============================================================================= 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 -30.460 2.513 6.667 -99.200 -91.000 HIS 6 0.900 -27.396 -2.479 11.364 -99.200 -91.000 PHE 7 1.000 -24.584 -1.706 2.005 -99.200 -91.000 PHE 17 1.000 -12.700 1.975 2.895 -99.200 -91.000 TYR 32 0.840 13.288 3.291 12.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA4 VAL 62 HA -0.07 -0.08 0.21 -0.75 4.13 3.44 1afoA4 VAL 62 HB -0.04 -0.00 -0.05 -0.04 2.12 1.99 1afoA4 VAL 62 HG13 -0.08 -0.04 0.04 -0.04 0.97 0.85 1afoA4 VAL 62 HG23 -0.04 -0.00 0.04 -0.04 0.95 0.91 1afoA4 GLN 63 H -0.09 0.14 0.15 -0.55 8.47 8.12 1afoA4 GLN 63 HA -0.03 0.21 0.76 -0.75 4.36 4.55 1afoA4 GLN 63 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.09 1afoA4 GLN 63 HB3 -0.04 0.11 -0.22 -0.04 2.02 1.83 1afoA4 GLN 63 HG2 -0.06 0.07 -0.09 -0.04 2.40 2.29 1afoA4 GLN 63 HG3 -0.10 -0.07 0.01 -0.04 2.39 2.20 1afoA4 GLN 63 HE21 -0.07 -0.01 -0.13 -0.04 6.97 6.72 1afoA4 GLN 63 HE22 0.06 -0.08 -0.19 -0.04 7.69 7.43 1afoA4 LEU 64 H -0.01 0.25 0.04 -0.55 8.37 8.10 1afoA4 LEU 64 HA -0.02 0.09 0.95 -0.75 4.35 4.62 1afoA4 LEU 64 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 1afoA4 LEU 64 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 1afoA4 LEU 64 HG -0.02 -0.01 -0.51 -0.04 1.64 1.06 1afoA4 LEU 64 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1afoA4 LEU 64 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1afoA4 ALA 65 H 0.04 0.07 -0.01 -0.55 8.40 7.95 1afoA4 ALA 65 HA 0.07 0.23 0.70 -0.75 4.34 4.59 1afoA4 ALA 65 HB3 0.11 0.02 -0.03 -0.04 1.41 1.48 1afoA4 HIS 66 H 0.10 0.03 0.03 -0.55 8.41 8.02 1afoA4 HIS 66 HA 0.08 -0.03 0.36 -0.75 4.63 4.28 1afoA4 HIS 66 HB2 -0.00 -0.03 -0.15 -0.04 3.26 3.04 1afoA4 HIS 66 HB3 -0.08 0.19 0.19 -0.04 3.20 3.46 1afoA4 HIS 66 HD2 -0.10 0.03 -0.02 -0.04 6.97 6.83 1afoA4 HIS 66 HE1 0.00 0.00 -0.01 -0.04 7.75 7.71 1afoA4 HIS 67 H 0.10 -0.04 -0.02 -0.55 8.41 7.91 1afoA4 HIS 67 HA 0.09 0.18 0.59 -0.75 4.63 4.74 1afoA4 HIS 67 HB2 0.04 -0.08 -0.41 -0.04 3.26 2.78 1afoA4 HIS 67 HB3 0.04 0.00 -0.19 -0.04 3.20 3.01 1afoA4 HIS 67 HD2 0.06 -0.10 0.07 -0.04 6.97 6.96 1afoA4 HIS 67 HE1 0.04 -0.02 0.02 -0.04 7.75 7.74 1afoA4 PHE 68 H 0.09 0.08 0.03 -0.55 8.34 7.99 1afoA4 PHE 68 HA 0.01 0.04 0.36 -0.75 4.62 4.28 1afoA4 PHE 68 HB2 -0.02 0.11 -0.47 -0.04 3.15 2.73 1afoA4 PHE 68 HB3 0.01 -0.06 0.07 -0.04 3.06 3.05 1afoA4 PHE 68 HD2 -0.04 -0.06 -0.07 -0.04 7.28 7.06 1afoA4 PHE 68 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 1afoA4 PHE 68 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 1afoA4 SER 69 H 0.24 0.83 0.17 -0.55 8.46 9.15 1afoA4 SER 69 HA 0.11 0.01 0.27 -0.75 4.49 4.12 1afoA4 SER 69 HB2 0.04 0.19 0.36 -0.04 3.95 4.50 1afoA4 SER 69 HB3 0.03 -0.03 0.11 -0.04 3.93 3.99 1afoA4 GLU 70 H 0.15 0.03 0.01 -0.55 8.60 8.24 1afoA4 GLU 70 HA 0.12 -0.02 0.38 -0.75 4.29 4.01 1afoA4 GLU 70 HB2 0.09 0.15 -0.31 -0.04 2.09 1.98 1afoA4 GLU 70 HB3 0.12 0.00 0.06 -0.04 1.99 2.13 1afoA4 GLU 70 HG2 0.15 -0.00 0.01 -0.04 2.34 2.46 1afoA4 GLU 70 HG3 0.09 -0.06 -0.01 -0.04 2.34 2.33 1afoA4 PRO 71 HA 0.14 0.15 0.31 -0.51 4.44 4.53 1afoA4 PRO 71 HB2 0.05 -0.19 -0.05 -0.04 2.28 2.05 1afoA4 PRO 71 HB3 0.24 0.08 0.10 -0.04 2.02 2.40 1afoA4 PRO 71 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1afoA4 PRO 71 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 1afoA4 PRO 71 HD2 0.09 0.11 0.17 -0.04 3.68 4.01 1afoA4 PRO 71 HD3 0.14 0.09 0.10 -0.04 3.65 3.94 1afoA4 GLU 72 H 0.03 0.16 0.17 -0.55 8.60 8.41 1afoA4 GLU 72 HA -0.01 0.17 0.45 -0.75 4.29 4.14 1afoA4 GLU 72 HB2 -0.01 -0.15 0.23 -0.04 2.09 2.12 1afoA4 GLU 72 HB3 -0.02 0.06 0.09 -0.04 1.99 2.08 1afoA4 GLU 72 HG2 0.01 0.09 0.13 -0.04 2.34 2.52 1afoA4 GLU 72 HG3 -0.00 0.00 0.15 -0.04 2.34 2.44 1afoA4 ILE 73 H -0.03 0.16 0.05 -0.55 8.25 7.88 1afoA4 ILE 73 HA -0.09 0.05 0.34 -0.75 4.18 3.74 1afoA4 ILE 73 HB -0.04 0.03 0.13 -0.04 1.89 1.97 1afoA4 ILE 73 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.37 1afoA4 ILE 73 HG13 -0.09 -0.03 0.05 -0.04 1.21 1.10 1afoA4 ILE 73 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1afoA4 ILE 73 HD13 -0.03 0.02 0.03 -0.04 0.88 0.85 1afoA4 THR 74 H -0.13 0.01 -0.59 -0.55 8.28 7.02 1afoA4 THR 74 HA -0.64 0.03 0.37 -0.75 4.39 3.40 1afoA4 THR 74 HB -0.09 0.07 -0.06 -0.04 4.32 4.20 1afoA4 THR 74 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1afoA4 LEU 75 H -0.16 0.58 -0.06 -0.55 8.37 8.17 1afoA4 LEU 75 HA 0.13 0.00 0.48 -0.75 4.35 4.21 1afoA4 LEU 75 HB2 0.04 0.18 0.12 -0.04 1.64 1.93 1afoA4 LEU 75 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 1afoA4 LEU 75 HG 0.15 -0.01 0.03 -0.04 1.64 1.77 1afoA4 LEU 75 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1afoA4 LEU 75 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.90 1afoA4 ILE 76 H -0.12 0.75 -0.01 -0.55 8.25 8.32 1afoA4 ILE 76 HA -0.03 0.01 0.38 -0.75 4.18 3.78 1afoA4 ILE 76 HB -0.08 0.01 0.07 -0.04 1.89 1.85 1afoA4 ILE 76 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.43 1afoA4 ILE 76 HG13 -0.05 0.08 -0.04 -0.04 1.21 1.17 1afoA4 ILE 76 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1afoA4 ILE 76 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.63 1afoA4 ILE 77 H -0.24 0.76 -0.13 -0.55 8.25 8.09 1afoA4 ILE 77 HA -0.07 -0.03 0.40 -0.75 4.18 3.73 1afoA4 ILE 77 HB -0.48 0.13 0.19 -0.04 1.89 1.68 1afoA4 ILE 77 HG12 -0.08 -0.05 0.04 -0.04 1.49 1.36 1afoA4 ILE 77 HG13 -0.15 0.09 0.13 -0.04 1.21 1.24 1afoA4 ILE 77 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1afoA4 ILE 77 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.60 1afoA4 PHE 78 H -0.52 0.57 -0.18 -0.55 8.34 7.66 1afoA4 PHE 78 HA 0.00 -0.04 0.42 -0.75 4.62 4.24 1afoA4 PHE 78 HB2 0.00 0.11 0.24 -0.04 3.15 3.46 1afoA4 PHE 78 HB3 0.00 -0.08 0.07 -0.04 3.06 3.01 1afoA4 PHE 78 HD2 0.00 -0.08 -0.05 -0.04 7.28 7.11 1afoA4 PHE 78 HE2 -0.01 -0.06 -0.06 -0.04 7.38 7.21 1afoA4 PHE 78 HZ -0.01 -0.06 0.00 -0.04 7.32 7.21 1afoA4 GLY 79 H 0.09 0.82 -0.06 -0.55 8.43 8.74 1afoA4 GLY 79 HA2 0.07 -0.03 0.41 -0.51 4.01 3.95 1afoA4 GLY 79 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 1afoA4 VAL 80 H 0.02 0.66 -0.11 -0.55 8.24 8.26 1afoA4 VAL 80 HA 0.02 -0.03 0.41 -0.75 4.13 3.78 1afoA4 VAL 80 HB 0.01 0.15 0.22 -0.04 2.12 2.46 1afoA4 VAL 80 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 1afoA4 VAL 80 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.90 1afoA4 MET 81 H 0.07 0.63 -0.07 -0.55 8.47 8.55 1afoA4 MET 81 HA 0.04 -0.03 0.42 -0.75 4.52 4.20 1afoA4 MET 81 HB2 0.11 0.14 0.22 -0.04 2.15 2.58 1afoA4 MET 81 HB3 0.05 -0.06 0.04 -0.04 2.03 2.03 1afoA4 MET 81 HG2 0.06 -0.02 0.08 -0.04 2.63 2.71 1afoA4 MET 81 HG3 0.13 -0.01 0.01 -0.04 2.56 2.64 1afoA4 MET 81 HE3 0.06 -0.00 -0.00 -0.04 2.10 2.11 1afoA4 ALA 82 H 0.06 0.69 -0.08 -0.55 8.40 8.52 1afoA4 ALA 82 HA 0.02 -0.04 0.42 -0.75 4.34 3.99 1afoA4 ALA 82 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1afoA4 GLY 83 H 0.03 0.80 -0.05 -0.55 8.43 8.66 1afoA4 GLY 83 HA2 0.01 -0.04 0.41 -0.51 4.01 3.89 1afoA4 GLY 83 HA3 0.02 0.05 0.35 -0.51 4.01 3.91 1afoA4 VAL 84 H 0.02 0.62 -0.09 -0.55 8.24 8.24 1afoA4 VAL 84 HA 0.01 -0.03 0.42 -0.75 4.13 3.77 1afoA4 VAL 84 HB 0.02 0.15 0.21 -0.04 2.12 2.46 1afoA4 VAL 84 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.86 1afoA4 VAL 84 HG23 0.01 0.02 0.06 -0.04 0.95 1.01 1afoA4 ILE 85 H 0.02 0.56 -0.10 -0.55 8.25 8.18 1afoA4 ILE 85 HA 0.01 -0.03 0.42 -0.75 4.18 3.83 1afoA4 ILE 85 HB 0.01 0.15 0.23 -0.04 1.89 2.24 1afoA4 ILE 85 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 1afoA4 ILE 85 HG13 0.01 -0.02 0.08 -0.04 1.21 1.25 1afoA4 ILE 85 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1afoA4 ILE 85 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1afoA4 GLY 86 H 0.01 0.72 -0.05 -0.55 8.43 8.56 1afoA4 GLY 86 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 1afoA4 GLY 86 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1afoA4 THR 87 H 0.01 0.76 -0.05 -0.55 8.28 8.45 1afoA4 THR 87 HA 0.01 -0.04 0.42 -0.75 4.39 4.03 1afoA4 THR 87 HB 0.01 0.14 0.21 -0.04 4.32 4.65 1afoA4 THR 87 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.12 1afoA4 ILE 88 H 0.01 0.63 -0.09 -0.55 8.25 8.25 1afoA4 ILE 88 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 1afoA4 ILE 88 HB 0.01 0.17 0.23 -0.04 1.89 2.26 1afoA4 ILE 88 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 1afoA4 ILE 88 HG13 0.01 0.18 0.10 -0.04 1.21 1.46 1afoA4 ILE 88 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.80 1afoA4 ILE 88 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.83 1afoA4 LEU 89 H 0.02 0.59 -0.09 -0.55 8.37 8.34 1afoA4 LEU 89 HA 0.03 -0.03 0.43 -0.75 4.35 4.03 1afoA4 LEU 89 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 1afoA4 LEU 89 HB3 0.01 0.16 0.22 -0.04 1.64 1.99 1afoA4 LEU 89 HG 0.01 0.08 -0.12 -0.04 1.64 1.57 1afoA4 LEU 89 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 1afoA4 LEU 89 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 1afoA4 LEU 90 H 0.02 0.64 -0.08 -0.55 8.37 8.41 1afoA4 LEU 90 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 1afoA4 LEU 90 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 1afoA4 LEU 90 HB3 0.02 0.11 0.20 -0.04 1.64 1.93 1afoA4 LEU 90 HG 0.04 -0.06 0.06 -0.04 1.64 1.64 1afoA4 LEU 90 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1afoA4 LEU 90 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1afoA4 ILE 91 H 0.03 0.73 -0.07 -0.55 8.25 8.40 1afoA4 ILE 91 HA 0.04 -0.04 0.42 -0.75 4.18 3.85 1afoA4 ILE 91 HB 0.02 0.14 0.23 -0.04 1.89 2.25 1afoA4 ILE 91 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 1afoA4 ILE 91 HG13 0.02 0.12 0.09 -0.04 1.21 1.40 1afoA4 ILE 91 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 1afoA4 ILE 91 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1afoA4 SER 92 H 0.04 0.73 -0.07 -0.55 8.46 8.61 1afoA4 SER 92 HA 0.02 -0.03 0.41 -0.75 4.49 4.13 1afoA4 SER 92 HB2 0.05 -0.02 0.02 -0.04 3.95 3.97 1afoA4 SER 92 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 1afoA4 TYR 93 H 0.16 0.59 -0.10 -0.55 8.29 8.39 1afoA4 TYR 93 HA 0.00 -0.03 0.42 -0.75 4.56 4.19 1afoA4 TYR 93 HB2 0.00 0.02 0.15 -0.04 3.06 3.19 1afoA4 TYR 93 HB3 0.00 0.10 0.18 -0.04 2.98 3.22 1afoA4 TYR 93 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1afoA4 TYR 93 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 1afoA4 GLY 94 H 0.14 0.64 -0.06 -0.55 8.43 8.60 1afoA4 GLY 94 HA2 0.05 -0.03 0.42 -0.51 4.01 3.94 1afoA4 GLY 94 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 1afoA4 ILE 95 H 0.01 0.78 -0.04 -0.55 8.25 8.44 1afoA4 ILE 95 HA -0.02 -0.03 0.42 -0.75 4.18 3.79 1afoA4 ILE 95 HB -0.01 0.14 0.22 -0.04 1.89 2.20 1afoA4 ILE 95 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1afoA4 ILE 95 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.16 1afoA4 ILE 95 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.75 1afoA4 ILE 95 HD13 0.01 0.08 0.03 -0.04 0.88 0.96 1afoA4 ARG 96 H -0.08 0.68 -0.09 -0.55 8.46 8.43 1afoA4 ARG 96 HA -0.08 -0.04 0.40 -0.75 4.34 3.87 1afoA4 ARG 96 HB2 -0.28 0.15 0.22 -0.04 1.90 1.95 1afoA4 ARG 96 HB3 -0.16 -0.08 0.03 -0.04 1.80 1.56 1afoA4 ARG 96 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 1afoA4 ARG 96 HG3 -0.06 0.26 0.05 -0.04 1.67 1.87 1afoA4 ARG 96 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.09 1afoA4 ARG 96 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1afoA4 ARG 97 H -0.24 0.60 -0.10 -0.55 8.46 8.17 1afoA4 ARG 97 HA -0.15 -0.04 0.41 -0.75 4.34 3.80 1afoA4 ARG 97 HB2 -0.12 0.13 0.23 -0.04 1.90 2.10 1afoA4 ARG 97 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.67 1afoA4 ARG 97 HG2 -0.22 -0.04 0.05 -0.04 1.67 1.42 1afoA4 ARG 97 HG3 -0.46 0.02 0.03 -0.04 1.67 1.22 1afoA4 ARG 97 HD2 0.14 -0.05 -0.01 -0.04 3.22 3.27 1afoA4 ARG 97 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1afoA4 LEU 98 H -0.06 0.53 -0.10 -0.55 8.37 8.20 1afoA4 LEU 98 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 1afoA4 LEU 98 HB2 -0.01 -0.10 0.10 -0.04 1.64 1.59 1afoA4 LEU 98 HB3 -0.02 0.11 0.22 -0.04 1.64 1.90 1afoA4 LEU 98 HG -0.02 0.09 -0.19 -0.04 1.64 1.47 1afoA4 LEU 98 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1afoA4 LEU 98 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1afoA4 ILE 99 H -0.04 0.48 -0.12 -0.55 8.25 8.01 1afoA4 ILE 99 HA -0.02 -0.01 0.48 -0.75 4.18 3.88 1afoA4 ILE 99 HB -0.03 -0.10 0.03 -0.04 1.89 1.76 1afoA4 ILE 99 HG12 -0.05 0.27 0.33 -0.04 1.49 2.00 1afoA4 ILE 99 HG13 -0.05 0.14 0.12 -0.04 1.21 1.38 1afoA4 ILE 99 HG23 -0.02 -0.04 0.02 -0.04 0.93 0.84 1afoA4 ILE 99 HD13 -0.03 -0.06 -0.02 -0.04 0.88 0.73 1afoA4 LYS 100 H -0.06 0.86 -0.00 -0.55 8.42 8.66 1afoA4 LYS 100 HA -0.04 -0.12 0.43 -0.75 4.32 3.84 1afoA4 LYS 100 HB2 -0.08 -0.06 0.04 -0.04 1.87 1.72 1afoA4 LYS 100 HB3 -0.08 0.05 0.17 -0.04 1.79 1.89 1afoA4 LYS 100 HG2 -0.05 -0.04 -0.11 -0.04 1.46 1.22 1afoA4 LYS 100 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1afoA4 LYS 100 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 1afoA4 LYS 100 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.53 1afoA4 LYS 100 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1afoA4 LYS 100 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1afoA4 LYS 101 H -0.02 0.03 0.12 -0.55 8.42 8.00 1afoA4 LYS 101 HA -0.01 -0.06 0.23 -0.75 4.32 3.72 1afoA4 LYS 101 HB2 -0.02 0.03 -0.57 -0.04 1.87 1.27 1afoA4 LYS 101 HB3 -0.01 0.05 0.18 -0.04 1.79 1.97 1afoA4 LYS 101 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1afoA4 LYS 101 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 1afoA4 LYS 101 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.52 1afoA4 LYS 101 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 1afoA4 LYS 101 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1afoA4 LYS 101 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94