============================================================================= 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 -10.498 -2.227 11.861 -99.200 -91.000 HIS 6 0.900 -17.894 2.810 15.401 -99.200 -91.000 PHE 7 1.000 -20.413 -4.754 16.555 -99.200 -91.000 PHE 17 1.000 -8.784 -0.396 6.673 -99.200 -91.000 TYR 32 0.840 11.998 3.659 12.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA9 VAL 62 HA -0.01 -0.10 0.15 -0.75 4.13 3.42 1afoA9 VAL 62 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1afoA9 VAL 62 HG13 -0.01 0.04 0.04 -0.04 0.97 1.00 1afoA9 VAL 62 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1afoA9 GLN 63 H -0.02 0.05 0.05 -0.55 8.47 8.01 1afoA9 GLN 63 HA -0.02 -0.08 0.36 -0.75 4.36 3.86 1afoA9 GLN 63 HB2 -0.03 -0.06 -0.03 -0.04 2.15 1.99 1afoA9 GLN 63 HB3 -0.03 0.23 -0.45 -0.04 2.02 1.73 1afoA9 GLN 63 HG2 -0.07 0.15 -0.46 -0.04 2.40 1.98 1afoA9 GLN 63 HG3 -0.06 -0.27 0.07 -0.04 2.39 2.09 1afoA9 GLN 63 HE21 -0.08 -0.12 0.02 -0.04 6.97 6.75 1afoA9 GLN 63 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.57 1afoA9 LEU 64 H -0.06 -0.03 0.12 -0.55 8.37 7.86 1afoA9 LEU 64 HA -0.07 0.20 0.67 -0.75 4.35 4.40 1afoA9 LEU 64 HB2 -0.03 -0.12 0.17 -0.04 1.64 1.62 1afoA9 LEU 64 HB3 -0.32 0.08 0.00 -0.04 1.64 1.36 1afoA9 LEU 64 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1afoA9 LEU 64 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1afoA9 LEU 64 HD23 0.26 -0.00 -0.02 -0.04 0.89 1.08 1afoA9 ALA 65 H -0.23 -0.07 0.07 -0.55 8.40 7.62 1afoA9 ALA 65 HA -0.16 -0.12 0.37 -0.75 4.34 3.67 1afoA9 ALA 65 HB3 -0.08 0.05 -0.20 -0.04 1.41 1.13 1afoA9 HIS 66 H -0.01 -0.07 0.07 -0.55 8.41 7.86 1afoA9 HIS 66 HA 0.03 0.25 0.72 -0.75 4.63 4.88 1afoA9 HIS 66 HB2 0.01 -0.12 0.05 -0.04 3.26 3.16 1afoA9 HIS 66 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.16 1afoA9 HIS 66 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 1afoA9 HIS 66 HE1 0.18 -0.05 -0.08 -0.04 7.75 7.76 1afoA9 HIS 67 H 0.21 0.08 0.11 -0.55 8.41 8.26 1afoA9 HIS 67 HA 0.12 0.14 0.47 -0.75 4.63 4.60 1afoA9 HIS 67 HB2 0.05 0.14 -0.28 -0.04 3.26 3.14 1afoA9 HIS 67 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 1afoA9 HIS 67 HD2 0.03 0.09 0.11 -0.04 6.97 7.16 1afoA9 HIS 67 HE1 0.00 -0.01 0.05 -0.04 7.75 7.75 1afoA9 PHE 68 H 0.12 -0.02 0.11 -0.55 8.34 7.99 1afoA9 PHE 68 HA -0.02 0.00 0.40 -0.75 4.62 4.25 1afoA9 PHE 68 HB2 -0.20 0.06 -0.47 -0.04 3.15 2.49 1afoA9 PHE 68 HB3 -0.07 0.01 0.16 -0.04 3.06 3.11 1afoA9 PHE 68 HD2 -0.06 -0.02 -0.04 -0.04 7.28 7.11 1afoA9 PHE 68 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 1afoA9 PHE 68 HZ -0.03 0.01 -0.00 -0.04 7.32 7.26 1afoA9 SER 69 H 0.18 0.77 0.37 -0.55 8.46 9.22 1afoA9 SER 69 HA 0.10 -0.02 0.39 -0.75 4.49 4.20 1afoA9 SER 69 HB2 0.19 0.11 0.16 -0.04 3.95 4.38 1afoA9 SER 69 HB3 0.09 -0.03 -0.05 -0.04 3.93 3.91 1afoA9 GLU 70 H 0.05 0.05 0.01 -0.55 8.60 8.16 1afoA9 GLU 70 HA 0.01 0.02 0.34 -0.75 4.29 3.91 1afoA9 GLU 70 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 1afoA9 GLU 70 HB3 0.03 0.10 0.24 -0.04 1.99 2.31 1afoA9 GLU 70 HG2 0.05 0.17 -0.93 -0.04 2.34 1.59 1afoA9 GLU 70 HG3 0.02 -0.07 -0.18 -0.04 2.34 2.08 1afoA9 PRO 71 HA 0.02 0.09 0.42 -0.51 4.44 4.46 1afoA9 PRO 71 HB2 0.02 -0.18 -0.04 -0.04 2.28 2.04 1afoA9 PRO 71 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 1afoA9 PRO 71 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1afoA9 PRO 71 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 1afoA9 PRO 71 HD2 0.01 0.16 0.13 -0.04 3.68 3.94 1afoA9 PRO 71 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 1afoA9 GLU 72 H 0.02 0.15 0.18 -0.55 8.60 8.40 1afoA9 GLU 72 HA 0.03 0.19 0.46 -0.75 4.29 4.22 1afoA9 GLU 72 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 1afoA9 GLU 72 HB3 0.02 -0.11 0.28 -0.04 1.99 2.14 1afoA9 GLU 72 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.19 1afoA9 GLU 72 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1afoA9 ILE 73 H 0.02 0.18 0.11 -0.55 8.25 8.01 1afoA9 ILE 73 HA 0.02 0.06 0.35 -0.75 4.18 3.86 1afoA9 ILE 73 HB 0.01 0.03 0.15 -0.04 1.89 2.05 1afoA9 ILE 73 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 1afoA9 ILE 73 HG13 0.01 -0.04 0.07 -0.04 1.21 1.21 1afoA9 ILE 73 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1afoA9 ILE 73 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1afoA9 THR 74 H 0.03 -0.04 -0.73 -0.55 8.28 6.98 1afoA9 THR 74 HA 0.04 0.05 0.35 -0.75 4.39 4.08 1afoA9 THR 74 HB 0.03 0.05 -0.03 -0.04 4.32 4.33 1afoA9 THR 74 HG23 0.02 0.01 -0.07 -0.04 1.22 1.13 1afoA9 LEU 75 H 0.07 0.59 -0.12 -0.55 8.37 8.37 1afoA9 LEU 75 HA 0.38 0.01 0.45 -0.75 4.35 4.43 1afoA9 LEU 75 HB2 0.10 0.21 0.11 -0.04 1.64 2.01 1afoA9 LEU 75 HB3 0.10 -0.05 0.13 -0.04 1.64 1.77 1afoA9 LEU 75 HG 0.28 -0.02 0.03 -0.04 1.64 1.89 1afoA9 LEU 75 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 1afoA9 LEU 75 HD23 0.18 -0.03 -0.16 -0.04 0.89 0.84 1afoA9 ILE 76 H 0.05 0.52 -0.09 -0.55 8.25 8.18 1afoA9 ILE 76 HA -0.04 0.02 0.37 -0.75 4.18 3.77 1afoA9 ILE 76 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1afoA9 ILE 76 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.46 1afoA9 ILE 76 HG13 0.02 0.06 -0.05 -0.04 1.21 1.20 1afoA9 ILE 76 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1afoA9 ILE 76 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.72 1afoA9 ILE 77 H 0.03 0.68 -0.15 -0.55 8.25 8.26 1afoA9 ILE 77 HA -0.01 -0.02 0.40 -0.75 4.18 3.80 1afoA9 ILE 77 HB 0.05 0.09 0.16 -0.04 1.89 2.15 1afoA9 ILE 77 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1afoA9 ILE 77 HG13 0.01 0.04 0.16 -0.04 1.21 1.39 1afoA9 ILE 77 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1afoA9 ILE 77 HD13 0.02 -0.09 -0.17 -0.04 0.88 0.61 1afoA9 PHE 78 H 0.15 0.58 -0.17 -0.55 8.34 8.34 1afoA9 PHE 78 HA -0.03 -0.03 0.42 -0.75 4.62 4.23 1afoA9 PHE 78 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.11 1afoA9 PHE 78 HB3 -0.05 0.23 0.26 -0.04 3.06 3.47 1afoA9 PHE 78 HD2 -0.07 -0.05 0.05 -0.04 7.28 7.18 1afoA9 PHE 78 HE2 -0.12 -0.02 -0.04 -0.04 7.38 7.15 1afoA9 PHE 78 HZ -0.14 0.01 -0.05 -0.04 7.32 7.11 1afoA9 GLY 79 H -0.50 0.79 -0.09 -0.55 8.43 8.09 1afoA9 GLY 79 HA2 -1.06 -0.02 0.40 -0.51 4.01 2.82 1afoA9 GLY 79 HA3 -0.51 0.04 0.33 -0.51 4.01 3.36 1afoA9 VAL 80 H -0.17 0.61 -0.12 -0.55 8.24 8.01 1afoA9 VAL 80 HA -0.09 -0.03 0.41 -0.75 4.13 3.67 1afoA9 VAL 80 HB -0.05 0.14 0.21 -0.04 2.12 2.37 1afoA9 VAL 80 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.83 1afoA9 VAL 80 HG23 -0.06 -0.03 0.04 -0.04 0.95 0.86 1afoA9 MET 81 H -0.07 0.62 -0.10 -0.55 8.47 8.37 1afoA9 MET 81 HA -0.01 -0.03 0.42 -0.75 4.52 4.14 1afoA9 MET 81 HB2 0.05 0.15 0.23 -0.04 2.15 2.54 1afoA9 MET 81 HB3 0.04 -0.06 0.04 -0.04 2.03 2.00 1afoA9 MET 81 HG2 0.01 -0.06 0.05 -0.04 2.63 2.58 1afoA9 MET 81 HG3 0.02 0.20 0.04 -0.04 2.56 2.77 1afoA9 MET 81 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.06 1afoA9 ALA 82 H -0.12 0.79 -0.06 -0.55 8.40 8.46 1afoA9 ALA 82 HA 0.02 -0.04 0.41 -0.75 4.34 3.98 1afoA9 ALA 82 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 1afoA9 GLY 83 H -0.11 0.76 -0.07 -0.55 8.43 8.47 1afoA9 GLY 83 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.84 1afoA9 GLY 83 HA3 -0.05 0.04 0.35 -0.51 4.01 3.84 1afoA9 VAL 84 H -0.03 0.58 -0.11 -0.55 8.24 8.13 1afoA9 VAL 84 HA -0.01 -0.03 0.42 -0.75 4.13 3.75 1afoA9 VAL 84 HB -0.01 0.17 0.22 -0.04 2.12 2.46 1afoA9 VAL 84 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1afoA9 VAL 84 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 1afoA9 ILE 85 H -0.00 0.63 -0.08 -0.55 8.25 8.25 1afoA9 ILE 85 HA 0.01 -0.04 0.42 -0.75 4.18 3.81 1afoA9 ILE 85 HB 0.02 0.13 0.20 -0.04 1.89 2.20 1afoA9 ILE 85 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 1afoA9 ILE 85 HG13 0.01 0.14 0.12 -0.04 1.21 1.44 1afoA9 ILE 85 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.86 1afoA9 ILE 85 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 1afoA9 GLY 86 H -0.00 0.76 -0.05 -0.55 8.43 8.59 1afoA9 GLY 86 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.88 1afoA9 GLY 86 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 1afoA9 THR 87 H -0.00 0.66 -0.09 -0.55 8.28 8.30 1afoA9 THR 87 HA 0.00 -0.03 0.42 -0.75 4.39 4.03 1afoA9 THR 87 HB -0.00 0.17 0.22 -0.04 4.32 4.67 1afoA9 THR 87 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 1afoA9 ILE 88 H 0.01 0.60 -0.11 -0.55 8.25 8.20 1afoA9 ILE 88 HA 0.01 -0.03 0.42 -0.75 4.18 3.82 1afoA9 ILE 88 HB 0.01 0.16 0.22 -0.04 1.89 2.25 1afoA9 ILE 88 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1afoA9 ILE 88 HG13 0.01 0.21 0.12 -0.04 1.21 1.50 1afoA9 ILE 88 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.82 1afoA9 ILE 88 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 1afoA9 LEU 89 H 0.01 0.65 -0.09 -0.55 8.37 8.40 1afoA9 LEU 89 HA 0.03 -0.04 0.43 -0.75 4.35 4.02 1afoA9 LEU 89 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1afoA9 LEU 89 HB3 0.00 0.15 0.20 -0.04 1.64 1.96 1afoA9 LEU 89 HG -0.01 0.10 0.02 -0.04 1.64 1.71 1afoA9 LEU 89 HD13 -0.05 -0.04 -0.24 -0.04 0.93 0.57 1afoA9 LEU 89 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 1afoA9 LEU 90 H 0.02 0.69 -0.08 -0.55 8.37 8.44 1afoA9 LEU 90 HA 0.06 -0.03 0.42 -0.75 4.35 4.04 1afoA9 LEU 90 HB2 0.02 0.17 0.24 -0.04 1.64 2.02 1afoA9 LEU 90 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 1afoA9 LEU 90 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1afoA9 LEU 90 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 1afoA9 LEU 90 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1afoA9 ILE 91 H 0.03 0.65 -0.09 -0.55 8.25 8.30 1afoA9 ILE 91 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 1afoA9 ILE 91 HB 0.02 0.15 0.22 -0.04 1.89 2.24 1afoA9 ILE 91 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 1afoA9 ILE 91 HG13 0.02 0.29 0.09 -0.04 1.21 1.57 1afoA9 ILE 91 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.84 1afoA9 ILE 91 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1afoA9 SER 92 H 0.05 0.63 -0.09 -0.55 8.46 8.50 1afoA9 SER 92 HA 0.03 -0.03 0.42 -0.75 4.49 4.16 1afoA9 SER 92 HB2 0.07 0.15 0.22 -0.04 3.95 4.35 1afoA9 SER 92 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 1afoA9 TYR 93 H 0.17 0.65 -0.10 -0.55 8.29 8.47 1afoA9 TYR 93 HA 0.00 -0.04 0.41 -0.75 4.56 4.18 1afoA9 TYR 93 HB2 0.00 0.08 0.16 -0.04 3.06 3.26 1afoA9 TYR 93 HB3 0.00 0.07 0.13 -0.04 2.98 3.14 1afoA9 TYR 93 HD2 0.00 0.00 -0.01 -0.04 7.15 7.11 1afoA9 TYR 93 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.80 1afoA9 GLY 94 H 0.11 0.76 -0.06 -0.55 8.43 8.69 1afoA9 GLY 94 HA2 -0.02 -0.04 0.41 -0.51 4.01 3.86 1afoA9 GLY 94 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 1afoA9 ILE 95 H 0.01 0.73 -0.10 -0.55 8.25 8.34 1afoA9 ILE 95 HA -0.02 -0.04 0.41 -0.75 4.18 3.78 1afoA9 ILE 95 HB 0.00 0.18 0.26 -0.04 1.89 2.29 1afoA9 ILE 95 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.43 1afoA9 ILE 95 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 1afoA9 ILE 95 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1afoA9 ILE 95 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1afoA9 ARG 96 H -0.06 0.59 -0.10 -0.55 8.46 8.34 1afoA9 ARG 96 HA -0.06 -0.04 0.40 -0.75 4.34 3.88 1afoA9 ARG 96 HB2 -0.31 0.07 0.13 -0.04 1.90 1.75 1afoA9 ARG 96 HB3 -0.12 -0.08 0.07 -0.04 1.80 1.64 1afoA9 ARG 96 HG2 -0.05 0.30 0.18 -0.04 1.67 2.05 1afoA9 ARG 96 HG3 -0.02 -0.10 0.01 -0.04 1.67 1.53 1afoA9 ARG 96 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1afoA9 ARG 96 HD3 -0.03 -0.11 -0.02 -0.04 3.22 3.02 1afoA9 ARG 97 H -0.20 0.57 -0.11 -0.55 8.46 8.17 1afoA9 ARG 97 HA -0.13 -0.06 0.39 -0.75 4.34 3.79 1afoA9 ARG 97 HB2 -0.12 0.12 0.24 -0.04 1.90 2.09 1afoA9 ARG 97 HB3 -0.07 -0.02 -0.01 -0.04 1.80 1.65 1afoA9 ARG 97 HG2 -0.18 -0.04 0.04 -0.04 1.67 1.44 1afoA9 ARG 97 HG3 -0.27 0.00 0.01 -0.04 1.67 1.37 1afoA9 ARG 97 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1afoA9 ARG 97 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.13 1afoA9 LEU 98 H -0.06 0.58 -0.07 -0.55 8.37 8.27 1afoA9 LEU 98 HA -0.03 -0.03 0.40 -0.75 4.35 3.94 1afoA9 LEU 98 HB2 -0.03 0.09 0.23 -0.04 1.64 1.89 1afoA9 LEU 98 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 1afoA9 LEU 98 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1afoA9 LEU 98 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1afoA9 LEU 98 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1afoA9 ILE 99 H -0.04 0.52 -0.10 -0.55 8.25 8.09 1afoA9 ILE 99 HA -0.02 -0.04 0.48 -0.75 4.18 3.85 1afoA9 ILE 99 HB -0.02 -0.11 0.06 -0.04 1.89 1.78 1afoA9 ILE 99 HG12 -0.05 0.20 0.32 -0.04 1.49 1.93 1afoA9 ILE 99 HG13 -0.04 0.16 0.06 -0.04 1.21 1.35 1afoA9 ILE 99 HG23 -0.02 -0.00 0.02 -0.04 0.93 0.89 1afoA9 ILE 99 HD13 -0.03 -0.07 -0.01 -0.04 0.88 0.73 1afoA9 LYS 100 H -0.05 0.57 -0.17 -0.55 8.42 8.21 1afoA9 LYS 100 HA -0.03 -0.03 0.60 -0.75 4.32 4.10 1afoA9 LYS 100 HB2 -0.07 0.14 0.06 -0.04 1.87 1.96 1afoA9 LYS 100 HB3 -0.06 -0.04 0.00 -0.04 1.79 1.65 1afoA9 LYS 100 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.30 1afoA9 LYS 100 HG3 -0.03 -0.12 0.11 -0.04 1.46 1.38 1afoA9 LYS 100 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.64 1afoA9 LYS 100 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.54 1afoA9 LYS 100 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1afoA9 LYS 100 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1afoA9 LYS 101 H -0.02 0.10 0.09 -0.55 8.42 8.03 1afoA9 LYS 101 HA -0.02 0.09 0.26 -0.75 4.32 3.90 1afoA9 LYS 101 HB2 -0.02 0.04 -0.32 -0.04 1.87 1.53 1afoA9 LYS 101 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.68 1afoA9 LYS 101 HG2 -0.01 -0.17 0.05 -0.04 1.46 1.29 1afoA9 LYS 101 HG3 -0.02 0.11 0.32 -0.04 1.46 1.83 1afoA9 LYS 101 HD2 -0.02 0.23 0.07 -0.04 1.69 1.93 1afoA9 LYS 101 HD3 -0.02 -0.07 -0.40 -0.04 1.68 1.15 1afoA9 LYS 101 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1afoA9 LYS 101 HE3 -0.01 -0.14 -0.01 -0.04 2.99 2.79