2kmpA1 ASN 30 HB3 -0.06 -0.07 0.10 -0.04 2.79 2.72 2kmpA1 ASN 30 HD21 -0.29 0.37 0.05 -0.04 7.03 7.12 2kmpA1 ASN 30 HD22 -0.01 -0.09 -0.04 -0.04 7.74 7.56 2kmpA1 GLY 31 H -0.07 0.48 -0.34 -0.55 8.43 7.95 2kmpA1 GLY 31 HA2 -0.03 0.04 0.29 -0.51 4.01 3.79 2kmpA1 GLY 31 HA3 -0.02 0.07 0.56 -0.51 4.01 4.11 2kmpA1 VAL 32 H -0.08 0.23 -0.02 -0.55 8.24 7.83 2kmpA1 VAL 32 HA -0.01 0.13 0.79 -0.75 4.13 4.29 2kmpA1 VAL 32 HB -0.02 -0.02 -0.11 -0.04 2.12 1.93 2kmpA1 VAL 32 HG13 0.03 -0.02 0.04 -0.04 0.97 0.99 2kmpA1 VAL 32 HG23 0.01 0.04 -0.28 -0.04 0.95 0.67 2kmpA1 SER 33 H -0.00 0.13 0.12 -0.55 8.46 8.16 2kmpA1 SER 33 HA -0.01 0.10 0.59 -0.75 4.49 4.41 2kmpA1 SER 33 HB2 0.00 0.14 -0.03 -0.04 3.95 4.02 2kmpA1 SER 33 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2kmpA1 ILE 34 H 0.00 0.14 0.10 -0.55 8.25 7.95 2kmpA1 ILE 34 HA 0.04 0.07 0.60 -0.75 4.18 4.13 2kmpA1 ILE 34 HB 0.03 0.10 -0.07 -0.04 1.89 1.92 2kmpA1 ILE 34 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.40 2kmpA1 ILE 34 HG13 0.01 -0.01 0.05 -0.04 1.21 1.21 2kmpA1 ILE 34 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2kmpA1 ILE 34 HD13 0.01 0.02 -0.39 -0.04 0.88 0.49 2kmpA1 LYS 35 H 0.04 0.57 0.38 -0.55 8.42 8.86 2kmpA1 LYS 35 HA 0.02 0.07 0.64 -0.75 4.32 4.29 2kmpA1 LYS 35 HB2 0.03 -0.11 -0.31 -0.04 1.87 1.44 2kmpA1 LYS 35 HB3 0.02 0.07 -0.09 -0.04 1.79 1.76 2kmpA1 LYS 35 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 2kmpA1 LYS 35 HG3 0.01 -0.00 -0.07 -0.04 1.46 1.36 2kmpA1 LYS 35 HD2 0.01 0.00 0.06 -0.04 1.69 1.73 2kmpA1 LYS 35 HD3 0.02 -0.06 0.01 -0.04 1.68 1.60 2kmpA1 LYS 35 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2kmpA1 LYS 35 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2kmpA1 SER 36 H 0.03 0.39 0.17 -0.55 8.46 8.50 2kmpA1 SER 36 HA 0.01 0.06 0.36 -0.75 4.49 4.18 2kmpA1 SER 36 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2kmpA1 SER 36 HB3 0.01 0.11 0.04 -0.04 3.93 4.05 2kmpA1 GLU 37 H 0.01 0.13 0.14 -0.55 8.60 8.33 2kmpA1 GLU 37 HA 0.02 0.05 0.73 -0.75 4.29 4.33 2kmpA1 GLU 37 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 2kmpA1 GLU 37 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 2kmpA1 GLU 37 HG2 0.01 -0.04 0.12 -0.04 2.34 2.38 2kmpA1 GLU 37 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2kmpA1 GLY 38 H 0.02 0.41 0.26 -0.55 8.43 8.57 2kmpA1 GLY 38 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 2kmpA1 GLY 38 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 2kmpA1 SER 39 H 0.00 0.08 -0.01 -0.55 8.46 7.98 2kmpA1 SER 39 HA -0.00 0.03 0.36 -0.75 4.49 4.12 2kmpA1 SER 39 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2kmpA1 SER 39 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 2kmpA1 CYS 40 H -0.02 0.08 0.02 -0.55 8.50 8.03 2kmpA1 CYS 40 HA -0.00 0.22 0.65 -0.75 4.58 4.69 2kmpA1 CYS 40 HB2 -0.01 0.07 -0.04 -0.04 2.97 2.95 2kmpA1 CYS 40 HB3 -0.00 0.03 -0.06 -0.04 2.97 2.89 2kmpA1 PRO 41 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2kmpA1 PRO 41 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.16 2kmpA1 PRO 41 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 2kmpA1 PRO 41 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.09 2kmpA1 PRO 41 HG3 -0.00 0.07 0.05 -0.04 2.03 2.12 2kmpA1 PRO 41 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 2kmpA1 PRO 41 HD3 -0.00 0.21 0.16 -0.04 3.65 3.97 2kmpA1 THR 42 H -0.01 0.20 0.21 -0.55 8.28 8.13 2kmpA1 THR 42 HA -0.01 0.16 0.41 -0.75 4.39 4.19 2kmpA1 THR 42 HB -0.01 -0.00 0.03 -0.04 4.32 4.30 2kmpA1 THR 42 HG23 -0.02 0.01 0.07 -0.04 1.22 1.25 2kmpA1 GLY 43 H -0.01 0.02 -0.41 -0.55 8.43 7.48 2kmpA1 GLY 43 HA2 -0.01 0.12 0.37 -0.51 4.01 3.99 2kmpA1 GLY 43 HA3 -0.00 -0.01 0.23 -0.51 4.01 3.72 2kmpA1 ILE 44 H -0.01 0.19 -0.56 -0.55 8.25 7.33 2kmpA1 ILE 44 HA -0.00 0.17 0.57 -0.75 4.18 4.16 2kmpA1 ILE 44 HB -0.00 0.10 0.01 -0.04 1.89 1.95 2kmpA1 ILE 44 HG12 -0.00 0.07 -0.18 -0.04 1.49 1.34 2kmpA1 ILE 44 HG13 -0.00 -0.14 -0.36 -0.04 1.21 0.67 2kmpA1 ILE 44 HG23 -0.00 0.00 0.01 -0.04 0.93 0.90 2kmpA1 ILE 44 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.79