============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 -20.533 -15.300 5.276 -99.200 -91.000 HIS 6 0.900 -25.328 -11.454 11.922 -99.200 -91.000 PHE 7 1.000 -27.165 -11.638 2.694 -99.200 -91.000 PHE 17 1.000 -11.976 2.027 4.108 -99.200 -91.000 TYR 32 0.840 12.762 2.829 12.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA15 VAL 62 HA -0.01 -0.03 0.20 -0.75 4.13 3.53 1afoA15 VAL 62 HB -0.01 -0.05 0.04 -0.04 2.12 2.05 1afoA15 VAL 62 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 1afoA15 VAL 62 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1afoA15 GLN 63 H -0.02 0.15 0.09 -0.55 8.47 8.14 1afoA15 GLN 63 HA -0.03 -0.08 0.40 -0.75 4.36 3.89 1afoA15 GLN 63 HB2 -0.02 -0.00 -0.27 -0.04 2.15 1.82 1afoA15 GLN 63 HB3 -0.01 0.27 0.23 -0.04 2.02 2.47 1afoA15 GLN 63 HG2 -0.02 0.05 0.04 -0.04 2.40 2.42 1afoA15 GLN 63 HG3 -0.02 -0.10 0.15 -0.04 2.39 2.38 1afoA15 GLN 63 HE21 -0.03 0.07 0.01 -0.04 6.97 6.98 1afoA15 GLN 63 HE22 -0.06 0.01 0.04 -0.04 7.69 7.63 1afoA15 LEU 64 H -0.02 0.10 0.16 -0.55 8.37 8.06 1afoA15 LEU 64 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 1afoA15 LEU 64 HB2 0.01 0.11 -0.50 -0.04 1.64 1.23 1afoA15 LEU 64 HB3 0.02 0.06 0.16 -0.04 1.64 1.83 1afoA15 LEU 64 HG 0.05 -0.05 0.13 -0.04 1.64 1.72 1afoA15 LEU 64 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1afoA15 LEU 64 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1afoA15 ALA 65 H -0.00 -0.07 -0.57 -0.55 8.40 7.20 1afoA15 ALA 65 HA 0.02 0.18 0.70 -0.75 4.34 4.48 1afoA15 ALA 65 HB3 -0.06 0.02 -0.00 -0.04 1.41 1.33 1afoA15 HIS 66 H -0.02 -0.16 -0.04 -0.55 8.41 7.65 1afoA15 HIS 66 HA 0.05 -0.02 0.32 -0.75 4.63 4.23 1afoA15 HIS 66 HB2 0.05 0.15 -0.59 -0.04 3.26 2.83 1afoA15 HIS 66 HB3 0.14 -0.12 0.06 -0.04 3.20 3.24 1afoA15 HIS 66 HD2 0.03 0.02 -0.12 -0.04 6.97 6.85 1afoA15 HIS 66 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1afoA15 HIS 67 H 0.31 0.05 0.14 -0.55 8.41 8.36 1afoA15 HIS 67 HA 0.11 0.18 0.63 -0.75 4.63 4.80 1afoA15 HIS 67 HB2 0.04 -0.11 -0.22 -0.04 3.26 2.93 1afoA15 HIS 67 HB3 0.07 0.11 0.12 -0.04 3.20 3.46 1afoA15 HIS 67 HD2 0.04 -0.02 0.07 -0.04 6.97 7.01 1afoA15 HIS 67 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1afoA15 PHE 68 H 0.48 -0.04 0.08 -0.55 8.34 8.30 1afoA15 PHE 68 HA 0.08 -0.03 0.30 -0.75 4.62 4.21 1afoA15 PHE 68 HB2 0.09 0.06 -0.47 -0.04 3.15 2.79 1afoA15 PHE 68 HB3 0.04 -0.01 0.11 -0.04 3.06 3.17 1afoA15 PHE 68 HD2 0.03 -0.02 0.04 -0.04 7.28 7.28 1afoA15 PHE 68 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 1afoA15 PHE 68 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 1afoA15 SER 69 H -0.04 0.04 0.11 -0.55 8.46 8.04 1afoA15 SER 69 HA -0.01 -0.07 0.38 -0.75 4.49 4.03 1afoA15 SER 69 HB2 0.06 0.36 -0.17 -0.04 3.95 4.16 1afoA15 SER 69 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 1afoA15 GLU 70 H -0.07 0.05 -0.05 -0.55 8.60 7.99 1afoA15 GLU 70 HA -0.02 0.26 0.71 -0.75 4.29 4.49 1afoA15 GLU 70 HB2 -0.01 -0.07 -0.30 -0.04 2.09 1.68 1afoA15 GLU 70 HB3 -0.03 -0.08 0.08 -0.04 1.99 1.92 1afoA15 GLU 70 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 1afoA15 GLU 70 HG3 0.03 0.16 -0.05 -0.04 2.34 2.44 1afoA15 PRO 71 HA -0.07 0.03 0.40 -0.51 4.44 4.28 1afoA15 PRO 71 HB2 -0.16 -0.08 0.17 -0.04 2.28 2.18 1afoA15 PRO 71 HB3 -0.11 0.06 0.10 -0.04 2.02 2.03 1afoA15 PRO 71 HG2 -0.10 0.07 0.07 -0.04 2.03 2.03 1afoA15 PRO 71 HG3 -0.08 0.09 0.04 -0.04 2.03 2.04 1afoA15 PRO 71 HD2 -0.04 0.19 0.10 -0.04 3.68 3.89 1afoA15 PRO 71 HD3 -0.04 0.16 -0.16 -0.04 3.65 3.57 1afoA15 GLU 72 H -0.06 0.27 0.38 -0.55 8.60 8.64 1afoA15 GLU 72 HA -0.04 0.14 0.46 -0.75 4.29 4.09 1afoA15 GLU 72 HB2 -0.04 0.14 0.19 -0.04 2.09 2.34 1afoA15 GLU 72 HB3 -0.04 -0.14 0.30 -0.04 1.99 2.06 1afoA15 GLU 72 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.11 1afoA15 GLU 72 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1afoA15 ILE 73 H -0.04 0.19 0.13 -0.55 8.25 7.98 1afoA15 ILE 73 HA -0.02 0.06 0.35 -0.75 4.18 3.82 1afoA15 ILE 73 HB -0.03 0.03 0.16 -0.04 1.89 2.01 1afoA15 ILE 73 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.47 1afoA15 ILE 73 HG13 -0.00 -0.04 0.12 -0.04 1.21 1.25 1afoA15 ILE 73 HG23 -0.04 -0.04 -0.10 -0.04 0.93 0.71 1afoA15 ILE 73 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 1afoA15 THR 74 H -0.10 -0.05 -0.81 -0.55 8.28 6.77 1afoA15 THR 74 HA -0.22 0.09 0.41 -0.75 4.39 3.92 1afoA15 THR 74 HB -0.33 0.11 -0.04 -0.04 4.32 4.03 1afoA15 THR 74 HG23 -0.32 0.02 0.01 -0.04 1.22 0.89 1afoA15 LEU 75 H -0.15 0.53 -0.03 -0.55 8.37 8.17 1afoA15 LEU 75 HA -0.14 0.04 0.55 -0.75 4.35 4.05 1afoA15 LEU 75 HB2 -0.06 0.20 0.29 -0.04 1.64 2.02 1afoA15 LEU 75 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.53 1afoA15 LEU 75 HG -0.11 0.02 0.07 -0.04 1.64 1.59 1afoA15 LEU 75 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1afoA15 LEU 75 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 1afoA15 ILE 76 H -0.03 0.68 0.04 -0.55 8.25 8.39 1afoA15 ILE 76 HA 0.02 0.03 0.38 -0.75 4.18 3.85 1afoA15 ILE 76 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 1afoA15 ILE 76 HG12 0.00 0.02 0.01 -0.04 1.49 1.49 1afoA15 ILE 76 HG13 -0.01 0.02 0.01 -0.04 1.21 1.18 1afoA15 ILE 76 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.80 1afoA15 ILE 76 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1afoA15 ILE 77 H 0.02 0.49 -0.26 -0.55 8.25 7.96 1afoA15 ILE 77 HA 0.07 -0.02 0.40 -0.75 4.18 3.87 1afoA15 ILE 77 HB 0.11 0.14 0.23 -0.04 1.89 2.32 1afoA15 ILE 77 HG12 0.03 -0.04 0.18 -0.04 1.49 1.61 1afoA15 ILE 77 HG13 0.04 -0.08 0.03 -0.04 1.21 1.16 1afoA15 ILE 77 HG23 0.18 -0.03 -0.06 -0.04 0.93 0.98 1afoA15 ILE 77 HD13 0.04 -0.02 0.03 -0.04 0.88 0.89 1afoA15 PHE 78 H 0.27 0.50 -0.23 -0.55 8.34 8.32 1afoA15 PHE 78 HA -0.00 -0.03 0.42 -0.75 4.62 4.26 1afoA15 PHE 78 HB2 -0.00 0.11 0.30 -0.04 3.15 3.51 1afoA15 PHE 78 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.98 1afoA15 PHE 78 HD2 -0.00 -0.08 0.00 -0.04 7.28 7.16 1afoA15 PHE 78 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.32 1afoA15 PHE 78 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1afoA15 GLY 79 H 0.15 0.80 -0.06 -0.55 8.43 8.77 1afoA15 GLY 79 HA2 0.07 -0.02 0.41 -0.51 4.01 3.95 1afoA15 GLY 79 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 1afoA15 VAL 80 H 0.06 0.65 -0.11 -0.55 8.24 8.30 1afoA15 VAL 80 HA 0.02 -0.03 0.41 -0.75 4.13 3.78 1afoA15 VAL 80 HB 0.04 0.12 0.19 -0.04 2.12 2.43 1afoA15 VAL 80 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.91 1afoA15 VAL 80 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1afoA15 MET 81 H 0.04 0.63 -0.11 -0.55 8.47 8.48 1afoA15 MET 81 HA -0.01 -0.03 0.42 -0.75 4.52 4.14 1afoA15 MET 81 HB2 -0.07 0.14 0.21 -0.04 2.15 2.40 1afoA15 MET 81 HB3 -0.07 -0.07 0.06 -0.04 2.03 1.91 1afoA15 MET 81 HG2 0.02 -0.05 0.09 -0.04 2.63 2.64 1afoA15 MET 81 HG3 0.01 0.03 -0.02 -0.04 2.56 2.54 1afoA15 MET 81 HE3 -0.12 -0.00 -0.01 -0.04 2.10 1.93 1afoA15 ALA 82 H 0.00 0.70 -0.09 -0.55 8.40 8.46 1afoA15 ALA 82 HA -0.02 -0.04 0.42 -0.75 4.34 3.94 1afoA15 ALA 82 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1afoA15 GLY 83 H 0.01 0.73 -0.06 -0.55 8.43 8.56 1afoA15 GLY 83 HA2 0.00 -0.03 0.42 -0.51 4.01 3.89 1afoA15 GLY 83 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1afoA15 VAL 84 H 0.00 0.62 -0.09 -0.55 8.24 8.22 1afoA15 VAL 84 HA 0.00 -0.03 0.42 -0.75 4.13 3.76 1afoA15 VAL 84 HB -0.01 0.14 0.21 -0.04 2.12 2.42 1afoA15 VAL 84 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 1afoA15 VAL 84 HG23 0.00 0.07 0.06 -0.04 0.95 1.04 1afoA15 ILE 85 H -0.01 0.65 -0.07 -0.55 8.25 8.27 1afoA15 ILE 85 HA -0.01 -0.03 0.42 -0.75 4.18 3.81 1afoA15 ILE 85 HB -0.02 0.13 0.18 -0.04 1.89 2.13 1afoA15 ILE 85 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1afoA15 ILE 85 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.20 1afoA15 ILE 85 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.89 1afoA15 ILE 85 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1afoA15 GLY 86 H -0.00 0.66 -0.08 -0.55 8.43 8.47 1afoA15 GLY 86 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 1afoA15 GLY 86 HA3 0.00 0.05 0.35 -0.51 4.01 3.91 1afoA15 THR 87 H 0.00 0.64 -0.09 -0.55 8.28 8.28 1afoA15 THR 87 HA 0.00 -0.03 0.42 -0.75 4.39 4.03 1afoA15 THR 87 HB 0.00 0.13 0.20 -0.04 4.32 4.62 1afoA15 THR 87 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1afoA15 ILE 88 H 0.00 0.67 -0.09 -0.55 8.25 8.28 1afoA15 ILE 88 HA 0.01 -0.04 0.42 -0.75 4.18 3.82 1afoA15 ILE 88 HB 0.00 0.17 0.24 -0.04 1.89 2.26 1afoA15 ILE 88 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1afoA15 ILE 88 HG13 0.00 0.17 0.09 -0.04 1.21 1.43 1afoA15 ILE 88 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 1afoA15 ILE 88 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 1afoA15 LEU 89 H 0.01 0.68 -0.08 -0.55 8.37 8.43 1afoA15 LEU 89 HA 0.03 -0.04 0.43 -0.75 4.35 4.02 1afoA15 LEU 89 HB2 0.03 -0.06 0.11 -0.04 1.64 1.68 1afoA15 LEU 89 HB3 0.02 0.15 0.21 -0.04 1.64 1.98 1afoA15 LEU 89 HG 0.03 0.10 -0.00 -0.04 1.64 1.72 1afoA15 LEU 89 HD13 0.10 -0.03 -0.24 -0.04 0.93 0.71 1afoA15 LEU 89 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1afoA15 LEU 90 H 0.03 0.65 -0.09 -0.55 8.37 8.41 1afoA15 LEU 90 HA 0.05 -0.03 0.42 -0.75 4.35 4.04 1afoA15 LEU 90 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.73 1afoA15 LEU 90 HB3 0.01 0.14 0.22 -0.04 1.64 1.97 1afoA15 LEU 90 HG 0.01 -0.07 -0.08 -0.04 1.64 1.46 1afoA15 LEU 90 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1afoA15 LEU 90 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 1afoA15 ILE 91 H 0.03 0.66 -0.08 -0.55 8.25 8.31 1afoA15 ILE 91 HA 0.03 -0.03 0.42 -0.75 4.18 3.84 1afoA15 ILE 91 HB 0.02 0.15 0.22 -0.04 1.89 2.24 1afoA15 ILE 91 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1afoA15 ILE 91 HG13 0.02 0.17 0.11 -0.04 1.21 1.46 1afoA15 ILE 91 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1afoA15 ILE 91 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1afoA15 SER 92 H 0.04 0.67 -0.07 -0.55 8.46 8.55 1afoA15 SER 92 HA 0.01 -0.03 0.42 -0.75 4.49 4.14 1afoA15 SER 92 HB2 0.03 0.13 0.21 -0.04 3.95 4.29 1afoA15 SER 92 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 1afoA15 TYR 93 H 0.14 0.67 -0.09 -0.55 8.29 8.47 1afoA15 TYR 93 HA -0.00 -0.03 0.42 -0.75 4.56 4.20 1afoA15 TYR 93 HB2 -0.00 0.05 0.16 -0.04 3.06 3.23 1afoA15 TYR 93 HB3 -0.00 0.07 0.15 -0.04 2.98 3.16 1afoA15 TYR 93 HD2 -0.00 0.00 -0.15 -0.04 7.15 6.96 1afoA15 TYR 93 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1afoA15 GLY 94 H 0.15 0.74 -0.05 -0.55 8.43 8.73 1afoA15 GLY 94 HA2 0.14 -0.03 0.41 -0.51 4.01 4.01 1afoA15 GLY 94 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 1afoA15 ILE 95 H 0.05 0.74 -0.07 -0.55 8.25 8.41 1afoA15 ILE 95 HA 0.02 -0.04 0.41 -0.75 4.18 3.81 1afoA15 ILE 95 HB 0.01 0.15 0.24 -0.04 1.89 2.24 1afoA15 ILE 95 HG12 0.01 -0.06 0.03 -0.04 1.49 1.43 1afoA15 ILE 95 HG13 0.01 -0.05 0.05 -0.04 1.21 1.18 1afoA15 ILE 95 HG23 -0.01 -0.04 -0.07 -0.04 0.93 0.77 1afoA15 ILE 95 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1afoA15 ARG 96 H -0.02 0.69 -0.08 -0.55 8.46 8.51 1afoA15 ARG 96 HA -0.05 -0.12 0.44 -0.75 4.34 3.86 1afoA15 ARG 96 HB2 -0.22 0.13 0.25 -0.04 1.90 2.01 1afoA15 ARG 96 HB3 -0.18 -0.01 0.04 -0.04 1.80 1.61 1afoA15 ARG 96 HG2 -0.07 -0.08 0.07 -0.04 1.67 1.54 1afoA15 ARG 96 HG3 -0.11 0.09 0.01 -0.04 1.67 1.62 1afoA15 ARG 96 HD2 -0.18 0.03 0.02 -0.04 3.22 3.05 1afoA15 ARG 96 HD3 -0.09 -0.05 0.02 -0.04 3.22 3.05 1afoA15 ARG 97 H 0.03 0.63 -0.10 -0.55 8.46 8.47 1afoA15 ARG 97 HA 0.03 0.08 0.35 -0.75 4.34 4.03 1afoA15 ARG 97 HB2 0.20 -0.06 0.10 -0.04 1.90 2.10 1afoA15 ARG 97 HB3 0.10 0.10 0.18 -0.04 1.80 2.14 1afoA15 ARG 97 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.46 1afoA15 ARG 97 HG3 0.06 -0.04 -0.04 -0.04 1.67 1.61 1afoA15 ARG 97 HD2 0.14 -0.01 -0.00 -0.04 3.22 3.31 1afoA15 ARG 97 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 1afoA15 LEU 98 H 0.03 0.56 -0.16 -0.55 8.37 8.25 1afoA15 LEU 98 HA 0.02 -0.06 0.35 -0.75 4.35 3.90 1afoA15 LEU 98 HB2 0.01 -0.11 0.07 -0.04 1.64 1.58 1afoA15 LEU 98 HB3 0.02 0.09 0.15 -0.04 1.64 1.86 1afoA15 LEU 98 HG 0.00 0.14 0.08 -0.04 1.64 1.82 1afoA15 LEU 98 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.61 1afoA15 LEU 98 HD23 0.01 -0.05 0.02 -0.04 0.89 0.83 1afoA15 ILE 99 H -0.00 0.52 -0.19 -0.55 8.25 8.03 1afoA15 ILE 99 HA -0.00 -0.01 0.56 -0.75 4.18 3.97 1afoA15 ILE 99 HB -0.01 -0.07 0.08 -0.04 1.89 1.84 1afoA15 ILE 99 HG12 -0.01 0.07 0.01 -0.04 1.49 1.51 1afoA15 ILE 99 HG13 -0.02 0.42 0.37 -0.04 1.21 1.94 1afoA15 ILE 99 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1afoA15 ILE 99 HD13 -0.03 -0.03 0.06 -0.04 0.88 0.84 1afoA15 LYS 100 H -0.02 0.13 0.18 -0.55 8.42 8.15 1afoA15 LYS 100 HA -0.01 0.04 0.77 -0.75 4.32 4.36 1afoA15 LYS 100 HB2 -0.04 -0.02 0.18 -0.04 1.87 1.95 1afoA15 LYS 100 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.69 1afoA15 LYS 100 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.36 1afoA15 LYS 100 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 1afoA15 LYS 100 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1afoA15 LYS 100 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1afoA15 LYS 100 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1afoA15 LYS 100 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1afoA15 LYS 101 H -0.00 0.11 0.08 -0.55 8.42 8.05 1afoA15 LYS 101 HA 0.00 -0.00 0.20 -0.75 4.32 3.76 1afoA15 LYS 101 HB2 0.01 0.35 -0.09 -0.04 1.87 2.10 1afoA15 LYS 101 HB3 0.02 0.07 -0.07 -0.04 1.79 1.76 1afoA15 LYS 101 HG2 0.05 -0.04 0.03 -0.04 1.46 1.45 1afoA15 LYS 101 HG3 0.03 -0.09 0.06 -0.04 1.46 1.42 1afoA15 LYS 101 HD2 0.02 0.20 0.10 -0.04 1.69 1.97 1afoA15 LYS 101 HD3 0.11 -0.08 0.03 -0.04 1.68 1.71 1afoA15 LYS 101 HE2 0.06 -0.06 0.01 -0.04 2.99 2.96 1afoA15 LYS 101 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98